WorldWideScience

Sample records for nhsub 4sub 2s

  1. Improved GaSb surfaces using a (NH{sub 4}){sub 2}S/(NH{sub 4}){sub 2}S0{sub 4} solution

    Energy Technology Data Exchange (ETDEWEB)

    Murape, D.M., E-mail: Davison.Murape@live.nmmu.ac.za [Department of Physics, Nelson Mandela Metropolitan University, PO Box 77000, Port Elizabeth 6031 (South Africa); Eassa, N.; Nyamhere, C.; Neethling, J.H. [Department of Physics, Nelson Mandela Metropolitan University, PO Box 77000, Port Elizabeth 6031 (South Africa); Betz, R. [Department of Chemistry, Nelson Mandela Metropolitan University, PO Box 77000, Port Elizabeth 6031 (South Africa); Coetsee, E.; Swart, H.C. [Department of Physics, University of the Free State, PO Box 339, Bloemfontein 9300 (South Africa); Botha, J.R.; Venter, A. [Department of Physics, Nelson Mandela Metropolitan University, PO Box 77000, Port Elizabeth 6031 (South Africa)

    2012-05-15

    Bulk (1 0 0) n-GaSb surfaces have been treated with a sulphur based solution ((NH{sub 4}){sub 2}S/(NH{sub 4}){sub 2}SO{sub 4}) to which sulphur has been added, not previously reported for the passivation of GaSb surfaces. Au/n-GaSb Schottky barrier diodes (SBDs) fabricated on the treated material show significant improvement compared to that of the similar SBDs on the as-received material as evidenced by the lower ideality factor (n), higher barrier height ({phi}{sub b}) and lower contact resistance obtained. Additionally, the reverse leakage current, although not saturating, has been reduced by almost an order of magnitude at -0.2 V. The sample surfaces were studied by scanning electron microscopy (SEM) and X-ray photoelectron spectroscopy (XPS). The native oxide, Sb-O, present on the as-received material is effectively removed on treating with ([(NH{sub 4}){sub 2}S/(NH{sub 4}){sub 2}SO{sub 4}]+S) and (NH{sub 4}){sub 2}S. Analysis of the as-received surface by XPS, prior to and after argon sputtering, suggests that the native oxide layer is {<=}8.5 nm.

  2. Treatment for GaSb surfaces using a sulphur blended (NH{sub 4}){sub 2}S/(NH{sub 4}){sub 2}SO{sub 4} solution

    Energy Technology Data Exchange (ETDEWEB)

    Murape, D.M., E-mail: Davison.Murape@nmmu.ac.za [Department of Physics, Nelson Mandela Metropolitan University, PO Box 77000, Port Elizabeth, 6031 (South Africa); Eassa, N.; Neethling, J.H. [Department of Physics, Nelson Mandela Metropolitan University, PO Box 77000, Port Elizabeth, 6031 (South Africa); Betz, R. [Department of Chemistry, Nelson Mandela Metropolitan University, PO Box 77000, Port Elizabeth, 6031 (South Africa); Coetsee, E.; Swart, H.C. [Department of Physics, University of the Free State, PO Box 339, Bloemfontein, 9300 (South Africa); Botha, J.R.; Venter, A. [Department of Physics, Nelson Mandela Metropolitan University, PO Box 77000, Port Elizabeth, 6031 (South Africa)

    2012-07-01

    A sulphur based chemical, [(NH{sub 4}){sub 2}S/(NH{sub 4}){sub 2}SO{sub 4}] to which S has been added, not previously reported for the treatment of (1 0 0) n-GaSb surfaces, is introduced and benchmarked against the commonly used passivants Na{sub 2}S{center_dot}9H{sub 2}O and (NH{sub 4}){sub 2}S. The surfaces of the treated material were studied by scanning electron microscopy (SEM), Auger electron spectroscopy (AES) and X-ray photoelectron spectroscopy (XPS). It has been found that the native oxides present on the GaSb surface are more effectively removed when treated with ([(NH{sub 4}){sub 2}S/(NH{sub 4}){sub 2}SO{sub 4}] + S) than with (NH{sub 4}){sub 2}S or Na{sub 2}S{center_dot}9H{sub 2}O, as evidenced by the ratio of the O{sub 506eV} to Sb{sub 457eV} AES peaks. XPS results reveal that Sb{sub 2}S{sub 3}/Sb{sub 2}S{sub 5} 'replaces' Sb{sub 2}O{sub 3}/Sb{sub 2}O{sub 5}, suggesting that sulphur atoms substitute oxygen atoms in Sb{sub 2}O{sub 3}/Sb{sub 2}O{sub 5} to form Sb-S. It seems sulphurization only partially removes Ga{sub 2}O{sub 3}. Treatment with ([(NH{sub 4}){sub 2}S/(NH{sub 4}){sub 2}SO{sub 4}] + S) also results in a noteworthy improvement in the current-voltage (I-V) characteristics of Au/n-GaSb Schottky contacts compared to those fabricated on as-received material.

  3. NH{sub 4}-doped anodic WO{sub 3} prepared through anodization and subsequent NH{sub 4}OH treatment for water splitting

    Energy Technology Data Exchange (ETDEWEB)

    Choi, Yong-Wook; Kim, Sunkyu; Seong, Mijeong; Yoo, Hyeonseok; Choi, Jinsub, E-mail: jinsub@inha.ac.kr

    2015-01-01

    Highlights: • NN{sub 4}-doped WO{sub 3} was successfully fabricated by a wet-based method using ammonium hydroxide (NH{sub 4}OH). • (NH{sub 4}){sub 10}W{sub 12}O{sub 41} phase was formed during the NH{sub 4}OH treatment. • Over-doped NH{sub 4} in WO{sub 3} led to reduced photo-electrochemical performance for OER. • The optimized surface was achieved by thermal treatment of anodic WO{sub 3} with 2 g of NH{sub 4}OH solution. - Abstract: Tungsten trioxide (WO{sub 3}) prepared by anodization of a W foil was doped with NH{sub 4} through NH{sub 4}OH treatment at 450 °C. Since aqueous NH{sub 4}OH was used during doping instead of NH{sub 3} gas, the treatment step does not require complicated annealing facilities. Moreover, the state of doped N is a form of NH{sub 3}-W instead of W{sub 2}N, which lowers the bandgap but increases photocorrosion. We found that incorporation of NH{sub 4} into WO{sub 3} leads to reduction of the bandgap from 2.9 eV to 2.2 eV, regardless of the amount of NH{sub 4}OH treatment, lowering the onset potential and increasing the current density at fixed potential for oxygen evolution reaction under illumination. Scanning electron microscopy, X-ray diffraction and X-ray photoelectron spectroscopy were employed to investigate the surface morphologies, crystallinities of tungsten oxides and existence of NH{sub 4} doping, respectively. The bandgap energy was determined by UV–Vis spectroscopy to measure the transmittance and refraction. The water splitting performance of each sample was measured by electrochemical linear sweep voltammetry in a 3-electrode configuration under illumination.

  4. ZnCl{sub 2}- and NH{sub 4}Cl-hydroponics gel electrolytes for zinc-carbon batteries

    Energy Technology Data Exchange (ETDEWEB)

    Khalid, N.H.; Ismail, Y.M. Baba; Mohamad, A.A. [School of Materials and Mineral Resources Engineering, Universiti Sains Malaysia, 14300 Nibong Tebal, Penang (Malaysia)

    2008-01-21

    Absorbency testing is used to determine the percentage of ZnCl{sub 2} or NH{sub 4}Cl solution absorbed by a hydroponics gel (HPG). It is found that the absorbency of ZnCl{sub 2} or NH{sub 4}Cl solution decreases with increasing solution concentration. The conductivity of ZnCl{sub 2}- and NH{sub 4}Cl-HPG electrolytes is dependent on the solution concentration. A mixture of salt solution with HPG yields excellent gel polymer electrolytes with conductivities of 0.026 and 0.104 S cm{sup -1} at 3 M ZnCl{sub 2} and 7 M NH{sub 4}Cl, respectively. These gel electrolytes are then used to produce zinc-carbon cells. The fabricated cells give capacities of 8.8 and 10.0 mAh, have an internal resistance of 25.4 and 19.8 {omega}, a maximum power density of 12.7 and 12.2 mW cm{sup -2}, and a short-circuit current density of 29.1 and 33.9 mA cm{sup -2} for ZnCl{sub 2}- and NH{sub 4}Cl-HPG electrolytes, respectively. (author)

  5. Electrochemical formation of GaAs honeycomb structure using a fluoride-containing (NH{sub 4}){sub 2}SO{sub 4} solution

    Energy Technology Data Exchange (ETDEWEB)

    Morishita, Yoshitaka, E-mail: morisita@cc.tuat.ac.jp; Yamamoto, Hitoshi; Yokobori, Kuniyuki

    2014-04-01

    GaAs substrates were anodized in the (NH{sub 4}){sub 2}SO{sub 4} electrolyte with various fluoride concentrations. Scanning electron microscope (SEM) observation showed that highly regular honeycomb hollows were formed on the substrates anodized in the (NH{sub 4}){sub 2}SO{sub 4} electrolyte with a small amount of HF concentration. The regularity of hollows decreased with the increase of HF concentration. The average diameter of hollows increased with increasing anodizing voltage. The regularity of hollow diameters increased with the increase of anodizing time, irrespective of the anodizing voltage. Cross-sectional SEM image showed that the average depth of regular hollows was about 5 nm. In addition to the peak in the region of fundamental adsorption of GaAs with the peak wavelength at about 870 nm, photoluminescence spectra of samples anodized in the (NH{sub 4}){sub 2}SO{sub 4} electrolyte with HF concentration of 0.5 ml showed several peaks at about 610, 635, 670 and 720 nm. - Highlights: • We report on the electrochemical formation of GaAs honeycomb structure. • High regular hollows were formed by anodization in HF-containing (NH{sub 4}){sub 2}SO{sub 4} solution. • A thin porous layer was formed by anodization in HF-containing (NH{sub 4}){sub 2}SO{sub 4} solution. • This process is useful for preparing patterned substrate with a thin porous layer.

  6. Spontaneous piezoelectric effect as order parameter in (NH{sub 4}){sub 2}CuBr{sub 42H{sub 2}O crystal

    Energy Technology Data Exchange (ETDEWEB)

    Tylczyński, Z., E-mail: zbigtyl@amu.edu.pl; Wiesner, M.; Trzaskowska, A.

    2016-11-01

    Temperature change of piezoelectric properties of (NH{sub 4}){sub 2}CuBr{sub 42H{sub 2}O crystal in the low-temperature ferroelastoelectric phase is studied. The macroscopic order parameter is proved to be the h{sub 36} component of the spontaneous piezoelectric tensor. The critical exponent related with the phase transition is α=0.60±0.05.

  7. Thermal properties and phase transition in the fluoride, (NH{sub 4}){sub 3}SnF{sub 7}

    Energy Technology Data Exchange (ETDEWEB)

    Kartashev, A.V. [Kirensky Institute of Physics, Siberian Department of the Russian Academy of Sciences, 660036 Krasnoyarsk (Russian Federation); Astafijev Krasnoyarsk State Pedagogical University, 660049 Krasnoyarsk (Russian Federation); Gorev, M.V. [Kirensky Institute of Physics, Siberian Department of the Russian Academy of Sciences, 660036 Krasnoyarsk (Russian Federation); Institute of Engineering Physics and Radio Electronics, Siberian State University, 660074 Krasnoyarsk (Russian Federation); Bogdanov, E.V. [Kirensky Institute of Physics, Siberian Department of the Russian Academy of Sciences, 660036 Krasnoyarsk (Russian Federation); Krasnoyarsk State Agrarian University, 660049 Krasnoyarsk (Russian Federation); Flerov, I.N. [Kirensky Institute of Physics, Siberian Department of the Russian Academy of Sciences, 660036 Krasnoyarsk (Russian Federation); Institute of Engineering Physics and Radio Electronics, Siberian State University, 660074 Krasnoyarsk (Russian Federation); Laptash, N.M. [Institute of Chemistry, Far Eastern Department of the Russian Academy of Sciences, 690022 Vladivostok (Russian Federation)

    2016-05-15

    Calorimetric, dilatometric and differential thermal analysis studies were performed on (NH{sub 4}){sub 3}SnF{sub 7} for a wide range of temperatures and pressures. Large entropy (δS{sub 0}=22 J/mol K) and elastic deformation (δ(ΔV/V){sub 0}=0.89%) jumps have proven that the Pa-3↔Pm-3m phase transition is a strong first order structural transformation. A total entropy change of ΔS{sub 0}=32.5 J/mol K is characteristic for the order–disorder phase transition, and is equal to the sum of entropy changes in the related material, (NH{sub 4}){sub 3}TiF{sub 7}, undergoing transformation between the two cubic phases through the intermediate phases. Hydrostatic pressure decreases the stability of the high temperature Pm-3m phase in (NH{sub 4}){sub 3}SnF{sub 7}, contrary to (NH{sub 4}){sub 3}TiF{sub 7}, characterised by a negative baric coefficient. The effect of experimental conditions on the chemical stability of (NH{sub 4}){sub 3}SnF{sub 7} was observed. - Graphical abstract: Strong first order structural transformation Pa-3↔Pm-3m in (NH{sub 4}){sub 3}SnF{sub 7} is associated with very large total entropy change of ΔS{sub 0}=32.5 J/mol K characteristic for the ordering processes and equal to the sum of entropy changes in the related (NH{sub 4}){sub 3}TiF{sub 7} undergoing transformation between the same two cubic phases through the intermediate phases. - Highlights: • (NH{sub 4}){sub 3}SnF{sub 7} undergoes strong first order Pa-3↔Pm-3m phase transition. • Anomalous behaviour of ΔC{sub p} and ΔV/V exists far below phase transition temperature. • Structural distortions are accompanied by huge total entropy change ΔS≈Rln50. • High pressure strongly increases the stability of Pa-3 phase in (NH{sub 4}){sub 3}SnF{sub 7}. • Entropy of the Pa-3↔Pm-3m phase transition does not depend on pressure.

  8. Signature of quantum entanglement in NH{sub 4}CuPO{sub 4}·H{sub 2}O

    Energy Technology Data Exchange (ETDEWEB)

    Chakraborty, Tanmoy, E-mail: tanmoy@iiserkol.ac.in; Singh, Harkirat; Mitra, Chiranjib, E-mail: chiranjib@iiserkol.ac.in [Indian Institute of Science Education and Research (IISER) Kolkata, Mohanpur Campus, PO: BCKV Campus Main Office, Mohanpur 741252, Nadia, West Bengal (India)

    2014-01-21

    Entangled solid state systems have gained a great deal of attention due to their fruitful applications in modern quantum technologies. Herein, detection of entanglement content from experimental magnetic susceptibility and specific heat data is reported for NH{sub 4}CuPO{sub 4}·H{sub 2}O in its solid state crystalline form. NH{sub 4}CuPO{sub 4}·H{sub 2}O is a prototype of Heisenberg spin 1/2 dimer system. Temperature dependent magnetic susceptibility and specific data are fitted to an isolated dimer model and the exchange coupling constant is determined. Field dependent magnetization isotherms taken at different temperatures are plotted in a three dimensional plot. Subsequently, entanglement is detected both from susceptibility and specific heat through two different entanglement measures; entanglement witness and entanglement of formation. The temperature evolution of entanglement is studied and the critical temperature is determined up to which entanglement exists. Temperature dependent nature of entanglement extracted from susceptibility and specific heat shows good consistency with each other. Moreover, the field dependent entanglement is also investigated.

  9. Limited overshooting of NH{sub 4}{sup +} ions in ammonium perchlorate; Ograniczene przeskoki jonow NH{sub 4}{sup +} w nadchloranie amonowym

    Energy Technology Data Exchange (ETDEWEB)

    Birczynski, A.; Lalowicz, Z.T. [Inst. of Nuclear Physics, Cracow (Poland); Ingman, L.P.; Punkkinen, M.; Ylinen, E.E. [Wihuri Physical Lab., Turku Univ., Turku (Finland)

    1995-12-31

    The interpretation of NMR spectra for polycrystalline sample of ammonium perchlorate in helium temperature assumes the tunneling of NH{sub 4}{sup +}. Such interpretation does not agree with experimental data. The hypothesis of additional motion (fast rotation around one of C3 axis) has been checked and discussed on the base of NMR spectra of NH{sub 4}ClO{sub 4} monocrystal for the temperature range 2.1-25 K. 9 refs, 1 fig.

  10. Limited overshooting of NH{sub 4}{sup +} ions in ammonium perchlorate; Ograniczene przeskoki jonow NH{sub 4}{sup +} w nadchloranie amonowym

    Energy Technology Data Exchange (ETDEWEB)

    Birczynski, A; Lalowicz, Z T [Inst. of Nuclear Physics, Cracow (Poland); Ingman, L P; Punkkinen, M; Ylinen, E E [Wihuri Physical Lab., Turku Univ., Turku (Finland)

    1996-12-31

    The interpretation of NMR spectra for polycrystalline sample of ammonium perchlorate in helium temperature assumes the tunneling of NH{sub 4}{sup +}. Such interpretation does not agree with experimental data. The hypothesis of additional motion (fast rotation around one of C3 axis) has been checked and discussed on the base of NMR spectra of NH{sub 4}ClO{sub 4} monocrystal for the temperature range 2.1-25 K. 9 refs, 1 fig.

  11. Thermal Annealing of Paramagnetic Defects Induced by Gamma Irradiation in (NH{sub 4}){sub 2}SO{sub 4} and (ND{sub 4}){sub 2}SO{sub 4} Single Crystals: Experimental Verification of the Theory of Fletcher and Brown; Recuit Thermique des Defauts Paramagnetiques Induits par Irradiation Gamma dans des Monocristaux de (NH{sub 4}){sub 2}SO{sub 4} et (ND{sub 4}){sub 2}SO{sub 4}: Verification Experimentale de la Theorie de Fletcher et Brown; 0422 0415 0420 041c 0414 ; Regeneracion Termica de los Defectos Paramagneticos Inducidos por Irradiacion Gamma en Monocristales de (NH{sub 4}){sub 2}SO{sub 4} y (ND{sub 4}){sub 2}SO{sub 4}: Verificacion Experimental de la Teoria de Fletcher y Brown

    Energy Technology Data Exchange (ETDEWEB)

    Calusaru, A.; Barbur, I.; Ursu, I. [Institut de Physique Atomique, Bucarest (Romania); Universite ' Babes' , Cluj (Romania)

    1965-04-15

    ,996 y 2,0032, respectivamente. El estudio de la regeneracion por recocido del primer radical en el intervalo 60 Degree-Sign -170 Degree-Sign C revela la existencia de una cinetica con un solo rellano correspondiente a una recombinacion total de los radicales. Se ha podido establecer, para cada isoterma, la ecuacion correspondiente utilizando la funcion de errores deducida por Fletcher y Brown considerando el modelo de recombinacion de pares inicialmente correlacionados (y luego liberados) segun un proceso aleatorio. La concordancia entre los resultados experimentales y la funcion se obtiene corrigiendo esta mediante un factor alfa. La curva compuesta de recocido se ajusta muy bien a la funcion de errores corregida. Aplicando el metodo fenomenologico de Fletcher y Brown para calcular la energia de activacion, se ha hallado el valor de 1,594 eV, correspondiente al primer radical en el (NH{sub 4}){sub 2}SO{sub 4}. Basandose en la variacion del coeficiente de difusion con la temperatura, se ha determinado el valor de 1,592 eV para la misma energia de activacion. Aplicando el metodo de Vand-Primack se ha hallado el valor de 1,45 eV, menor que los dos anteriores. Se estima, en conclusion, que el modelo de recombinacion de pares correlacionados segun un proceso aleatorio es aplicable en la formula dada por la teoria cuando la interaccion de las especies formadas con la red es bastante debil; en esas condiciones, los pares correlacionados inicialmente pueden liberarse. (author) [Russian] V obluchennyh kristallah (NH{sub 4}){sub 2}SO{sub 4} i (ND{sub 4}){sub 2}SO{sub 4} s pomoshh'ju metoda rezonansa spina jelektrona byli identificirovany dva paramagnitnyh vida. Konstanta g pervogo radikala sostavljaet 2,014 i vtorogo-2,020 dlja sul'fata ammonija s vodorodom; te zhe konstanty dlja dejterirovannogo kristalla sostavljajut 1,9996 i 2,0032. Izuchenie otzhiga pervogo radikala pri temperaturah mezhdu 60 Degree-Sign i 170 Degree-Sign C pokazalo, chto v dannom sluchae imeet mesto

  12. Modeling impacts of NH{sub 3} on uptake of H{sub 2}SO{sub 4} by charged nucleating nanoparticles in the Earth's atmosphere

    Energy Technology Data Exchange (ETDEWEB)

    Nadykto, A. B., E-mail: anadykto@gmail.com [Atmospheric Science Research Center, State University of New York at Albany, 251 Fuller Road, Albany, NY 12203 (United States); Department of Applied Mathematics, Moscow State University of Technology “STANKIN”, Vadkovsky per. 1, Moscow 127055 (Russian Federation); Nazarenko, K. M.; Markov, P. N. [Department of Applied Mathematics, Moscow State University of Technology “STANKIN”, Vadkovsky per. 1, Moscow 127055 (Russian Federation); Yu, F. [Atmospheric Science Research Center, State University of New York at Albany, 251 Fuller Road, Albany, NY 12203 (United States)

    2016-06-08

    The understanding of the role of ammonia, a well-known stabilizer of binary sulfuric acid-water clusters, in the gas-to-nanoparticle conversion in the Earth atmosphere is critically important for the assessment of aerosol radiative forcing associated with the climate changes. The sulfuric acid H{sub 2}SO{sub 4} is present in the atmosphere in the form of the gas-phase hydrates (H{sub 2}SO{sub 4})(H{sub 2}O){sub n}, whose interaction with NH{sub 3} leads to the formation of more stable bisulfate clusters (NH{sub 3})(H{sub 2}SO{sub 4})(H{sub 2}O){sub n}. Although the impact of NH{sub 3} on the thermochemical stability of binary clusters nucleating homogeneously has been studied in some detail in the past, the effect of ammonia on other microphysical properties relevant to nucleation remains insufficiently well understood. In the present study, the effect of ammonia on the electrical dipole moment controlling the nucleation of airborne ions via the dipole-charge interaction has been investigated using the Density Functional Theory (DFT), ab initio MP2 and model chemistry G3 methods. The presence of ammonia in (H{sub 2}SO{sub 4})(H{sub 2}O){sub n} is found to lead to very large enhancement in the dipole moment, which exceeds 2.0-2.5 Debyes (∼60-80%), 3.7-5.0 Debyes (∼90-180%), 1.4-4.5 Debyes (∼50-150%) and 2.1-5.5 Debyes (∼60-700%) for n = 0, n = 1, n = 2 and n = 3, respectively. The implications of this include the significantly increased uptake of the sulfuric acid, the key atmospheric nucleation precursor, by airborne ions and neutrals (due to dipole-dipole interaction), enhanced nucleation rates and the elevated production of ultrafine particles, which cause adverse health impacts.

  13. Pressure induced polymorphism in ammonium azide (NH{sub 4}N{sub 3})

    Energy Technology Data Exchange (ETDEWEB)

    Medvedev, S.A., E-mail: s.medvedev@mpic.de [Max-Planck-Institute for Chemistry, Postfach 3060, D-55020 Mainz (Germany); Institute fuer Anorganische und Analytische Chemie, Johannes Gutenberg-Universitaet, D-55099 Mainz (Germany); Eremets, M.I. [Max-Planck-Institute for Chemistry, Postfach 3060, D-55020 Mainz (Germany); Evers, J.; Klapoetke, T.M. [Energetic Materials Research, Ludwig-Maximilian University Munich (LMU), Butenandtstrasse 5-13(D), D-81377 Munich (Germany); Palasyuk, T. [Max-Planck-Institute for Chemistry, Postfach 3060, D-55020 Mainz (Germany); Institute of Physical Chemistry, Polish Academy of Sciences, Kasprzaka 44/52, 01-224 Warsaw (Poland); Trojan, I.A. [Max-Planck-Institute for Chemistry, Postfach 3060, D-55020 Mainz (Germany)

    2011-07-28

    Graphical abstract: Polymorph phase transition is observed in NH{sub 4}N{sub 3} at {approx}3 GPa by pressure dependent Raman studies. The strength of hydrogen bond appears to be modified at the phase transition as illustrated by dependence of N-H stretching frequency on pressure shown on figure. Highlights: {yields} Ammonium azide (NH{sub 4}N{sub 3}) studied at high pressures by Raman spectroscopy. {yields} Phase transition is observed at pressure {approx}3 GPa. {yields} Strength of hydrogen bond appears to be modified at the phase transition. {yields} NH{sub 4}N{sub 3} remain in molecular form up to pressures above 50 GPa. - Abstract: Pressure-dependent Raman spectroscopy studies reveal polymorph phase transition in simple molecular ionic crystal NH{sub 4}N{sub 3} at pressure {approx}3 GPa unobserved by recent abinitio evolutionary structure searches. Hydrogen bonding is spectroscopically evident in both low- and high-pressure phases. The strength of hydrogen bond appears to be modified at the phase transition: in the low-pressure phase NH{sub 4}N{sub 3} behaves as system with very strong hydrogen bonding whereas changes of spectra with pressure in the high-pressure phase are indicative of weak or medium-strength hydrogen bonds. The high pressure phase is most likely thermodynamically stable at least up to pressure {approx}55 GPa contradicting the abinitio studies predicting transformation of NH{sub 4}N{sub 3} to nonmolecular hydronitrogen solid at 36 GPa.

  14. Surface study and sensing activity of nanotubular indium trioxide to NH{sub 3}, H{sub 2}S, NO{sub 2} and CO environmental pollutants

    Energy Technology Data Exchange (ETDEWEB)

    Zamani, Mehdi, E-mail: m.zamani@du.ac.ir

    2016-02-15

    Graphical abstract: - Highlights: • Molecular and electronic structures of indium oxide nanotube were investigated. • Gas sensing performance of this compound was studied using DFT. • Interaction of environmental pollutants with nanotube surface was examined. - Abstract: Molecular and electronic structures of nanotubular indium trioxide were studied using B3LYP and CAM-B3LYP density functional methods. Three nanotube models including nanotubes with closed ends (CENT), one opened end (OOENT) and two opened ends (TOENT) were considered. The highest occupied molecular orbital (HOMO) of CENT is distributed over the entire nanotube; while it is distributed on the end cap of OOENT. In both CENT and OOENT, the distribution of the lowest unoccupied molecular orbital (LUMO) is on the end caps. HOMO and LUMO of TOENT are distributed on the center of nanotube. The sensing activity of OOENT to environmental pollutants was evaluated regarding the interaction of nanotube with NH{sub 3}, H{sub 2}S, NO{sub 2} and CO molecules. Adsorptions over different positions of OOENT are exothermic and the NH{sub 3} adsorption is thermodynamically more favorable. The selectivity of OOENT toward gaseous pollutants is investigated as NH{sub 3} > H{sub 2}S > CO > NO{sub 2}. Interaction of NO{sub 2} and CO over the closed end (end cap) of nanotube is preferred; while adsorption of NH{sub 3} and H{sub 2}S on the opened end is more favorable.

  15. A facile method to synthesize nitrogen and fluorine co-doped TiO{sub 2} nanoparticles by pyrolysis of (NH{sub 4}){sub 2}TiF{sub 6}

    Energy Technology Data Exchange (ETDEWEB)

    Chen Daimei; Jiang Zhongyi; Geng Jiaqing; Zhu Juhong; Yang Dong, E-mail: dyangdong@hotmail.co [Tianjin University, Key Laboratory for Green Chemical Technology, School of Chemical Engineering and Technology (China)

    2009-02-15

    The nitrogen and fluorine co-doped TiO{sub 2} (N-F-TiO{sub 2}) nanoparticles of anatase crystalline structure were prepared by a facile method of (NH{sub 4}){sub 2}TiF{sub 6} pyrolysis, and characterized by thermogravimetry-differential thermal analysis (TG-DTA), X-ray diffraction (XRD), transmission electron microscopy (TEM), X-ray photoelectron spectroscopy (XPS), and ultraviolet visible (UV-Vis) spectroscopy etc. With the increase of calcination temperature, (NH{sub 4}){sub 2}TiF{sub 6} decomposed into TiOF{sub 2} and NH{sub 4}TiOF{sub 3} at first, and then formed anatase-type TiO{sub 2} with thin sheet morphology. H{sub 3}BO{sub 3} as oxygen source can promote the formation of anatase TiO{sub 2}, but decrease the F content in the N-F-TiO{sub 2} materials due to the formation of volatile BF{sub 3} during the precursor decomposition. The photocatalytic activity of the obtained N-F-TiO{sub 2} samples was evaluated by the methylene blue degradation under visible light, and all the samples exhibited much higher photocatalytic activity than P25. Moreover, the merits and disadvantages of this proposed method to prepare doped TiO{sub 2} are discussed.

  16. Hydrogen selective NH{sub 2}-MIL-53(Al) MOF membranes with high permeability

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Feng; Zou, Xiaoqin; Gao, Xue; Fan, Songjie; Sun, Fuxing; Ren, Hao; Zhu, Guangshan [State Key Laboratory of Inorganic, Synthesis and Preparative Chemistry, Jilin University, Changchun (China)

    2012-09-11

    Hydrogen-based energy is a promising renewable and clean resource. Thus, hydrogen selective microporous membranes with high performance and high stability are demanded. Novel NH{sub 2}-MIL-53(Al) membranes are evaluated for hydrogen separation for this goal. Continuous NH{sub 2}-MIL-53(Al) membranes have been prepared successfully on macroporous glass frit discs assisted with colloidal seeds. The gas sorption ability of NH{sub 2}-MIL-53(Al) materials is studied by gas adsorption measurement. The isosteric heats of adsorption in a sequence of CO{sub 2}> N{sub 2}> CH{sub 4}{approx} H{sub 2} indicates different interactions between NH{sub 2}-MIL-53(Al) framework and these gases. As-prepared membranes are measured by single and binary gas permeation at different temperatures. The results of singe gas permeation show a decreasing permeance in an order of H{sub 2}> CH{sub 4}> N{sub 2}> CO{sub 2}, suggesting that the diffusion and adsorption properties make significant contributions in the gas permeation through the membrane. In binary gas permeation, the NH{sub 2}-MIL-53(Al) membrane shows high selectivity for H{sub 2} with separation factors of 20.7, 23.9 and 30.9 at room temperature (288 K) for H{sub 2} over CH{sub 4}, N{sub 2} and CO{sub 2}, respectively. In comparison to single gas permeation, a slightly higher separation factor is obtained due to the competitive adsorption effect between the gases in the porous MOF membrane. Additionally, the NH{sub 2}-MIL-53(Al) membrane exhibits very high permeance for H{sub 2} in the mixtures separation (above 1.5 x 10{sup -6} mol m{sup -2} s{sup -1} Pa{sup -1}) due to its large cavity, resulting in a very high separation power. The details of the temperature effect on the permeances of H{sub 2} over other gases are investigated from 288 to 353 K. The supported NH{sub 2}-MIL-53(Al) membranes with high hydrogen separation power possess high stability, resistance to cracking, temperature cycling and show high reproducibility

  17. Low energy electron attachment to cyanamide (NH{sub 2}CN)

    Energy Technology Data Exchange (ETDEWEB)

    Tanzer, Katrin; Denifl, Stephan, E-mail: Andrzej.Pelc@poczta.umcs.lublin.pl, E-mail: Stephan.Denifl@uibk.ac.at [Institut für Ionenphysik und Angewandte Physik, Leopold Franzens Universität Innsbruck, Technikerstr. 25, 6020 Innsbruck (Austria); Pelc, Andrzej, E-mail: Andrzej.Pelc@poczta.umcs.lublin.pl, E-mail: Stephan.Denifl@uibk.ac.at [Mass Spectrometry Department, Institute of Physics, Marie Curie-Sklodowska University, Pl. M. C.-Sklodowskiej 1, 20-031 Lublin (Poland); Huber, Stefan E. [Institut für Ionenphysik und Angewandte Physik, Leopold Franzens Universität Innsbruck, Technikerstr. 25, 6020 Innsbruck (Austria); Lehrstuhl für Theoretische Chemie, Technische Universität München, Lichtenbergstr. 4, 85747 Garching (Germany); Czupyt, Z. [Ion Microprobe Facility Micro-area Analysis Laboratory, Polish Geological Institute–National Research Institute, Rakowiecka 4, 00-975 Warszawa (Poland)

    2015-01-21

    Cyanamide (NH{sub 2}CN) is a molecule relevant for interstellar chemistry and the chemical evolution of life. In the present investigation, dissociative electron attachment to NH{sub 2}CN has been studied in a crossed electron–molecular beams experiment in the electron energy range from about 0 eV to 14 eV. The following anionic species were detected: NHCN{sup −}, NCN{sup −}, CN{sup −}, NH{sub 2}{sup −}, NH{sup −}, and CH{sub 2}{sup −}. The anion formation proceeds within two broad electron energy regions, one between about 0.5 and 4.5 eV and a second between 4.5 and 12 eV. A discussion of possible reaction channels for all measured negative ions is provided. The experimental results are compared with calculations of the thermochemical thresholds of the anions observed. For the dehydrogenated parent anion, we explain the deviation between the experimental appearance energy of the anion with the calculated corresponding reaction threshold by electron attachment to the isomeric form of NH{sub 2}CN—carbodiimide.

  18. Crystal structure and characterization of the novel NH{sup +} Midline-Horizontal-Ellipsis N hydrogen bonded polar crystal [NH{sub 2}(CH{sub 2}){sub 4}NH][BF{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Wojtas, M., E-mail: maciej.wojtas@chem.uni.wroc.pl [Faculty of Chemistry, University of Wroclaw, Joliot-Curie 14, 50-383 Wroclaw (Poland); Gagor, A. [W. Trzebiatowski Institute of Low Temperature and Structure Research, Polish Academy of Science, PO Box 1410, 50-950 Wroclaw (Poland); Czupinski, O. [Faculty of Chemistry, University of Wroclaw, Joliot-Curie 14, 50-383 Wroclaw (Poland); Medycki, W. [Institute of Molecular Physics, Polish Academy of Science, Smoluchowskiego 17, 60-179 Poznan (Poland); Jakubas, R. [Faculty of Chemistry, University of Wroclaw, Joliot-Curie 14, 50-383 Wroclaw (Poland)

    2012-03-15

    Dielectric properties and phase transitions of the piperazinium tetrafluoroborate ([NH{sub 2}(CH{sub 2}){sub 4}NH][BF{sub 4}], abbreviated as PFB) crystal are related to the one-dimensional arrangement of the cations linked by the bistable NH{sup +} Midline-Horizontal-Ellipsis N hydrogen bonds and molecular motions of the [BF{sub 4}]{sup -} units. The crystal structure of [NH{sub 2}(CH{sub 2}){sub 4}NH][BF{sub 4}] is monoclinic at room temperature with the polar space group Pn. The polar/acentric properties of the room temperature phase IV have been confirmed by the piezoelectric and pyroelectric measurements. DSC measurements show that the compound undergoes three first-order structural phase transitions: at 421/411 K (heating/cooling), at 386/372 K and at 364/349 K. {sup 1}H and {sup 19}F NMR measurements indicate the reorientational motions of [BF{sub 4}]{sup -} anions and piperazinium(+) cations as well as the proton motion in the hydrogen-bonded chains of piperazine along the [001] direction. Over the phase I the isotropic reorientational motions or even self-diffusion of the cations and anions are expected. The conductivity measurements in the vicinity of the II-I PT indicate a superionic phase over the phase I. - Graphical abstract: It must be emphasized that the titled compound represents the first organic-inorganic simple salt containing the single-protonated piperazinium cation which was studied by means of the wide variety of experimental techniques. A survey of Cambridge Structural Database (CSD version 5.32 (November 2010) and updates (May 2011)) for structure containing the piperazinium cations yields 248 compounds with the doubly protonated piperazinium(2+) cations and only eight compounds with the singly protonated piperazinium(+) cations. Among these structures only one is the hybrid organic-inorganic material. This is piperazinium nitrate characterized structurally. The crystal packing of [NH{sub 2}(CH{sub 2}){sub 4}NH][BF{sub 4}], phase IV. The

  19. Adsorption and diffusion of H and NH{sub x} as key steps of the NH{sub x} dehydrogenation reaction at the V{sub 2}O{sub 5} (010) surface

    Energy Technology Data Exchange (ETDEWEB)

    Gruber, Mathis; Hermann, Klaus [Fritz-Haber-Institut der MPG, und Sfb 546, Berlin (Germany)

    2009-07-01

    Various selective oxidation reactions as the selective catalytic reduction (SCR) of NO{sub x} or the ammoxidation of propane/propene to acrylonitrile are processed on vanadium based metal-oxide catalysts in the presence of ammonia. In the reactions the intermediates NH{sub 2}, NH{sub 3}, and NH{sub 4} are involved indicating that the adsorption and dehydrogenation of NH{sub x}, x < 4, are important steps. We have performed theoretical studies of corresponding reaction steps where the catalyst is simulated by a finite section of the V{sub 2}O{sub 5} (010) surface. The calculations apply density-functional theory combined with clusters modeling the adsorbate system. The substrate lowers corresponding dehydrogenation energies considerably compared with values for the gas phase reaction. However, the lowering is too small to make dehydrogenation of NH{sub 3} likely to happen. Our results on the role of oxygen vacancies for the dehydrogenation indicate that such surface defects become important for the reaction. Besides the energetics also the diffusion at the surface influences the reaction. A nudged elastic band (NEB) routine has been implemented to evaluate diffusion paths and barriers. Hydrogen diffusion on the surface will be discussed and additional examples for NH{sub x} diffusion will be shown. Based on these results possible reaction scenarios for the dehydrogenation reaction will be presented.

  20. Surface study of platinum decorated graphene towards adsorption of NH{sub 3} and CH{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Rad, Ali Shokuhi, E-mail: a.shokuhi@gmail.com [Department of Chemical Engineering, Qaemshahr Branch, Islamic Azad University, Qaemshahr (Iran, Islamic Republic of); Pazoki, Hossein; Mohseni, Soheil [Department of Chemical Engineering, Qaemshahr Branch, Islamic Azad University, Qaemshahr (Iran, Islamic Republic of); Zareyee, Daryoush [Department of Chemistry, Qaemshahr Branch, Islamic Azad University, Qaemshahr (Iran, Islamic Republic of); Peyravi, Majid [Faculty of Chemical Engineering, Babol University of Technology, Babol (Iran, Islamic Republic of)

    2016-10-01

    To distinguish the potential of graphene sensors, there is a need to recognize the interaction between graphene sheet and adsorbing molecules. We used density functional theory (DFT) calculations to study the properties of pristine as well as Pt-decorated graphene sheet upon adsorption of NH{sub 3} and CH{sub 4} on its surface to exploit its potential to be as gas sensors for them. We found much higher adsorption, higher charge transfer, lower intermolecular distance, and higher orbital hybridizing upon adsorption of NH{sub 3} and CH{sub 4} gas molecules on Pt-decorated graphene compared to pristine graphene. Also our calculations reveal that the adsorption energies on Pt-decorated graphene sheet are in order of NH{sub 3} >CH{sub 4} which could be corresponded to the order of their sensitivity on this modified surface. We used orbital analysis including density of states as well as frontier molecular orbital study for all analyte-surface systems to more understanding the kind of interaction (physisorption or chemisorption). Consequently, the Pt-decorated graphene can transform the existence of NH{sub 3} and CH{sub 4} molecules into electrical signal and it may be potentially used as an ideal sensor for detection of NH{sub 3} and CH{sub 4} in ambient situation. - Highlights: • Pt-decorated graphene was investigated as an adsorbent for NH{sub 3} and CH{sub 4}. • Much higher adsorption of NH{sub 3} and CH{sub 4} on Pt-decorated graphene than pristine graphene. • Higher adsorption of NH{sub 3} compared to CH{sub 4} on Pt-decorated graphene. • Pt influences the electronic structure of graphene.

  1. Rotational Spectroscopy of the NH{sub 3}–H{sub 2} Molecular Complex

    Energy Technology Data Exchange (ETDEWEB)

    Surin, L. A.; Schlemmer, S. [I. Physikalisches Institut, University of Cologne, Zülpicher Str. 77, D-50937 Cologne (Germany); Tarabukin, I. V. [Institute of Spectroscopy of Russian Academy of Sciences, Fizicheskaya Str. 5, 108840 Troitsk, Moscow, Russia (Russian Federation); Breier, A. A.; Giesen, T. F. [Institute of Physics, University of Kassel, Heinrich-Plett-Str. 40, D-34132 Kassel (Germany); McCarthy, M. C. [Harvard-Smithsonian Center for Astrophysics, Cambridge, MA 02138 (United States); Avoird, A. van der, E-mail: surin@ph1.uni-koeln.de, E-mail: A.vanderAvoird@theochem.ru.nl [Theoretical Chemistry, Institute for Molecules and Materials, Radboud University, Heyendaalseweg 135, 6525 AJ Nijmegen (Netherlands)

    2017-03-20

    We report the first high resolution spectroscopic study of the NH{sub 3}–H{sub 2} van der Waals molecular complex. Three different experimental techniques, a molecular beam Fourier transform microwave spectrometer, a millimeter-wave intracavity jet OROTRON spectrometer, and a submillimeter-wave jet spectrometer with multipass cell, were used to detect pure rotational transitions of NH{sub 3}–H{sub 2} in the wide frequency range from 39 to 230 GHz. Two nuclear spin species, ( o )-NH{sub 3}–( o )-H{sub 2} and ( p )-NH{sub 3}–( o )-H{sub 2}, have been assigned as carriers of the observed lines on the basis of accompanying rovibrational calculations performed using the ab initio intermolecular potential energy surface (PES) of Maret et al. The experimental spectra were compared with the theoretical bound state results, thus providing a critical test of the quality of the NH{sub 3}–H{sub 2} PES, which is a key issue for reliable computations of the collisional excitation and de-excitation of ammonia in the dense interstellar medium.

  2. MeB/sub 5/O/sub 8/(Me-Li, Na, K, NH/sub 4/)-H/sub 2/NCONHCOCH/sub 3/-H/sub 2/O system at 25 deg C

    Energy Technology Data Exchange (ETDEWEB)

    Skvortsov, V G; Fedorov, Yu A; Molodkin, A K; Tsekhanskij, R S

    1986-06-01

    Using the methods of isothermal solubility, densi- and refractometry, systems MB/sub 5/O/sub 8/ (M-Li, Na, K, NH/sub 4/)-acetylcarbamide - H/sub 2/O at 25 deg C have been studied. It is ascertained, that the systems investigated are of simple eutonic type.

  3. Synthesis and properties of ternary (K, NH{sub 4}, H{sub 3}O)-jarosites precipitated from Acidithiobacillus ferrooxidans cultures in simulated bioleaching solutions

    Energy Technology Data Exchange (ETDEWEB)

    Sandy Jones, F.; Bigham, Jerry M. [School of Environment and Natural Resources, Ohio State University, 2021 Coffey Road, Columbus, OH 43210 (United States); Gramp, Jonathan P. [Department of Microbiology, Ohio State University, 484 West 12th Avenue, Columbus, OH 43210 (United States); Tuovinen, Olli H., E-mail: tuovinen.1@osu.edu [Department of Microbiology, Ohio State University, 484 West 12th Avenue, Columbus, OH 43210 (United States)

    2014-11-01

    The purpose of this study was to synthesize a series of solid solution jarosites by biological oxidation of ferrous iron at pH 2.24.4 and ambient temperature in media containing mixtures of K{sup +} (0, 1, 4, 6, 12, 31 mM) and NH{sub 4}{sup +} (6.1, 80, 160, 320 mM). The starting material was a liquid medium for Acidithiobacillus ferrooxidans comprised of 120 mM FeSO{sub 4} solution and mineral salts at pH 2.2. Following inoculation with A. ferrooxidans, the cultures were incubated in shake flasks at 22 °C. As bacteria oxidized ferrous iron, ferric iron hydrolyzed and precipitated as jarosite-group minerals (AFe{sub 3}(SO{sub 4}){sub 2}(OH){sub 6}) and/or schwertmannite (idealized formula Fe{sub 8}O{sub 8}(OH){sub 6}(SO{sub 4})·nH{sub 2}O). The precipitates were characterized by X-ray diffraction (XRD), elemental analysis, and Munsell color. Schwertmannite was the dominant mineral product at low combinations of K{sup +} (≤ 4 mM) and NH{sub 4}{sup +} (≤ 80 mM) in the media. At higher single or combined concentrations, yellowish jarosite phases were produced, and Munsell hue provided a sensitive means of detecting minor schwertmannite in the oxidation products. Although the hydrated ionic radii of K{sup +} and NH{sub 4}{sup +} are similar, K{sup +} greatly facilitated the formation of a jarosite phase compared to NH{sub 4}{sup +}. Unit cell and cell volume calculations from refinements of the powder XRD patterns indicated that the jarosite phases produced were mostly ternary (K, NH{sub 4}, H{sub 3}O)-solid solutions that were also deficient in structural Fe, especially at low NH{sub 4} contents. Thus, ferric iron precipitation from the simulated bioleaching systems yielded solid solutions of jarosite with chemical compositions that were dependent on the relative concentrations of K{sup +} and NH{sub 4}{sup +} in the synthesis media. No phase separations involving discrete, end-member K-jarosite or NH{sub 4}-jarosite were detected in the un-aged precipitates

  4. Imaging a multidimensional multichannel potential energy surface: Photodetachment of H{sup −}(NH{sub 3}) and NH{sub 4}{sup −}

    Energy Technology Data Exchange (ETDEWEB)

    Hu, Qichi; Johnson, Christopher J.; Continetti, Robert E., E-mail: hguo@umn.edu, E-mail: rcontinetti@ucsd.edu [Department of Chemistry and Biochemistry, University of California, San Diego, 9500 Gilman Drive, La Jolla, California 92093-0340 (United States); Song, Hongwei; Guo, Hua, E-mail: hguo@umn.edu, E-mail: rcontinetti@ucsd.edu [Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131 (United States); Li, Jun [School of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044 (China)

    2016-06-28

    Probes of the Born-Oppenheimer potential energy surfaces governing polyatomic molecules often rely on spectroscopy for the bound regions or collision experiments in the continuum. A combined spectroscopic and half-collision approach to image nuclear dynamics in a multidimensional and multichannel system is reported here. The Rydberg radical NH{sub 4} and the double Rydberg anion NH{sub 4}{sup −} represent a polyatomic system for benchmarking electronic structure and nine-dimensional quantum dynamics calculations. Photodetachment of the H{sup −}(NH{sub 3}) ion-dipole complex and the NH{sub 4}{sup −} DRA probes different regions on the neutral NH{sub 4} PES. Photoelectron energy and angular distributions at photon energies of 1.17, 1.60, and 2.33 eV compare well with quantum dynamics. Photoelectron-photofragment coincidence experiments indicate dissociation of the nascent NH{sub 4} Rydberg radical occurs to H + NH{sub 3} with a peak kinetic energy of 0.13 eV, showing the ground state of NH{sub 4} to be unstable, decaying by tunneling-induced dissociation on a time scale beyond the present scope of multidimensional quantum dynamics.

  5. X-ray and NQR studies of bromoindate(III) complexes. [C{sub 2}H{sub 5}NH{sub 3}]{sub 4}InBr{sub 7}, [C(NH{sub 2}){sub 3}]{sub 3}InBr{sub 6}, and [H{sub 3}NCH{sub 2}C(CH{sub 3}){sub 2}CH{sub 2}NH{sub 3}]InBr{sub 5}

    Energy Technology Data Exchange (ETDEWEB)

    Iwakiri, Takeharu; Ishihara, Hideta [Saga Univ. (Japan). Faculty of Culture and Education; Terao, Hiromitsu [Tokushima Univ. (Japan). Faculty of Integrated Arts and Sciences; Lork, Enno; Gesing, Thorsten M. [Bremen Univ. (Germany). Inst. of Inorganic Chemistry and Crystallography

    2017-03-01

    The crystal structures of [C{sub 2}H{sub 5}NH{sub 3}]{sub 4}InBr{sub 7}(1), [C(NH{sub 2}){sub 3}]{sub 3}InBr{sub 6}(2), and [H{sub 3}NCH{sub 2}C(CH{sub 3}){sub 2}CH{sub 2}NH{sub 3}]InBr{sub 5}(3) were determined at 100(2) K: monoclinic, P2{sub 1}/n, a=1061.94(3), b=1186.40(4), c=2007.88(7) pm, β= 104.575(1) , Z=4 for 1; monoclinic, C2/c, a=3128.81(12), b=878.42(3), c=2816.50(10) pm, β=92.1320(10) , Z=16 for 2; orthorhombic, P2{sub 1}2{sub 1}2{sub 1}, a=1250.33(5), b=1391.46(6), c=2503.22(9) pm, Z=4 for 3. The structure of 1 contains an isolated octahedral [InBr{sub 6}]{sup 3-} ion and a Br{sup -} ion. The structure of 2 contains three different isolated octahedral [InBr{sub 6}]{sup 3-} ions. The structure of 3 has a corner-shared double-octahedral [In{sub 2}Br{sub 11}]{sup 5-} ion and an isolated tetrahedral [InBr{sub 4}]{sup -} ion. The {sup 81}Br nuclear quadrupole resonance (NQR) lines of the terminal Br atoms of the compounds are widely spread in frequency, and some of them show unusual positive temperature dependence. These observations manifest the N-H..Br-In hydrogen bond networks developed between the cations and anions to stabilize the crystal structures. The {sup 81}Br NQR and differential thermal analysis (DTA) measurements have revealed the occurrence of unique phase transitions in 1 and 3. When the bond angles were estimated from the electric field gradient (EFG) directions calculated by the molecular orbital (MO) methods, accurate values were obtained for [InBr{sub 6}]{sup 3-} of 1 and for [In{sub 2}Br{sub 11}]{sup 5-} and [InBr{sub 4}]{sup -} of 3, except for several exceptions in those for the latter two ions. On the other hand, the calculations of {sup 81}Br NQR frequencies have produced up to 1.4 times higher values than the observed ones.

  6. Comparison of field data with a thermodynamic model for the H/sub 2/SO/sub 4/ - HNO/sub 3/ - NH/sub 3/ system at high humidities and in fogs

    Energy Technology Data Exchange (ETDEWEB)

    Jacob, D.J.; Munger, J.W.; Waldman, J.M.; Hoffmann, M.R.

    1986-04-01

    A systematic characterization of the atmospheric H/sub 2/SO/sub 4/ - NH/sub 2/ system was conducted in the fogwater, the aerosol, and the gas phase at a network of sites in the San Joaquin Valley of California. Spatial patterns of concentrations were established that reflect the distribution of SO/sub 2/, NO/sub X/, and NH/sub 3/ emissions within the valley. The concept of atmospheric alkalinity was introduced to interpret these concentrations in terms of the buffering capacity of the atmosphere with respect to inputs of strong acids. Regions of predominantly acidic and alkaline fogwater were identified. Fogwater was found to be alkaline in most of the valley, but small changes in emission budgets could lead to widespread acid fog. An extended stagnation episode was studied in detail: progressive accumulation of H/sub 2/SO/sub 4/ - HNO/sub 3/ - NH/sub 3/ species was documented over the course of the episode, and interpreted in terms of production and removal mechanisms. Secondary production of strong acids H/sub 2/SO/sub 4/ and HNO/sub 3/ under stagnant conditions resulted in a complete titration of available alkalinity at sites furthest from NH/sub 3/ sources. A steady SO/sub 2/ conversion rate of 0.4 - 1.1% h/sup -1/ was estimated in the stagnant mixed layer of haze aerosol under overcast conditions, and was attributed to non-photochemical heterogeneous processes. Removal of SO/sub 2/ was enhanced in fog as compared to non-foggy conditions. Conversion of NO/sub X/ to HNO/sub 3/ slowed down during the stagnation episode because of reduced photochemical activity: fog did not appear to enhance conversion of NO/sub X/. Decreases in total HNO/sub 3/ concentrations were observed upon acidification of the atmosphere, and were attributed to displacement of NO/sub 3-/ by H/sub 2/SO/sub 4/ in the aerosol followed by rapid deposition of HNO/sub 3/(g). The occurrence of fog was associated with general decreases of aerosol concentrations due to enhanced removal by deposition.

  7. Interface sulfur passivation using H{sub 2}S annealing for atomic-layer-deposited Al{sub 2}O{sub 3} films on an ultrathin-body In{sub 0.53}Ga{sub 0.47}As-on-insulator

    Energy Technology Data Exchange (ETDEWEB)

    Jin, Hyun Soo [Department of Materials Science and Engineering, Hanyang University, Ansan 426-791 (Korea, Republic of); Cho, Young Jin; Lee, Sang-Moon [High-Performance Device Group, Samsung Advanced Institute of Technology, Samsung Electronics, Yongin 446-712 (Korea, Republic of); Department of Materials Science and Engineering and Inter-university Semiconductor Research Center, Seoul National University, Seoul 151-742 (Korea, Republic of); Kim, Dae Hyun [Department of Materials Science and Engineering, Hanyang University, Ansan 426-791 (Korea, Republic of); Department of Advanced Materials Engineering, Hanyang University, Ansan 426-791 (Korea, Republic of); Kim, Dae Woong [Department of Materials Science and Engineering, Hanyang University, Ansan 426-791 (Korea, Republic of); Lee, Dongsoo [High-Performance Device Group, Samsung Advanced Institute of Technology, Samsung Electronics, Yongin 446-712 (Korea, Republic of); Park, Jong-Bong [Department of Advanced Materials Engineering, Hanyang University, Ansan 426-791 (Korea, Republic of); Won, Jeong Yeon [Analytical Science Group, Computational and Analytical Science Center, Samsung Advanced Institute of Technology, Samsung Electronics, Yongin 446-712 (Korea, Republic of); Lee, Myoung-Jae; Cho, Seong-Ho [High-Performance Device Group, Samsung Advanced Institute of Technology, Samsung Electronics, Yongin 446-712 (Korea, Republic of); Hwang, Cheol Seong, E-mail: cheolsh@snu.ac.kr [Department of Materials Science and Engineering and Inter-university Semiconductor Research Center, Seoul National University, Seoul 151-742 (Korea, Republic of); Park, Tae Joo, E-mail: tjp@hanyang.ac.kr [Department of Materials Science and Engineering, Hanyang University, Ansan 426-791 (Korea, Republic of)

    2014-10-01

    Highlights: • ALD Al{sub 2}O{sub 3} films were grown on ultrathin-body In{sub 0.53}Ga{sub 0.47}As substrates for III-V compound-semiconductor-based devices. • Interface sulfur passivation was performed with wet processing using (NH{sub 4}){sub 2}S solution, and dry processing using post-deposition annealing under a H{sub 2}S atmosphere. • Electrical properties of the device were better for (NH{sub 4}){sub 2}S wet-treatment than the PDA under a H{sub 2}S atmosphere. • PDA under a H{sub 2}S atmosphere following (NH{sub 4}){sub 2}S wet-treatment resulted in an increased S concentration at the interface, which improved the electrical properties of the devices. - Abstract: Atomic-layer-deposited Al{sub 2}O{sub 3} films were grown on ultrathin-body In{sub 0.53}Ga{sub 0.47}As substrates for III-V compound-semiconductor-based devices. Interface sulfur (S) passivation was performed with wet processing using ammonium sulfide ((NH{sub 4}){sub 2}S) solution, and dry processing using post-deposition annealing (PDA) under a H{sub 2}S atmosphere. The PDA under the H{sub 2}S atmosphere resulted in a lower S concentration at the interface and a thicker interfacial layer than the case with (NH{sub 4}){sub 2}S wet-treatment. The electrical properties of the device, including the interface property estimated through frequency dispersion in capacitance, were better for (NH{sub 4}){sub 2}S wet-treatment than the PDA under a H{sub 2}S atmosphere. They might be improved, however, by optimizing the process conditions of PDA. The PDA under a H{sub 2}S atmosphere following (NH{sub 4}){sub 2}S wet-treatment resulted in an increased S concentration at the interface, which improved the electrical properties of the devices.

  8. Combined effects Na and SO{sub 2} in flue gas on Mn-Ce/TiO{sub 2} catalyst for low temperature selective catalytic reduction of NO by NH{sub 3} simulated by Na{sub 2}SO{sub 4} doping

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Aiyi [Department of Environmental Science and Engineering, Nanjing Normal University, Nanjing 210023 (China); Jiangsu Provincial Key Laboratory of Materials Cycling and Pollution Control, Nanjing 210023 (China); Yu, Danqing [School of Chemical Engineering and Technology, Wuhan University of Science and Technology, Wuhan 430081 (China); Yang, Liu [Department of Environmental Science and Engineering, Nanjing Normal University, Nanjing 210023 (China); Jiangsu Provincial Key Laboratory of Materials Cycling and Pollution Control, Nanjing 210023 (China); Sheng, Zhongyi, E-mail: 09377@njnu.edu.cn [Department of Environmental Science and Engineering, Nanjing Normal University, Nanjing 210023 (China); Jiangsu Provincial Key Laboratory of Materials Cycling and Pollution Control, Nanjing 210023 (China)

    2016-08-15

    Highlights: • Sodium sulfate (Na{sub 2}SO{sub 4}) was deposited on Mn-Ce/TiO{sub 2} catalyst to simulate the co-existing of sodium and SO{sub 2} in the flue gas. • Na{sub 2}SO{sub 4} had strong and fluctuant influence on Mn-Ce/TiO{sub 2} catalyst’s performance in SCR of NOx with NH{sub 3}, due to the combined effect of the deactivation of sodium salts and the enhanced performance of ceria with surface sulfation. • The changes of the surface chemical species and acid sites on the Na{sub 2}SO{sub 4} deposited catalysts could be considered as the main reasons for the fluctuation changes with the catalytic activity. - Abstract: A series of Mn-Ce/TiO{sub 2} catalysts were synthesized through an impregnation method and used for low temperature selective catalytic reduction (SCR) of NOx with ammonia (NH{sub 3}). Na{sub 2}SO{sub 4} was added into the catalyst to simulate the combined effects of alkali metal and SO{sub 2} in the flue gas. Experimental results showed that Na{sub 2}SO{sub 4} had strong and fluctuant influence on the activity of Mn-Ce/TiO{sub 2}, because the effect of Na{sub 2}SO{sub 4} included pore occlusion and sulfation effect simultaneously. When Na{sub 2}SO{sub 4} loading content increased from 0 to 1 wt.%, the SCR activities of Na{sub 2}SO{sub 4}-doped catalysts decreased greatly. With further increasing amount of Na{sub 2}SO{sub 4}, however, the catalytic activity increased gradually. XRD results showed that Na{sub 2}SO{sub 4} doping could induce the crystallization of MnOx phases, which were also confirmed by TEM and SEM results. BET results showed that the surface areas decreased and a new bimodal mesoporous structure formed gradually with the increasing amount of Na{sub 2}SO{sub 4}. XPS results indicated that part of Ce{sup 4+} and Mn{sup 3+} were transferred to Ce{sup 3+} and Mn{sup 4+} due to the sulfation after Na{sub 2}SO{sub 4} deposition on the surface of the catalysts. When the doped amounts of Na{sub 2}SO{sub 4} increased, NH{sub 3

  9. Reversible flexible structural changes in multidimensional MOFs by guest molecules (I{sub 2}, NH{sub 3}) and thermal stimulation

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Yang; Li, Libo; Yang, Jiangfeng; Wang, Shuang; Li, Jinping, E-mail: Jpli211@hotmail.com

    2015-03-15

    Three metal–organic frameworks (MOFs), [Cu(INA){sub 2}], [Cu(INA){sub 2}I{sub 2}] and [Cu(INA){sub 2}(H{sub 2}O){sub 2}(NH{sub 3}){sub 2}], were synthesized with 3D, 2D, and 0D structures, respectively. Reversible flexible structural changes of these MOFs were reported. Through high temperature (60–100 °C) stimulation of I{sub 2} or ambient temperature stimulation of NH{sub 3}, [Cu(INA){sub 2}] (3D) converted to [Cu(INA){sub 2}I{sub 2}] (2D) and [Cu(INA){sub 2}(H{sub 2}O){sub 2}(NH{sub 3}){sub 2}] (0D); as the temperature increased to 150 °C, the MOFs changed back to their original form. In this way, this 3D MOF has potential application in the capture of I{sub 2} and NH{sub 3} from polluted water and air. XRD, TGA, SEM, NH{sub 3}-TPD, and the measurement of gas adsorption were used to describe the changes in processes regarding the structure, morphology, and properties. - Graphical abstract: Through I{sub 2}, NH{sub 3} molecules and thermal stimulation, the three MOFs can achieve reversible flexible structural changes. Different methods were used to prove the flexible reversible changes. - Highlights: • [Cu(INA){sub 2}] can flexible transform to [Cu(INA){sub 2}I{sub 2}] and [Cu(INA){sub 2}(H{sub 2}O){sub 2}(NH{sub 3}){sub 2}] by adsorbing I{sub 2} or NH{sub 3}. • The reversible flexible transformation related to material source, temperature and concentration. • Potential applications for the capture of I{sub 2} and NH{sub 3} from polluted water or air.

  10. H{sub 2} assisted NH{sub 3}-SCR over Ag/Al{sub 2}O{sub 3} for automotive applications

    Energy Technology Data Exchange (ETDEWEB)

    Fogel, S.

    2013-05-15

    The up-coming strict emission legislation demands new and improved catalysts for diesel vehicle deNO{sub x}. The demand for low-temperature activity is especially challenging. H{sub 2}-assisted NH{sub 3}-SCR over Ag/Al{sub 2}O{sub 3} has shown a very promising low-temperature activity and a combination of Ag/Al{sub 2}O{sub 3} and Fe-BEA can give a high NO{sub x} conversion in a broad temperature window without the need to dose H{sub 2} at higher temperatures. The aim of this study has been to investigate the combined Ag/Al{sub 2}O{sub 3} and Fe-BEA catalyst system both at laboratory-scale and in full-scale engine bench testing. The catalysts were combined both in a sequential dual-bed layout and a dual-layer layout where the catalysts were coated on top of each other. The Ag/Al{sub 2}O{sub 3} catalyst was also investigated with the aim of improving the sulphur tolerance and low-temperature activity by testing different alumina-supports. A large focus of this study has been the preparation of monolithic catalyst bricks for the catalyst testing. A high SBET and higher Ag loading gave a high sulphur tolerance and activity. It was believed that the high S{sub BET} is needed to give a higher NH{sub 3} adsorption capacity, necessary for the SCR reaction. A higher Ag loading gives more Ag sites and probably a favourable Ag dispersion. Testing with sulphur gave an increased activity of the catalysts. Testing of monolithic catalysts showed a similar activity enhancement after a few standard test cycles. A change in the dispersion or state of Ag can be possible reasons for the activation seen and the activation was believed to be related to Ag and not the alumina. Small-scale laboratory testing showed that it was preferred to have Ag/Al{sub 2}O{sub 3} either upstream or as the outer layer of Fe-BEA. This was attributed to complete NH{sub 3} oxidation over Fe-BEA giving a deficit of NH{sub 3} over the Ag/Al{sub 2}O{sub 3} if it was placed downstream or as the inner layer

  11. A SEARCH FOR HYDROXYLAMINE (NH{sub 2}OH) TOWARD SELECT ASTRONOMICAL SOURCES

    Energy Technology Data Exchange (ETDEWEB)

    Pulliam, Robin L.; Remijan, Anthony J. [National Radio Astronomy Observatory, Charlottesville, VA 22903 (United States); McGuire, Brett A. [Division of Chemistry and Chemical Engineering, California Institute of Technology Pasadena, CA 91125 (United States)

    2012-05-20

    Observations of 14 rotational transitions of hydroxylamine (NH{sub 2}OH) using the NRAO 12 m telescope on Kitt Peak are reported toward IRC+10216, Orion KL, Orion S, Sgr B2(N), Sgr B2(OH), W3IRS5, and W51M. Although recent models suggest the presence of NH{sub 2}OH in high abundance, these observations resulted in non-detection. Upper limits are calculated to be as much as six orders of magnitude lower than those predicted by models. Possible explanations for the lower-than-expected abundance are explored.

  12. Regeneration of porous nickel elements. [an aqueous solution of NH/sub 3/--NH/sub 4/Cl is passed through cell to remove nickel oxides

    Energy Technology Data Exchange (ETDEWEB)

    Winsel, A; Von Doehren, H H

    1972-01-27

    A method for regenerating a fuel cell with Ag-catalyzed O electrodes containing Ni and H electrodes containing Raney Ni where the voltage had dropped from 750 to 630 mV within 3200 hr at 50 mA/cm/sup 2/ is described. An aqueous NH/sub 3/-NH/sub 4/Cl solution was passed through the cell under 1 atm H at 60/sup 0/, whereby 27 g Ni was dissolved as the hydroxide. The voltage of the regenerated cell was 770 mV and remained constant during 500 hr operation. The Ni ions in the regenerating solutions were removed by electrolysis.

  13. Chemiluminescence of the Ce{sup 3+}* ions, and the {sup 1}ГђЕѕ{sub 2} and ({sup 1}ГђЕѕ{sub 2}){sub 2} molecular species of oxygen induced by active surface of the (NH{sub 4}){sub 2}Ce(NO{sub 3}){sub 6} crystals at reduction of Ce{sup 4+} to Ce{sup 3+} by water in heterogeneous system «(NH{sub 4}){sub 2}Ce(NO{sub 3}){sub 6}-C{sub 6}H{sub 6}-H{sub 2}O»

    Energy Technology Data Exchange (ETDEWEB)

    Bulgakov, Ramil G., E-mail: profbulgakov@yandex.ru [Laboratory of Negative Ions Mass Spectrometry, Institute of Molecule and Crystal Physics, Ufa Research Centre of the Russian Academy of Sciences, 71, Oktyabrya Prosp., 450054 Ufa (Russian Federation); Gazeeva, Dilara R., E-mail: galimovdi@mail.ru [Laboratory of High Energy Chemistry and Catalysis, Institute of Petrochemistry and Catalysis Russian Academy of Sciences, 141 Prosp. Oktyabrya, 450075 Ufa (Russian Federation); Galimov, Dim I. [Laboratory of High Energy Chemistry and Catalysis, Institute of Petrochemistry and Catalysis Russian Academy of Sciences, 141 Prosp. Oktyabrya, 450075 Ufa (Russian Federation)

    2017-03-15

    We have discovered an unusual new chemiluminescence (CL) in the title system, which is different from other known CL by unusual combination of various in nature emitters, namely, electronically excited state of the Ce{sup 3+}* ion (λ{sub max}=335 nm), singlet oxygen {sup 1}ГђЕѕ{sub 2} (emission near 1270 nm) and its dimer ({sup 1}ГђЕѕ{sub 2}){sub 2} (λ{sub max}=490, 645, 715 nm). The Ce{sup 3+}* ions and oxygen emitters {sup 1}O{sub 2} and ({sup 1}O{sub 2}){sub 2} are generated in the reaction of Ce{sup 4+} with water and hydrogen peroxide, respectively. CL is generated only in a heterogeneous system «(NH{sub 4}){sub 2}Ce(NO{sub 3}){sub 6}-C{sub 6}H{sub 6}-H{sub 2}O» and completely absent in a homogeneous solution (NH{sub 4}){sub 2}Ce(NO{sub 3}){sub 6} in water containing benzene. This is due to the fact that the redox processes and CL in the «(NH{sub 4}){sub 2}Ce(NO{sub 3}){sub 6}-C{sub 6}H{sub 6}-H{sub 2}O» system are induced by active surface of the (NH{sub 4}){sub 2}Ce(NO{sub 3}){sub 6} crystals. It is through the action of the active surface of the (NH{sub 4}){sub 2}Ce(NO{sub 3}){sub 6} crystals is carried out population of such a high energy level of 5d{sup 1} excited state of Ce{sup 3+}* ion (λ{sub max}=353 nm, 3.7 eV). Discovered CL is the first example of an experimental registration of the Ce{sup 3+}* ion emission in a chemical reaction, because formation of Ce{sup 3+}* ion previously assumed to be in a great many works on the study of CL in reactions of Ce{sup 4+} compounds with various reducing agents, including the reaction with water, initiated by light or catalysts. Possible mechanism generation of new CL in the system under study has been proposed in the paper. - Highlights: • A new chemiluminescence (CL) in the (NH{sub 4}){sub 2}Ce(NO{sub 3}){sub 2}-C{sub 6}H{sub 6}-H{sub 2}O system was discovered. • The emission of the Ce{sup 3+}* ion as a CL emitter has been registered for the first time. • Other emitters of this CL are

  14. A cluster DFT study of NH{sub 3} and NO adsorption on the (MoO{sub 2}){sup 2+}/HZSM-5 surface: Lewis versus Brønsted acid sites

    Energy Technology Data Exchange (ETDEWEB)

    Yan, Zhifeng [College of Chemistry and Chemical Engineering, Taiyuan University of Technology, Taiyuan 030024, Shanxi (China); College of Material Science and Engineering, Taiyuan University of Technology, Taiyuan 030024, Shanxi (China); Zuo, Zhijun [Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province, Taiyuan University of Technology, Taiyuan 030024, Shanxi (China); Li, Zhe, E-mail: lizhe@tyut.edu.cn [College of Chemistry and Chemical Engineering, Taiyuan University of Technology, Taiyuan 030024, Shanxi (China); Zhang, Jinshan [College of Material Science and Engineering, Taiyuan University of Technology, Taiyuan 030024, Shanxi (China)

    2014-12-01

    Graphical abstract: - Highlights: • NH{sub 3} adsorption is found to be more favorable energetically than NO adsorption on both Lewis and Brønsted acid sites. • Lewis and Brønsted acid sites are competitive energetically for NH{sub 3} adsorption. • Reduced-state Mo{sup 5+} is suggested to play a key role in adsorption and activation of NO{sub x} together with the adsorbed NH{sub 4}{sup +}. - Abstract: A systematic DFT study was carried out to investigate NH{sub 3} and NO adsorption on both Lewis and Brønsted acid sites of (MoO{sub 2}){sup 2+}/HZSM-5 catalyst by using cluster models. The adsorption energy results indicate that NH{sub 3} could strongly adsorb on both Lewis and Brønsted acid sites in the form of coordinated NH{sub 3} and NH{sub 4}{sup +}, respectively, whereas NO represents poorer adsorption ability. It is also found that Lewis and Brønsted acid sites are competitive energetically for NH{sub 3} adsorption. According to the difference in the proposed mechanisms for NH{sub 3} adsorption on different acid sites, particular attention has been focused on the first dissociation of coordinated NH{sub 3} for Lewis acid site and the effect of Mo site on the introduction of NO for Brønsted acid site. For the coordinated NH{sub 3} on Lewis acid site, the more electron donation from NH{sub 3} is, the greater its adsorption stability is and the higher active its H atoms are. In addition, DOS results show that stability of the H atoms is enhanced by interacting with framework oxygen and especially the H atoms chemical-bonded with framework oxygen. For the NH{sub 4}{sup +} on Brønsted acid site, reduced-state Mo{sup 5+} holds stronger reducibility and oxidizability than terminal oxygen, which is suggested to play a key role in adsorption and activation of NO{sub x} together with the adsorbed NH{sub 4}{sup +}.

  15. Response of eight tropical plants to enhanced ammonia deposition under field, conditions prevalent with SO{sub 2} and NH{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Rao, M.V.; Khijneri, S.; Dubey, P.S.; Kumawat, D.M. [Vikram University, Ujjain (India). School of Studies in Botany

    1993-12-01

    The impact of SO{sub 2} on the deposition of ammonia and the response of eight tropical tree species to excess deposition of ammonia was investigated. This was achieved by studying physiological aspects like total sugars, protein, nitrate reductace (NR) activity, organic/inorganic nitrogen ratio, specific leaf area and foliar injury in plants growing under field conditions prevalent with SO{sub 2} and NH{sub 3}. Analysis of water soluble substances present on foliar surfaces of the trees indicated enhanced NH{sub 4}{sup +} deposition and thereby result in enhanced foliar protein contents. Though the enhanced nitrogen was almost the same in different plants, the plants exhibited differential metabolic disturbances. Critical analysis of the reults indicated three distinct types of plant response. Plants like {ital Azadirachta indica}, {ital Acacia auriculiformis} and {ital Bambusa arundinaceae} maintained enhanced total sugars and NR activity and incorporated excess NH{sub 4}{sup +} into proteins, thus enabling the plant to compensate/alleviate SO{sub 2} induced injury. Ficus benghalensis and Ficus religiosa maintained unaltered total sugars and NR activity and could partly incorporate NH{sub 4}{sup +} into proteins, thus modifying rhe SO{sub 2} impact to some extent. {ital Dalbergia sissoo}, {ital Eucalyptus rostrat}a and {ital Mangifera indica} could not incorporate the excess NH{sub 4}{sup +}, mainly due to declined total sugars. The results indicate the ability of a plant to undergo species specific metabolic changes in order to cope with the excess nitrogen deposition, which may ultimately result in increasing or decreasing tolerance to SO{sub 2}. 23 refs., 3 figs., 9 tabs.

  16. Investigation of the Dynamics Of NH{sup +}{sub 4} and H{sub 2}O Molecular Groups in Crystals; Etude de la Dynamique des Groupes Moleculaires NH{sup +}{sub 4} et H{sub 2}O dans les Cristaux; 0418 0421 0421 041b 0415 0414 041e 0412 0410 041d 0418 0415 0414 0418 041d 0410 041c 0418 041a 0418 041c 041e 041b 0415 041a 0423 041b 042f 0420 041d 042b 0425 0413 0420 0423 041f 041f NH{sup +}{sub 4} H H{sub 2}O 0412 041a 0420 0418 0421 0422 0410 041b 041b 0410 0425 ; Estudio de la Dinamica de los Grupos Moleculares NH{sup +}{sub 4} Y H{sub 2}O en Cristales

    Energy Technology Data Exchange (ETDEWEB)

    Bajorek, A.; Machehina, T. A.; Parlin' Ski, K. [Ob' edinennyj Institut Jadernyh Issledovanij, Dubna, SSSR (Russian Federation)

    1965-06-15

    The authors give the results of thermal neutron scattering measurements in crystals containing ammonium ion (NH{sub 4}CI, NH{sub 4}Br, NH{sub 4}I, NH{sub 4}F, NH{sub 4}NO{sub 3}, NH{sub 4}CNS, (NH{sub 4}){sub 2}SO{sub 4}, (NH{sub 4}){sub 2}S{sub 2}O{sub 8}, (NH{sub 4}){sub 2}Cr{sub 2}O{sub 7}, (NH{sub 4}){sub 2}CO{sub 3}) and water of crystallization (BaCl{sub 2} * 2H{sub 2}O, SrCl{sub 2} * 6H{sub 2}O, CuSO{sub 4} * 5H{sub 2}O) . The investigations were made to study the influence of various crystal lattices on the dynamics of these groups and the connection between scattering processes and phase transitions. In spite of the structural differences of the substances examined, the spectra obtained at the temperature of liquid nitrogen proved to be similar. As a rule, there are two peaks, one in the 15-20 meV energy transfer range, and the other in the 35-70 meV range, associated with the torsional vibrations of.ammonium ions. The intensity of the peaks depends on the structure of the substances under examination and falls as the sample temperature rises. It was found that there is a jump in the elastic region of the spectrum at certain phase transitions (in the cases of NH{sub 4}I, NH{sub 4}NO{sub 3} and (NH{sub 4}){sub 2}SO{sub 4}). At increased temperatures an additional peak appears in NH{sub 4}Cl, NH{sub 4}Br and (NH{sub 4}){sub 2}(COO){sub 2} to the lower energy side of the rotational retardation peak. The spectra of neutrons scattered in crystals containing water of crystallization also resemble one another. Three groups of peaks are observed in the spectra, associated with optical vibrations and rotational retardation of the water molecules. (author) [French] Us auteurs indiquent les resultats qu'ils ont obtenus en mesurant la diffusion des neutrons thermiques par des cristaux contenant un ion ammonium (NH{sub 4}CI, NH{sub 4}Br, NH{sub 4}I, NH{sub 4}F, NH{sub 4}NO{sub 3}, NH{sub 4}CNS, (NH{sub 4}){sub 2}SO{sub 4}, (NH{sub 4}){sub 2}S{sub 2}O{sub 8}, (NH{sub 4

  17. Electrolytic dissociation of NH{sub 2}K in liquid ammonia; Dissociation electrolytique de NH{sub 2}K dans NH{sub 3} liquide

    Energy Technology Data Exchange (ETDEWEB)

    Botter, F [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1964-07-01

    By assuming the Debye and Huckel approximation giving the activity coefficient and the Onsager relationship linking the conductivity and infinite dilution conductivity of an electrolyte, it has been possible using the available literature data and the electrical conductivity measurements carried out for this purpose, to calculate certain typical parameters of the dissociation of potassium amide in liquid ammonia in the temperature range of -77 deg. C to -33.5 deg. C: degree of dissociation, mean activity coefficient of the ions NH{sub 2}{sup -} and K{sup +}, and the mean activity of these ions. (author) [French] En admettant l'approximation de Debye et Huckel donnant le coefficient d'activite et la relation d'Onsager reliant conductivite et conductivite a dilution infinie d'un electrolyte, on a, en se basant sur les donnees bibliographiques disponibles et des mesures de conductivite electrique effectuees a cette fin, determine par un calcul, certains parametres caracteristiques de la dissociation de l'amidure de potassium dans l'ammoniac liquide dans un domaine de temperature de -77 deg. C a -33,5 deg. C: degre de dissociation, coefficient d'activite moyen des ions NH{sub 2}{sup -} et K{sup +} et activite moyenne de ces ions. (auteur)

  18. IMPROVED DETERMINATION OF THE 1{sub 0}-0{sub 0} ROTATIONAL FREQUENCY OF NH{sub 3}D{sup +} FROM THE HIGH-RESOLUTION SPECTRUM OF THE {nu}{sub 4} INFRARED BAND

    Energy Technology Data Exchange (ETDEWEB)

    Domenech, J. L.; Cueto, M.; Herrero, V. J.; Tanarro, I. [Molecular Physics Department, Instituto de Estructura de la Materia (IEM-CSIC), Serrano 123, E-28006 Madrid (Spain); Tercero, B.; Cernicharo, J. [Department of Astrophysics, CAB, INTA-CSIC, Crta Torrejon-Ajalvir Km 4, E-28850 Torrejon de Ardoz, Madrid (Spain); Fuente, A., E-mail: jl.domenech@csic.es [Observatorio Astronomico Nacional, Apdo. 112, E-28803 Alcala de Henares (Spain)

    2013-07-01

    The high-resolution spectrum of the {nu}{sub 4} band of NH{sub 3}D{sup +} has been measured by difference frequency IR laser spectroscopy in a multipass hollow cathode discharge cell. From the set of molecular constants obtained from the analysis of the spectrum, a value of 262817 {+-} 6 MHz ({+-}3{sigma}) has been derived for the frequency of the 1{sub 0}-0{sub 0} rotational transition. This value supports the assignment to NH{sub 3}D{sup +} of lines at 262816.7 MHz recorded in radio astronomy observations in Orion-IRc2 and the cold prestellar core B1-bS.

  19. Effects of atmospheric ammonia (NH{sub 3}) on terrestrial vegetation: a review

    Energy Technology Data Exchange (ETDEWEB)

    Krupa, S.V

    2003-07-01

    A review of atmospheric ammonia (NH{sub 3}) and ammonium (NH{sub 4}{sup +}) deposition and their effects on plants. - At the global scale, among all N (nitrogen) species in the atmosphere and their deposition on to terrestrial vegetation and other receptors, NH{sub 3} (ammonia) is considered to be the foremost. The major sources for atmospheric NH{sub 3} are agricultural activities and animal feedlot operations, followed by biomass burning (including forest fires) and to a lesser extent fossil fuel combustion. Close to its sources, acute exposures to NH{sub 3} can result in visible foliar injury on vegetation. NH{sub 3} is deposited rapidly within the first 4-5 km from its source. However, NH{sub 3} is also converted in the atmosphere to fine particle NH{sub 4}{sup +} (ammonium) aerosols that are a regional scale problem. Much of our current knowledge of the effects of NH{sub 3} on higher plants is predominantly derived from studies conducted in Europe. Adverse effects on vegetation occur when the rate of foliar uptake of NH{sub 3} is greater than the rate and capacity for in vivo detoxification by the plants. Most to least sensitive plant species to NH{sub 3} are native vegetation > forests > agricultural crops. There are also a number of studies on N deposition and lichens, mosses and green algae. Direct cause and effect relationships in most of those cases (exceptions being those locations very close to point sources) are confounded by other environmental factors, particularly changes in the ambient SO{sub 2} (sulfur dioxide) concentrations. In addition to direct foliar injury, adverse effects of NH{sub 3} on higher plants include alterations in: growth and productivity, tissue content of nutrients and toxic elements, drought and frost tolerance, responses to insect pests and disease causing microorganisms (pathogens), development of beneficial root symbiotic or mycorrhizal associations and inter species competition or biodiversity. In all these cases, the joint

  20. Selective adsorption of cationic dyes by UiO-66-NH{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Qi; He, Qinqin; Lv, Mengmeng; Xu, Yanli; Yang, Hanbiao; Liu, Xueting, E-mail: wmlxt@163.com; Wei, Fengyu, E-mail: weifyliuj@163.com

    2015-02-01

    Graphical abstract: - Highlights: • Two Zr(IV)-based MOFs can remove cationic dyes more effectively than anionic dyes. • UiO-66 has higher selectivity for cationic dyes after modification with NH{sub 2}. • The mechanism for adsorption selectivity is rationally proposed. - Abstract: Herein, two zirconium(IV)-based MOFs UiO-66 and UiO-66-NH{sub 2} had been successfully prepared by a facile solvothermal method and were characterized by X-ray diffraction (XRD), field emission transmission electron microscopy (FETEM), N{sub 2} adsorption–desorption (BET), X-ray photoelectron spectroscopy (XPS), and zeta potential. They exhibit small size, large surface area, and can remove cationic dyes from aqueous solution more effectively than anionic dyes. This adsorption selectivity is due to the favorable electrostatic interactions between the adsorbents and cationic dyes. Furthermore, owing to the individual micropore structure of UiO-66-NH{sub 2} and its more negative zeta potential resulted from the charge balance for the protonation of –NH{sub 2}, UiO-66-NH{sub 2} displays much higher adsorption capacity for cationic dyes and lower adsorption capacity for anionic dyes than UiO-66.

  1. Controllable synthesis of Co{sub 3}O{sub 4}/polyethyleneimine-carbon nanotubes nanocomposites for CO and NH{sub 3} gas sensing at room temperature

    Energy Technology Data Exchange (ETDEWEB)

    Lin, Yufei [Key Laboratory of Functional Inorganic Material Chemistry, Ministry of Education, School of Chemistry and Materials Science, Heilongjiang University, Harbin 150080 (China); Kan, Kan [Key Laboratory of Functional Inorganic Material Chemistry, Ministry of Education, School of Chemistry and Materials Science, Heilongjiang University, Harbin 150080 (China); Institute of Advanced Technology, Heilongjiang Academy of Sciences, Harbin 150000 (China); Song, Wanzhen; Zhang, Guo; Dang, Lifang [Key Laboratory of Functional Inorganic Material Chemistry, Ministry of Education, School of Chemistry and Materials Science, Heilongjiang University, Harbin 150080 (China); Xie, Yu [Department of Materials Chemistry, Nanchang Hangkong University, Nanchang 330063 (China); Shen, Peikang [Department of Physics and Engineering, Sun Yat-sen University, Guangzhou 510275 (China); Li, Li, E-mail: llwjjhlju@sina.cn [Key Laboratory of Functional Inorganic Material Chemistry, Ministry of Education, School of Chemistry and Materials Science, Heilongjiang University, Harbin 150080 (China); Key Laboratory of Chemical Engineering Process & Technology for High-efficiency Conversion, School of Chemistry and Materials Science, Heilongjiang University, Harbin 150080 (China); Shi, Keying, E-mail: shikeying2008@163.com [Key Laboratory of Functional Inorganic Material Chemistry, Ministry of Education, School of Chemistry and Materials Science, Heilongjiang University, Harbin 150080 (China)

    2015-08-05

    Graphical abstract: Co{sub 3}O{sub 4}/polyethyleneimine-carbon nanotubes composites (CoPCNTs) have been successfully controllable synthesized via hydrothermal method at different temperature. The CoPCNTs sensors exhibited the highest response to CO and NH{sub 3} gases with response time of 4 s and 4.3 s, low detection limit of 5 ppm and 1 ppm at room temperature, respectively. The enhanced gas sensing could be ascribed to the synergistic effect between the tiny size of Co{sub 3}O{sub 4} and good conductivity of carbon nanotubes functionalized by polyethyleneimine. - Highlights: • The CNTs functionalized by polyethyleneimine provided a new functional structural. • The novel 1D structure could capture and migrate electrons quickly. • The Co{sub 3}O{sub 4} nanoparticles liked a snake winding around CNTs. • The gas sensor could work at room temperatures, which suit to practical application. - Abstract: A novel 1D Co{sub 3}O{sub 4}/polyethyleneimine-carbon nanotubes composites (CoPCNTs) have been successfully synthesized via hydrothermal method at different temperature. The CNTs functionalized by polyethyleneimine (PCNTs) provided a new material with new structural and functional properties. The PCNTs was used as loading guider and electron transfer path. The Co{sub 3}O{sub 4} nanoparticles (NPs) loaded on the PCNTs surface liked a snake winding around CNTs, and the size was about 5–10 nm. The gas sensing characteristics of the CoPCNTs sensors to carbon monoxide (CO) and ammonia (NH{sub 3}) were evaluated with different gas concentration. The CoPCNTs sensors grown at 160 °C exhibited the highest response to CO and NH{sub 3} gases with response time of 4 s and 4.3 s at room temperature (RT), respectively. Hence, the approach developed in this work would be important for the low-cost and large-scale production of the CoPCNTs materials with highly promising applications in gas sensors.

  2. NH{sub 3} decomposition and simultaneous H{sub 2} separation with a commercial Pd-Cu-Ag/V membrane

    Energy Technology Data Exchange (ETDEWEB)

    Skodras, G.; Sakelleropoulos, G. [Centre for Research and Technology, Hellas, Ptolemaidas-Kozanis, Ptolemaida (Greece). Inst. for Solid Fuel Technolgy and Applications]|[Aristotle Univ. of Thessaloniki, Thessaloniki (Greece). Dept. of Chemical Engineering, Chemical Process Engineering Lab]|[Centre for Research and Technology, Hellas, Thermis, Thessaloniki (Greece). Chemical Process Research Inst.; Kaldis, S. [Centre for Research and Technology, Hellas, Thermis, Thessaloniki (Greece). Chemical Process Research Inst.; Topis, S. [Centre for Research and Technology, Hellas, Ptolemaidas-Kozanis, Ptolemaida (Greece). Inst. for Solid Fuel Technolgy and Applications]|[Aristotle Univ. of Thessaloniki, Thessaloniki (Greece). Dept. of Chemical Engineering, Chemical Process Engineering Lab; Koutsonikolas, D. [Aristotle Univ. of Thessaloniki, Thessaloniki (Greece). Dept. of Chemical Engineering, Chemical Process Engineering Lab; Grammelis, P. [Centre for Research and Technology, Hellas, Ptolemaidas-Kozanis, Ptolemaida (Greece). Inst. for Solid Fuel Technolgy and Applications

    2006-07-01

    The potential for integrated gasification combined cycle (IGCC) technology to emerge as an efficient and environmentally clean technology for power generation from coal gas was discussed. Ammonia (NH{sub 3}) is formed during gasification of coal. The concentration in coal gas depends on temperature, pressure, residence time and coal rank. In the gas turbine as much as 50 per cent of the NH{sub 3} in the fuel gas can be converted to NOx when the gas is combusted to produce power. A catalyst is required to bring NH{sub 3} levels down to acceptable levels for a gas turbine. This study examined the simultaneous ammonia (NH{sub 3}) decomposition and hydrogen (H{sub 2}) separation via a commercial Pd-Cu-Ag/V catalytic membrane reactor with 100 per cent H{sub 2} selectivity. A 16 per cent Ni/Al{sub 2}O{sub 3} catalyst was prepared and 88 per cent NH{sub 3} conversion was achieved with 20 per cent H{sub 2} in the feed stream. Increase of temperature and prolongation of residence time resulted in higher conversions. However, pressure increase lowered the decomposition due to the high H{sub 2} partial pressure. In order to develop kinetic equations, experiments at differential conversions were also performed. H{sub 2} diffusion was found to be the rate limiting step of H{sub 2} transport through the membrane. As such, H{sub 2} permeance increased exponentially with temperature. Mathematical model were then developed to describe the operation of the catalytic membrane reactor and to compare its performance with the conventional reactor. It was concluded that the conversion of NH{sub 3} can be increased significantly using the Pd-Cu-Ag/V membrane. 14 refs., 3 tabs., 7 figs.

  3. Preparation of planar CH{sub 3}NH{sub 3}PbI{sub 3} thin films with controlled size using 1-ethyl-2-pyrrolidone as solvent

    Energy Technology Data Exchange (ETDEWEB)

    Hao, Qiuyan; Chu, Yixia [Engineering Laboratory of Functional Optoelectronic Crystalline Materials of Hebei Province, School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300132 (China); Zheng, Xuerong [Key Laboratory of Advanced Ceramics and Machining Technology of Ministry of Education, School of Materials Science and Engineering, Tianjin University, Tianjin 300072 (China); Liu, Zhenya; Liang, Liming [Engineering Laboratory of Functional Optoelectronic Crystalline Materials of Hebei Province, School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300132 (China); Qi, Jiakun [State Key Laboratory for Advanced Metals and Materials, University of Science and Technology Beijing, Beijing 100083 (China); Zhang, Xin [Engineering Laboratory of Functional Optoelectronic Crystalline Materials of Hebei Province, School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300132 (China); Liu, Gang [School of Chemical Engineering, Hebei University of Technology, Tianjin 300132 (China); Liu, Hui, E-mail: liuhuihebut@163.com [Engineering Laboratory of Functional Optoelectronic Crystalline Materials of Hebei Province, School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300132 (China); Chen, Hongjian [Engineering Laboratory of Functional Optoelectronic Crystalline Materials of Hebei Province, School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300132 (China); Liu, Caichi, E-mail: ccliu@hebut.edu.cn [Engineering Laboratory of Functional Optoelectronic Crystalline Materials of Hebei Province, School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300132 (China)

    2016-06-25

    Recently, planar perovskite solar cells based on CH{sub 3}NH{sub 3}PbI{sub 3} have attracted many researcher's interest due to their unique advantages such as simple cell architecture, easy fabrication and potential multijunction construction comparing to the initial mesoporous structure. However, the preparation of planar perovskite films with high quality is still in challenge. In this paper, we developed a vapor-assisted solution process using a novel and green solvent of 1-Ethyl-2-pyrrolidone (NEP) instead of the traditional N, N-dimethylformamide (DMF) to construct a high-quality perovskite CH{sub 3}NH{sub 3}PbI{sub 3} thin film with pure phase, high compactness, small surface roughness and controlled size. The phase evolution and growth mechanism of the perovskite films are also discussed. Utilizing the NEP of low volatility and moderate boiling point as solvent, we dried the PbI{sub 2}-NEP precursor films at different temperature under vacuum and then obtained PbI{sub 2} thin films with different crystalline degree from amorphous to highly crystalline. The perovskite films with crystal size ranged from hundreds of nanometers to several micrometers can be prepared by reacting the PbI{sub 2} films of different crystalline degree with CH{sub 3}NH{sub 3}I vapor. Moreover, planar-structured solar cells combining the perovskite film with TiO{sub 2} and spiro-OMeTAD as the electron and holes transporting layer achieves a power conversion efficiency of 10.2%. - Highlights: • A novel and green solvent of 1-Ethyl-2-pyrrolidone (NEP) was used to construct high-quality perovskite CH{sub 3}NH{sub 3}PbI{sub 3} thin film. • The CH{sub 3}NH{sub 3}PbI{sub 3} grain with different sizes ranged from hundreds of nanometers to several micrometers can be obtained. • Planar-structured perovskite CH{sub 3}NH{sub 3}PbI{sub 3} solar cells using NEP as solvent achieves a power conversion efficiency of 10.2%.

  4. Implications for Extraterrestrial Hydrocarbon Chemistry: Analysis of Ethylene (C{sub 2}H{sub 4}) and D4-Ethylene (C{sub 2}D{sub 4}) Ices Exposed to Ionizing Radiation via Combined Infrared Spectroscopy and Reflectron Time-of-flight Mass Spectrometry

    Energy Technology Data Exchange (ETDEWEB)

    Abplanalp, Matthew J.; Kaiser, Ralf I., E-mail: ralfk@hawaii.edu [W. M. Keck Research Laboratory in Astrochemistry, University of Hawaii at Manoa, Honolulu, HI 96822 (United States)

    2017-02-20

    The processing of the hydrocarbon ice, ethylene (C{sub 2}H{sub 4}/C{sub 2}D{sub 4}), via energetic electrons, thus simulating the processes in the track of galactic cosmic-ray particles, was carried out in an ultrahigh vacuum apparatus. The chemical evolution of the ices was monitored online and in situ utilizing Fourier transform infrared spectroscopy (FTIR) and during temperature programmed desorption, via a quadrupole mass spectrometer utilizing electron impact ionization (EI-QMS) and a reflectron time-of-flight mass spectrometer utilizing a photoionization source (PI-ReTOF-MS). Several previous in situ studies of ethylene ice irradiation using FTIR were substantiated with the detection of six products: [CH{sub 4} (CD{sub 4})], acetylene [C{sub 2}H{sub 2} (C{sub 2}D{sub 2})], the ethyl radical [C{sub 2}H{sub 5} (C{sub 2}D{sub 5})], ethane [C{sub 2}H{sub 6} (C{sub 2}D{sub 6})], 1-butene [C{sub 4}H{sub 8} (C{sub 4}D{sub 8})], and n -butane [C{sub 4}H{sub 10} (C{sub 4}D{sub 10})]. Contrary to previous gas phase studies, the PI-ReTOF-MS detected several groups of hydrocarbon with varying degrees of saturation: C{sub n}H{sub 2n+2} (n = 4–10), C{sub n}H{sub 2n} ( n = 2–12, 14, 16), C{sub n}H{sub 2n−2} ( n = 3–12, 14, 16), C{sub n}H{sub 2n−4} (n = 4–12, 14, 16), C{sub n}H{sub 2n−6} (n = 4–10, 12), C{sub n}H{sub 2n−8} ( n = 6–10), and C{sub n}H{sub 2n−10} ( n = 6–10). Multiple laboratory studies have shown the facile production of ethylene from methane, which is a known ice constituent in the interstellar medium. Various astrophysically interesting molecules can be associated with the groups detected here, such as allene/methylacetylene (C{sub 3}H{sub 4}) or 1, 3-butadiene (C{sub 4}H{sub 6}) and its isomers, which have been shown to lead to polycyclic aromatic hydrocarbons. Finally, several hydrocarbon groups detected here are unique to ethylene ice versus ethane ice and may provide understanding of how complex hydrocarbons form in astrophysical

  5. Electrical properties, phase transitions and conduction mechanisms of the [(C{sub 2}H{sub 5})NH{sub 3}]{sub 2}CdCl{sub 4} compound

    Energy Technology Data Exchange (ETDEWEB)

    Mohamed, C. Ben; Karoui, K. [Laboratory of Condensed Matter, Faculty of Science of Sfax, University of Sfax, BP1171- 3000 Sfax (Tunisia); Saidi, S. [Laboratory of Materials, Organization and Properties (LMOP), Faculty of Sciences of Tunis, Tunis-El Manar University, 2092 Tunis (Tunisia); Guidara, K. [Laboratory of Condensed Matter, Faculty of Science of Sfax, University of Sfax, BP1171- 3000 Sfax (Tunisia); Rhaiem, A. Ben, E-mail: abdallahrhaiem@yahoo.fr [Laboratory of Condensed Matter, Faculty of Science of Sfax, University of Sfax, BP1171- 3000 Sfax (Tunisia)

    2014-10-15

    The [(C{sub 2}H{sub 5})NH{sub 3}]{sub 2}CdCl{sub 4} hybrid material was prepared and its calorimetric study and electric properties were investigated at low temperature. The X-ray powder diffractogram has shown that the compound is crystallized in the orthorhombic system with Abma space group, and the refined unit cell parameters are a=7.546 Å, b=7.443 Å, and c=21.831 Å. The calorimetric study has revealed two endothermic peaks at 216 K and 357 K, which are confirmed by the variation of f{sub p} and σ{sub dc} as a function of temperature. The equivalent circuit based on the Z-View-software was proposed and the conduction mechanisms were determined. The obtained results have been discussed in terms of the correlated barrier hopping model (CBH) in phase I (low temperature (OLT)), non-overlapping small polaron tunneling model (NSPT) in phase II (room temperature (ORT)) and the overlapping large polaron tunneling model in phase III (high temperature (OHT)). The density of localized states N{sub F}(E) at the Fermi level and the binding energy W{sub m} were calculated. The variation of the dielectric loss log(ε″) with log(ω) was found to follow the empirical law, ε″=B ω{sup m(T)}.

  6. Near room temperature approaches for the preparation of air-stable and crystalline CH{sub 3}NH{sub 3}PbI{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Gujarathi, Yogini D.; Haram, Santosh K., E-mail: haram@chem.unipune.ac.in

    2016-04-15

    This work demonstrates an exotic role of CH{sub 2}Cl{sub 2} in a formation of stable phase of highly crystalline CH{sub 3}NH{sub 3}PbI{sub 3} perovskite, on a bulk scale. In the first method, a partially-reacted product obtained after co-grinding of precursors viz. CH{sub 3}NH{sub 3}I and PbI{sub 2}was sonicated in CH{sub 2}Cl{sub 2} to form pure phase of CH{sub 3}NH{sub 3}PbI{sub 3}. In second method, the precursors in γ-Butyrolactone were treated with CH{sub 2}Cl{sub 2} to form crystalline and phase-pure CH{sub 3}NH{sub 3}PbI{sub 3}. X-ray Diffraction analysis confirmed the formation of stable and highly crystalline tetragonal phase of CH{sub 3}NH{sub 3}PbI{sub 3} perovskite having space group I4cm. Well-defined rhombo-hexagonal dodecahedron crystals were seen in SEM and TEM images. Exceptional air stability of CH{sub 3}NH{sub 3}PbI{sub 3} so forms are attributed to adsorption of CH{sub 2}Cl{sub 2}. Optical band gaps obtained from the diffused reflectance spectra (Kubelka–Munk analysis), matched very well with the one estimated from Cyclic Voltammetry (CV). Valence band and conduction band edge positions estimated from the CV analysis are in good agreement with the one reported from UV photoelectron spectroscopy. Both the samples gave steady state fluorescence at ca. 750 nm with quantum yields in the range 15–35.5%. - Highlights: • A role of CH{sub 2}Cl{sub 2} is brought out in formation of stable CH{sub 3}NH{sub 3}PbI{sub 3} perovskite. • Cyclic voltammetry has been used to estimate the band edge positions. • Excellent fluorescence quantum yield, underlines the minimal structural defects.

  7. Mechanism of NH{sub 3} desorption during the reaction of H{sub 2} with nitrogen containing carbonaceous materials

    Energy Technology Data Exchange (ETDEWEB)

    Juan F. Espinal; Thanh N. Truong; Fanor Mondragon [University of Antioquia, Medellin (Colombia). Institute of Chemistry

    2005-07-01

    The continued increase in demand for natural gas has stimulated the interest in coal conversion to methane as synthetic natural gas by hydropyrolysis of coal (pyrolysis in a H{sub 2} atmosphere). Because the produced raw gas contains considerable amounts of gaseous N-containing products that have to be removed before delivering to final users, the information on distribution of coal-N is important for designing purification processes. It has been reported in the literature that NH{sub 3} is the main nitrogen containing gas that is released during the hydropyrolysis process. Other gases such as HCN and N{sub 2} are also released but in a much smaller amount. To the best of our knowledge, the mechanism for NH{sub 3} desorption during hydrogen reaction with carbonaceous materials has not been studied. We carried out a molecular modeling study using Density Functional Theory in order to get an insight of the mechanism and thermodynamics for NH{sub 3} evolution using pyridinic nitrogen as a model of N-containing carbonaceous material. We propose a mechanism that involves consecutive hydrogenation steps that lead to C-N bond breakage and NH{sub 3} desorption to the gas phase. It was found that the first hydrogenation reaction is highly exothermic. However, further hydrogenations are endothermic. Several pathways for NH{sub 3} evolution were proposed and most of them show high exothermicity. 17 refs., 2 figs.

  8. Effects of N{sub 2} and NH{sub 3} remote plasma nitridation on the structural and electrical characteristics of the HfO{sub 2} gate dielectrics

    Energy Technology Data Exchange (ETDEWEB)

    Park, K.-S., E-mail: kunsik@etri.re.kr [RFID/USN Research Department, Electronics and Telecommunications Research Institute, Daejeon 305-700 (Korea, Republic of); Department of Materials Science and Engineering, Korea Advanced Institute of Science and Technology, Daejeon 305-701 (Korea, Republic of); Baek, K.-H.; Kim, D.P.; Woo, J.-C.; Do, L.-M. [RFID/USN Research Department, Electronics and Telecommunications Research Institute, Daejeon 305-700 (Korea, Republic of); No, K.-S. [Department of Materials Science and Engineering, Korea Advanced Institute of Science and Technology, Daejeon 305-701 (Korea, Republic of)

    2010-12-01

    The remote plasma nitridation (RPN) of an HfO{sub 2} film using N{sub 2} and NH{sub 3} has been investigated comparatively. X-ray photoelectron spectroscopy and Auger electron spectroscopy analyses after post-deposition annealing (PDA) at 700 deg. C show that a large amount of nitrogen is present in the bulk film as well as in the interfacial layer for the HfO{sub 2} film nitrided with NH{sub 3}-RPN. It is also shown that the interfacial layer formed during RPN and PDA is a nitrogen-rich Hf-silicate. The C-V characteristics of an HfO{sub x}N{sub y} gate dielectric nitrided with NH{sub 3}-RPN have a smaller equivalent oxide thickness than that nitrided with N{sub 2}-RPN in spite of its thicker interfacial layer.

  9. mer-Triammine trifluorido vanadium(III), mer-[VF{sub 3}(NH{sub 3}){sub 3}]. Synthesis and crystal structure

    Energy Technology Data Exchange (ETDEWEB)

    Woidy, Patrick [Technische Univ. Muenchen, Garching (Germany). Zentrale Technisch-Wissenschaftliche Betriebseinheit Radiochemie Muenchen RCM; Kraus, Florian [Marburg Univ. (Germany). Anorganische und Fluorchemie

    2015-07-01

    Vanadium trifluoride reacts with dry liquid ammonia under the formation of lilac plate-shaped crystals of mer-triammine trifluorido vanadium(III) (1), mer-[VF{sub 3}(NH{sub 3}){sub 3}]. Single-crystal X-ray analysis was carried out at low temperature to elucidate the structure. The compound crystallizes in the monoclinic space group P2{sup 1}/c with a = 5.7284(4), b = 9.2033(5), c = 10.5271(6) Aa, beta = 91.795(6)°, and V = 554.72(6) Aa{sup 3} at 123 K with Z = 4. The discrete [VF{sub 3}(NH{sub 3}){sub 3}] molecules are interconnected by hydrogen bonds.

  10. Synthesis, vibrational and optical properties of a new three-layered organic-inorganic perovskite (C{sub 4}H{sub 9}NH{sub 3}){sub 4}Pb{sub 3}I{sub 4}Br{sub 6}

    Energy Technology Data Exchange (ETDEWEB)

    Dammak, T., E-mail: thameurlpa@yahoo.f [Laboratoire de Physique appliquee (LPA), Faculte des Sciences de Sfax, 3018, BP 802 (Tunisia); Elleuch, S. [Laboratoire de Physique appliquee (LPA), Faculte des Sciences de Sfax, 3018, BP 802 (Tunisia); Bougzhala, H. [Laboratoire de cristallochimie et des materiaux, Faculte des Sciences de Tunis (Tunisia); Mlayah, A. [Centre d' Elaboration de Materiaux et d' Etudes Structurales, CNRS-Universite Paul Sabatier, 29 rue Jeanne Marvig, 31055 Toulouse, Cedex 4 (France); Chtourou, R. [Centre de Recherche et des Technologies de l' Energie CRTEn BP. 95, Hammam-Lif 2050, Laboratoire de Photovoltaique et de Semiconducteur (Tunisia); Abid, Y. [Laboratoire de Physique appliquee (LPA), Faculte des Sciences de Sfax, 3018, BP 802 (Tunisia)

    2009-09-15

    An organic-inorganic hybrid perovskite (C{sub 4}H{sub 9}NH{sub 3}){sub 4}Pb{sub 3}I{sub 4}Br{sub 6} was synthesized and studied by X-ray diffraction, Raman and infrared spectroscopies, optical transmission and photoluminescence. The title compound, abbreviated (C{sub 4}){sub 4}Pb{sub 3}I{sub 4}Br{sub 6}, crystallises in a periodic two-dimensional multilayer structure with P2{sub 1}/a space group. The structure is built up from alternating inorganic and organic layers. Each inorganic layer consists of three sheets of PbX{sub 6} (X=I, Br) octahedra. Raman and infrared spectra of the title compound were recorded in the 100-3500 and 400-4000 cm{sup -1} frequency ranges, respectively. An assignment of the observed vibration modes is reported. Optical transmission measurements, performed on thin films of (C{sub 4}){sub 4}Pb{sub 3}I{sub 4}Br{sub 6}, revealed two absorption bands at 474 and 508 nm. Photoluminescence measurements have shown a green emission peak at 519 nm.

  11. Enhanced NH{sub 3} gas sensing performance based on electrospun alkaline-earth metals composited SnO{sub 2} nanofibers

    Energy Technology Data Exchange (ETDEWEB)

    Xu, Shuang [Key Laboratory of Functional Inorganic Material Chemistry, Ministry of Education, Key Laboratory of Physical Chemistry, School of Chemistry and Material Science, Heilongjiang University, Harbin 150080 (China); Kan, Kan [Key Laboratory of Functional Inorganic Material Chemistry, Ministry of Education, Key Laboratory of Physical Chemistry, School of Chemistry and Material Science, Heilongjiang University, Harbin 150080 (China); Daqing Branch, Heilongjiang Academy of Sciences, Daqing 163319 (China); Yang, Ying; Jiang, Chao [Key Laboratory of Functional Inorganic Material Chemistry, Ministry of Education, Key Laboratory of Physical Chemistry, School of Chemistry and Material Science, Heilongjiang University, Harbin 150080 (China); Gao, Jun [Key Laboratory of Functional Inorganic Material Chemistry, Ministry of Education, Key Laboratory of Physical Chemistry, School of Chemistry and Material Science, Heilongjiang University, Harbin 150080 (China); Department of Chemistry, Harbin Normal University, Harbin 150025 (China); Jing, Liqiang [Key Laboratory of Functional Inorganic Material Chemistry, Ministry of Education, Key Laboratory of Physical Chemistry, School of Chemistry and Material Science, Heilongjiang University, Harbin 150080 (China); Shen, Peikang [Department of Physics and Engineering Sun Yat-sen University, Guangzhou 510275 (China); Li, Li, E-mail: llwjjhlju@sina.cn [Key Laboratory of Functional Inorganic Material Chemistry, Ministry of Education, Key Laboratory of Physical Chemistry, School of Chemistry and Material Science, Heilongjiang University, Harbin 150080 (China); Key Laboratory of Chemical Engineering Process and Technology for High-efficiency Conversion, School of Chemistry and Material Science, Heilongjiang University, Harbin 150080 (China); and others

    2015-01-05

    Highlights: • The small-sized SnO{sub 2} (5–7 nm) were obtained by adding the alkaline-earth. • Sr-composited SnO{sub 2} nanofibers showed uniform nanotubes structure (Sr/SnO{sub 2}). • Sr/SnO{sub 2} showed an excellent sensing performance to NH{sub 3} at room temperature. - Abstract: One-dimensional alkaline-earth metals composited SnO{sub 2} (Ae/SnO{sub 2}) nanofibres were fabricated via electrospinning technique, followed by thermal treatment at 600 °C for 5 h. Transmission electron microscopy (TEM) studies showed that the nanoparticles size of Ae/SnO{sub 2} was 5–7 nm, which was smaller than the pristine SnO{sub 2} nanorods attached by 20 nm nanoparticles. Moreover, Sr/SnO{sub 2} nanocomposites showed uniform nanotubes structure with the wall thickness of about 30 nm, in which all the nanoparticles were connected to their neighbors by necks. The Sr/SnO{sub 2} nanotubes exhibited an excellent sensing response toward NH{sub 3} gas at room temperature, lower detection limit (10 ppm), faster response time (6 s towards 2000 ppm∼16 s towards 10 ppm) and better reversibility compared to the pristine SnO{sub 2} nanorods. The enhanced sensor performances were attributed to the higher conductivity of the Sr/SnO{sub 2}. Mott–Schottky plots (M–S) and electrochemical impedance spectroscopy (EIS) measurements indicated that the carrier density of Sr/SnO{sub 2} nanotubes was 3 fold of that pristine SnO{sub 2}.

  12. Synthesis, surface modification/decoration of luminescent–magnetic core/shell nanomaterials, based on the lanthanide doped fluorides (Fe{sub 3}O{sub 4}/SiO{sub 2}/NH{sub 2}/PAA/LnF{sub 3})

    Energy Technology Data Exchange (ETDEWEB)

    Runowski, Marcin; Lis, Stefan, E-mail: blis@amu.edu.pl

    2016-02-15

    The synthesized magnetite nanoparticles (10–15 nm) were successfully coated with amine modified silica nanoshell, which led to the formation of core/shell type nanostructures (30–50 nm). The as-prepared nanoparticles were surface modified with polyacrylic acid (PAA) via electrostatic interactions of –NH{sub 2} and –COOH groups. Afterwards, the surface PAA molecules acted as complexing agents of the introduced lanthanide (Ln{sup 3+}) ions. Subsequently, the as-prepared nanostructures were surface decorated with luminescent LnF{sub 3} nanoparticles, forming Eu{sup 3+} or Tb{sup 3+} doped Fe{sub 3}O{sub 4}/SiO{sub 2}/NH{sub 2}/PAA/LnF{sub 3} nanomaterials (50–100 nm). The obtained luminescent–magnetic products exhibited simultaneously bright red or green emission under UV lamp irradiation (λ{sub ex}=254 nm), and a response for the applied magnetic field (strong magnet attracts the colloidal particles, dispersed in aqueous medium). After the synthesis, properties of the nanomaterials were investigated by powder X-ray diffraction (XRD) technique, transmission electron microscopy (TEM), infrared spectroscopy (IR) and spectrofluorometry (analysis of excitation/emission spectra and luminescence decay curves). Such advanced nanomaterials can be potentially used in multimodal imaging, targeted therapies and as multifunctional contrast agents, novel luminescent–magnetic tracers, protection of documents, etc. - Highlights: • Luminescent–magnetic nanomaterials Fe{sub 3}O{sub 4}/SiO{sub 2}/NH{sub 2}/PAA/LnF{sub 3} were synthesized. • Core/shell nanostructures were obtained by surface modification of nanoparticles. • Luminescent lanthanide fluoride nanoparticles doped with Eu{sup 3+} and Tb{sup 3+} ions. • Multifunctional core/shell nanostructures exhibited red or green emission. • Nanomaterials formed stable aqueous colloids.

  13. Unprecedented connection mode of [V{sub 16}Sb{sub 4}O{sub 42}(H{sub 2}O)]{sup 8-} cluster anions by Mn{sup 2+} centered complexes. Solvothermal synthesis and properties of {[Mn(teta)]_4V_1_6Sb_4O_4_2(H_2O)}{sub n}.[(H{sub 2}O){sub 12}]{sub n}

    Energy Technology Data Exchange (ETDEWEB)

    Rasmussen, Maren; Naether, Christian; Bensch, Wolfgang [Institute of Inorganic Chemistry, Christian-Albrechts-University of Kiel (Germany); Leusen, Jan van; Koegerler, Paul [Institute of Inorganic Chemistry, RWTH Aachen University, Aachen (Germany)

    2017-11-17

    The new compound {[Mn(teta)]_4V_1_6Sb_4O_4_2}{sub n}.[(H{sub 2}O){sub 12}]{sub n} (teta = triethylenetetraamine) was synthesized under solvothermal conditions. The crystal structure features the high nuclearity [V{sub 16}{sup IV}Sb{sub 4}{sup III}O{sub 42}(H{sub 2}O)]{sup 8-} cluster anion, which consists of two rings composed of 8 edge-sharing VO{sub 5} polyhedra. The rings are perpendicular to each other generating four niches, which are occupied by two VO{sub 5} pyramids and two handle-like Sb{sub 2}O{sub 5} units. The two unique anions are each surrounded by eight Mn{sup 2+} centered complexes via Mn-O{sub term}-V bonds. Such an expansion has never been observed in heterometal polyoxovanadate chemistry. The connection mode between cluster anions and complex cations generates two individual layers stacked onto each other. Between the layers weak Sb..O contacts are observed. The crystal water molecules are mainly located in the empty space between the layers. Upon heating H{sub 2}O molecules are removed, while the crystal structure remains intact. The magnetic behavior is dominated by strong antiferromagnetic exchange interactions between the central V{sup 4+} ions, while the interaction between the cluster anion and central Mn{sup 2+} ions is significantly less pronounced. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  14. The influence of a silica pillar in lamellar tetratitanate for selective catalytic reduction of NO{sub x} using NH{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Nogueira da Cunha, Beatriz; Gonçalves, Alécia Maria; Gomes da Silveira, Rafael [Institute of Chemistry, Federal University of Goiás, C. Postal 131, CEP 74001-970 Goiânia, GO (Brazil); Urquieta-González, Ernesto A. [Laboratory of Applied Catalysis, Department of Chemical Engineering, Federal University of Sao Carlos, Rodovia Washington Luis Km 235, C. Postal 676, CEP 13565-905 São Carlos, SP (Brazil); Magalhães Nunes, Liliane, E-mail: lilianemnunes@gmail.com [Institute of Chemistry, Federal University of Goiás, C. Postal 131, CEP 74001-970 Goiânia, GO (Brazil)

    2015-01-15

    Highlights: • Potassium ions significantly affected the SCR. • The introduction of silica in the catalyst promotes the NH{sub 3}-SCR reaction. • The catalysts activities were not significantly influenced by SO{sub 2} addition. - Abstract: Silica-pillared layered titanate (SiO{sub 2}–Ti{sub 4}O{sub 9}) was prepared by intercalating organosilanes into the interlayers of a layered K{sub 2}Ti{sub 4}O{sub 9} followed by calcination at 500 °C. The lamellar titanates produced were used as a support to prepare vanadium catalysts (1 and 2 wt%) through wet impregnation for selective catalytic reduction (SCR) of NO. The catalysts were characterized using nitrogen adsorption (BET), X-ray diffraction (XRD), temperature programmed reduction (H{sub 2}-TPR), nuclear magnetic resonance ({sup 29}Si NMR), and infrared spectroscopy (FT-IR). Reduction of NO by NH{sub 3} was studied in a fixed-bed reactor packed with the catalysts and fed a mixture comprising 1% NH{sub 3}, 1% NO, 10% O{sub 2}, and 34 ppm SO{sub 2} (when used) in helium. The results demonstrate that activity is correlated with the support, i.e., with acidic strength of catalysts. The potassium in the support, K{sub 2}Ti{sub 4}O{sub 9}, significantly affected the reaction and level of vanadium species reduction. The catalyst (1VSiT) with 1 wt% vanadium impregnated on the SiO{sub 2}–Ti{sub 4}O{sub 9} support reduced ∼80% of the NO. Approximately the same conversion rate was generated on the catalyst (2VSiT) with 2 wt% vanadium using the same support. The increased NH{sub 3} adsorption demonstrate that introduction of silica in the catalyst promotes the NH{sub 3}-SCR reaction. More importantly, 2VSiT and 1VSiT were strongly resistant to SO{sub 2} poisoning.

  15. Magnetostructural Phase Diagram of Multiferroic (ND<sub>4sub>)>2sub>FeCl>5sub>.H>2sub>O

    Energy Technology Data Exchange (ETDEWEB)

    Clune, A. [Univ. of Tennessee, Knoxville, TN (United States); Hughey, K. [Univ. of Tennessee, Knoxville, TN (United States); Musfeldt, J. L. [Univ. of Tennessee, Knoxville, TN (United States); Tian, W. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Fernandez-Baca, J. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Singleton, John [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2017-02-13

    Spin and polarization flop transitions are fascinating, especially when controlled by external stimuli like magnetic and electric field and accompanied by large material responses involving multiple degrees of freedom. Multiferroics like MnWO<sub>4sub>, TbMnO<sub>3sub>, and Ni<sub>3sub>TeO>6sub> are flagship examples and owe their remarkable properties, for instance field control of polarization and polarization flops combined with spin helix reorientation, to the anisotropy and heavy centers that bring in spin-orbit coupling. The family of A<sub>2sub>FeX>5sub>.H>2sub>O erythrosiderites (A = K, Rb, NH>4sub>; B = Fe, Mn, Co; X = Cl, Br, H<sub>2sub>O) drew our attention due to the rich chemical tuning possibilities, complex phase diagrams, and topological similarities to oxide multiferroics.1 (NH>4sub>)>2sub>FeCl>5sub>.H>2sub>O is the flagship example (Fig. 1(a)). It displays a high temperature order-disorder transition involving long-range hydrogen bonding of the NH>4sub>+ group and two successive low temperature magnetic transitions below which non-collinear magnetic order and ferroelectricity are established.1 In addition to the magnetically-induced electric polarization that arises below 6.9 K (P = 3 μC/m<sub>2sub> along a and a smaller component along b), applied field reveals a peculiar hysteretic spin flop transition near 4.5 T above which polarization flops from the a- to the c-axis. There are elastic components as well. Taken together, these findings raise questions about the interactions that induce this behavior and whether additional non-equilibrium phases might be accessed under even higher magnetic fields.

  16. NH{sub 3} adsorption on the Lewis and Bronsted acid sites of MoO{sub 3} (0 1 0) surface: A cluster DFT study

    Energy Technology Data Exchange (ETDEWEB)

    Yan, Zhifeng [College of Chemistry and Chemical Engineering, Taiyuan University of Technology, Taiyuan 030024, Shanxi (China); College of Material Science and Engineering, Taiyuan University of Technology, Taiyuan 030024, Shanxi (China); Fan, Junyan [Foundation Department, Shanxi Police Academy, No. 27 Second Section of Old Jinci Road, Taiyuan 030021, Shanxi (China); Zuo, Zhijun [Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province, Taiyuan University of Technology, Taiyuan 030024, Shanxi (China); Li, Zhe, E-mail: lizhe@tyut.edu.cn [College of Chemistry and Chemical Engineering, Taiyuan University of Technology, Taiyuan 030024, Shanxi (China); Zhang, Jinshan [College of Material Science and Engineering, Taiyuan University of Technology, Taiyuan 030024, Shanxi (China)

    2014-01-01

    The adsorption of NH{sub 3} on the Lewis and Bronsted acid sites of MoO{sub 3} (0 1 0) surface has been investigated based on the density functional theory (DFT) method using the clusters models. The calculated results indicate that NH{sub 3} could strongly adsorb on both the Lewis and Bronsted acid sites in the form of NH{sub 3} species and NH{sub 4}{sup +} respectively, whereas the adsorption on the Lewis acid site is found to be more favorable energetically than that on the Bronsted acid site. For the Lewis acid site Mulliken population analysis shows a donation of lone pairs from NH{sub 3} to the surface and activation of N–H bond. The overlaps of N-s, N-p and Mo-d orbitals suggest the strong interaction between N and Mo atoms. For the Bronsted acid site N–H bond is also activated by the formation of NH{sub 4}{sup +} species. The hybridizations between H and O atoms as well as N and H atoms are the major reasons for strong chemical adsorption of NH{sub 3} and the existence of NH{sub 4}{sup +} species, which partly attributed to the presence of N–H… O hydrogen bonds. Furthermore, the formation of a second Lewis acid site at adjacent or diagonal site results in slight changes of adsorption stability, structural changes and charge redistributions, suggesting its small influence on NH{sub 3} adsorption.

  17. Effects of the addition of H{sub 2}O and NH{sub 4}OH in the electrical properties of thin films of Y{sub 2}O{sub 3} deposited by pyrolytic spray; Efectos de la adicion de H{sub 2}O y NH{sub 4}OH en las propiedades electricas de peliculas delgadas de Y{sub 2}O{sub 3} depositadas por rocio pirolitico

    Energy Technology Data Exchange (ETDEWEB)

    Herrera S, H.J.; Alarcon F, G.; Aguilar F, M. [CICATA-IPN, Legaria 694, Col. Irrigacion, 11500 Mexico D.F. (Mexico); Falcony, C. [CINVESTAV-IPN, 07000 Mexico D.F. (Mexico); Garcia H, M.; Guzman M, J. [IIM-UNAM, A.P. 70-360, 04510 Mexico D.F. (Mexico); Araiza I, J.J. [UAZ, 98060 Zacatecas (Mexico)

    2005-07-01

    In this work we studied the electrical properties of yttrium oxide thin films obtained by spray pyrolysis from Y(acac){sub 3} and N,N-DMF. The films were deposited on Si(100) substrates at temperatures of 400, 450, 500 and 550 C. The electrical characteristic of the films was improved when a mist of H{sub 2}O and/or NH{sub 4}0H was simultaneously added to the deposition system. Current and capacitance versus voltage measurements were obtained when the Y{sub 2}O{sub 3} films were integrated in MOS (Metal-Oxide-Semiconductor) structures. Y{sub 2}O{sub 3} films with a dielectric constant up to 15 were obtained. The films can stand electric fields up to 2 MV/cm. An interface state density in the range of 10{sup 10}-10{sup 11} cm{sup -2} eV{sup -1} was measured at midgap from the high and low frequency capacitance measurements. (Author)

  18. In situ IR studies of Co and Ce doped Mn/TiO{sub 2} catalyst for low-temperature selective catalytic reduction of NO with NH{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Qiu, Lu; Pang, Dandan; Zhang, Changliang; Meng, Jiaojiao; Zhu, Rongshu; Ouyang, Feng, E-mail: ouyangfh@hit.edu.cn

    2015-12-01

    Highlights: • A SCR mechanistic pathway over Mn–Co–Ce/TiO{sub 2} is proposed. • The cobalt oxide produces lots of Brønsted acid sites, which favor to the adsorption of coordinated NH{sub 3} through NH{sub 3} migration. • Ce addition improves amide ions formation to reach best NO reduction selectivity. • At low-temperature coordinated NH{sub 3} reacts with NO{sub 2}{sup −}, or amide reacts with NO (ad) or NO (g) to form N{sub 2}. At high temperature, the reaction also occurs between coordinated NH{sub 3} and nitrate species. - Abstract: The Mn–Co–Ce/TiO{sub 2} catalyst was prepared by wet co-impregnation method for selective catalytic reduction of NO by NH{sub 3} in the presence of oxygen. The adsorption and co-adsorption of NH{sub 3}, NO and O{sub 2} on catalysts were investigated by in situ FTIR spectroscopy. The results suggested that addition of cobalt and cerium oxides increased the numbers of acid and redox sites. Especially, the cobalt oxide produced lots of Brønsted acid sites, which favor to the adsorption of coordinated NH{sub 3} through NH{sub 3} migration. Ce addition improved amide ions formation to reach best NO reduction selectivity. A mechanistic pathway over Mn–Co–Ce/TiO{sub 2} was proposed. At low-temperature SCR reaction, coordinated NH{sub 3} reacted with NO{sub 2}{sup −}, and amide reacted with NO (ad) or NO (g) to form N{sub 2}. NO{sub 2} was related to the formation of nitrite on Co-contained catalysts and the generation of −NH{sub 2}{sup −} on Ce-contained catalysts. At high temperature, the other branch reaction also occurred between the coordinated NH{sub 3} and nitrate species, resulting in N{sub 2}O yield increase.

  19. Transparent CH{sub 3}NH{sub 3}SnCl{sub 3}/Al-ZnO p-n heterojunction diode

    Energy Technology Data Exchange (ETDEWEB)

    Kumar, Sunil, E-mail: skbgudha@gmail.com; Ansari, Mohd Zubair; Khare, Neeraj [Department of Physics, Indian Institute of Technology, Hauz Khas, New Delhi, Delhi-110016 (India)

    2016-05-23

    A p-type Organic inorganic tin chloride (CH{sub 3}NH{sub 3}SnCl{sub 3}) perovskite thin film has been synthesized by solution method. An n-type 1% Al doped ZnO (AZO) film has been deposited on FTO substrate by ultrasonic assisted chemical vapor deposition technique. A transparent CH{sub 3}NH{sub 3}SnCl{sub 3}/AZO p-n heterojunction diode has been fabricated by spin coating technique. CH{sub 3}NH{sub 3}SnCl{sub 3}/AZO p-n heterojunction shows 75% transparency in the visible region. I-V characteristic of CH{sub 3}NH{sub 3}SnCl{sub 3}/AZO p-n heterojunction shows rectifying behavior of the diode. The diode parameters calculated as ideality factor η=2.754 and barrier height Φ= 0.76 eV. The result demonstrates the potentiality of CH{sub 3}NH{sub 3}SnCl{sub 3}/AZO p-n heterojunction for transparent electronics.

  20. Effect of sulfated CaO on NO reduction by NH{sub 3} in the presence of excess oxygen

    Energy Technology Data Exchange (ETDEWEB)

    Tianjin Li; Yuqun Zhuo; Yufeng Zhao; Changhe Chen; Xuchang Xu [Tsinghua University, Beijing (China). Key Laboratory for Thermal Science and Power Engineering of Ministry of Education

    2009-04-15

    The effect of sulfated CaO on NO reduction by NH{sub 3} in the presence of excess oxygen was investigated to evaluate the potential of simultaneous SO{sub 2} and NO removal at the temperature range of 700-850{sup o}C. The physical and chemical properties of the CaO sulfation products were analyzed to investigate the NO reduction mechanism. Experimental results showed that sulfated CaO had a catalytic effect on NO reduction by NH{sub 3} in the presence of excess O{sub 2} after the sulfation reaction entered the transition control stage. With the increase of CaO sulfation extent in this stage, the activity for NO reduction first increased and then decreased, and the selectivity of NH{sub 3} for NO reduction to N{sub 2} increased. The byproduct (NO{sub 2} and N{sub 2}O) formation during NO reduction experiments was negligible. X-ray photoelectron spectroscopy (XPS) analysis showed that neither CaSO{sub 3} nor CaS was detected, indicating that the catalytic activity of NO reduction by NH{sub 3} in the presence of excess O{sub 2} over sulfated CaO was originated from the CaSO{sub 4} product. These results revealed that simultaneous SO{sub 2} and NOx control by injecting NH{sub 3} into the dry flue gas desulfurization process for NO reduction might be achieved. 38 refs., 6 figs., 1 tab.

  1. Relationships between lichen community composition and concentrations of NO{sub 2} and NH{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Gadsdon, Sally R., E-mail: sally.gadsdon@cityoflondon.gov.u [Division of Biology, Imperial College London, Silwood Park Campus, Ascot, Berkshire SL5 7PY (United Kingdom); Dagley, Jeremy R., E-mail: jeremy.dagley@cityoflondon.gov.u [City of London Corporation, Epping Forest, The Warren, Loughton, Essex IG10 4RW (United Kingdom); Wolseley, Patricia A., E-mail: patw@nhm.ac.u [Department of Botany, Natural History Museum, Exhibition Road, South Kensington, London SW7 5BD (United Kingdom); Power, Sally A., E-mail: s.power@imperial.ac.u [Division of Biology, Imperial College London, Silwood Park Campus, Ascot, Berkshire SL5 7PY (United Kingdom)

    2010-08-15

    The relationship between different features of lichen communities in Quercus robur canopies and environmental variables, including concentrations of NO{sub 2} and NH{sub 3} was investigated. NO{sub 2} concentration was the most significant variable, it was positively correlated with the proportion of lichen cover comprising nitrophytes and negatively correlated with total lichen cover. None of the lichen community features were correlated with NH{sub 3} concentrations, which were relatively low across the site. Since nitrophytes and nitrophobes are likely to react in opposite directions to nitrogenous compounds, total lichen cover is not a suitable indicator for these pollutants. It is, therefore, suggested that the proportion of lichen cover comprising nitrophytes may be a suitable simple indicator of air quality, particularly in locations where the pollution climate is dominated by oxides of nitrogen. - Response of lichen communities to nitrogenous pollutants.

  2. Inhibitory effect of high NH{sub 4}{sup +}–N concentration on anaerobic biotreatment of fresh leachate from a municipal solid waste incineration plant

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Zhao; Dang, Yan; Li, Caihua; Sun, Dezhi, E-mail: sdzlab@126.com

    2015-09-15

    Highlights: • High NH{sub 4}{sup +}–N concentrations inhibit anaerobic treatment of leachate. • Inhibitory effect of NH{sub 4}{sup +}–N concentrations on anaerobic granular sludge is reversible. • High NH{sub 4}{sup +}–N concentrations inhibit bioactivities of microorganisms instead of survival. - Abstract: Fresh leachate from municipal solid waste (MSW) incineration plants generally contains extremely high NH{sub 4}{sup +}–N concentration which could inhibit the bioactivity of microorganisms. The inhibitory effect of high NH{sub 4}{sup +}–N concentration on anaerobic biotreatment of fresh leachate from a MSW incineration plant in China has been investigated in this study. The inhibition processes was studied by both static tests and a laboratory-scale expanded granular sludge bed (EGSB) reactor. The specific methanogenic activity (SMA) of the microorganisms in anaerobic granular sludge was inhibited with the NH{sub 4}{sup +}–N concentration increasing to 1000 mg/L in static tests. As well the chemical oxygen demand (COD) removal efficiency and the methane yield decreased in the EGSB reactor, while the volatile fatty acids (VFAs) accumulated and extracellular polymeric substances (EPS) of the anaerobic granular sludge increased with NH{sub 4}{sup +}–N concentration rising to 1000 mg/L, without any rebounding during 30 days of operation. Decreasing NH{sub 4}{sup +}–N concentration to 500 mg/L in influent, the COD removal efficiency recovered to about 85% after 26 days. 1000 mg/L of NH{sub 4}{sup +}–N in leachate was suggested to be the inhibition threshold in EGSB reactor. High-throughput sequencing results showed little changes in microbial communities of the sludge for a high NH{sub 4}{sup +}–N concentration, indicating that the survival of most microorganisms was not affected under such a condition. It inhibited the bioactivity of the microorganisms, resulting in decrease of the COD removal efficiency.

  3. Molecular modelling of the decomposition of NH{sub 3} over CoO(100)

    Energy Technology Data Exchange (ETDEWEB)

    Shojaee, Kambiz; Haynes, Brian S.; Montoya, Alejandro, E-mail: alejandro.montoya@sydney.edu.au

    2015-04-15

    Spin-polarised density functional theory using the PBE + U approach are used to determine reaction pathways of successive NH{sub 3} dehydrogenation on the CoO(100) surface. NH{sub 3} dehydrogenation promotes noticeable displacements of the surface CoO sites, in particular due to the binding of NH{sub 2} and H species. Surface lattice O has low activity towards dehydrogenation, reflected in energy barriers that are in the range of 292 kJ mol{sup −1} to 328 kJ mol{sup −1}. There is a preference of surface NH{sub 3} dehydrogenation to N{sub 2} rather than towards NO, due to a high-energy penalty of surface O vacancy formation. The presence of CoO in cobalt oxide catalysts not only may decline the ammonia conversion but also alter the selectivity towards N{sub 2} rather than NO. - Highlights: • Minimum reactions pathways of ammonia decomposition were studied using density functional theory. • The bonding characteristics of NH{sub x} and H on the CoO(100) surface were analysed using Layer-projected density of states. • Dehydrogenations of NH{sub 3}, NH{sub 2} and NH are highly activated. • The presence of strongly bound lattice oxygen favours the ammonia decomposition towards N{sub 2}.

  4. Degradation mechanism of CH{sub 3}NH{sub 3}PbI{sub 3} perovskite materials upon exposure to humid air

    Energy Technology Data Exchange (ETDEWEB)

    Shirayama, Masaki; Kato, Masato; Fujiseki, Takemasa; Hara, Shota; Kadowaki, Hideyuki; Murata, Daisuke; Fujiwara, Hiroyuki, E-mail: fujiwara@gifu-u.ac.jp [Department of Electrical, Electronic and Computer Engineering, Gifu University, 1-1 Yanagido, Gifu 501-1193 (Japan); Miyadera, Tetsuhiko; Sugita, Takeshi; Chikamatsu, Masayuki [Research Center for Photovoltaics, National Institute of Advanced Industrial Science and Technology (AIST), Central 5, 1-1-1 Higashi, Tsukuba, Ibaraki 305-8568 (Japan)

    2016-03-21

    Low stability of organic-inorganic perovskite (CH{sub 3}NH{sub 3}PbI{sub 3}) solar cells in humid air environments is a serious drawback which could limit practical application of this material severely. In this study, from real-time spectroscopic ellipsometry characterization, the degradation mechanism of ultra-smooth CH{sub 3}NH{sub 3}PbI{sub 3} layers prepared by a laser evaporation technique is studied. We present evidence that the CH{sub 3}NH{sub 3}PbI{sub 3} degradation in humid air proceeds by two competing reactions of (i) the PbI{sub 2} formation by the desorption of CH{sub 3}NH{sub 3}I species and (ii) the generation of a CH{sub 3}NH{sub 3}PbI{sub 3} hydrate phase by H{sub 2}O incorporation. In particular, rapid phase change occurs in the near-surface region and the CH{sub 3}NH{sub 3}PbI{sub 3} layer thickness reduces rapidly in the initial 1 h air exposure even at a low relative humidity of 40%. After the prolonged air exposure, the CH{sub 3}NH{sub 3}PbI{sub 3} layer is converted completely to hexagonal platelet PbI{sub 2}/hydrate crystals that have a distinct atomic-scale multilayer structure with a period of 0.65 ± 0.05 nm. We find that conventional x-ray diffraction and optical characterization in the visible region, used commonly in earlier works, are quite insensitive to the surface phase change. Based on results obtained in this work, we discuss the degradation mechanism of CH{sub 3}NH{sub 3}PbI{sub 3} in humid air.

  5. Crystal structure and dielectric measurements of mixed caesium-ammonium mercury chloride: Cs{sub 0.7}(NH{sub 4}){sub 0.3}HgCl{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Kabadou, A.; Hassen, R.B.; Salah, A.B. [Fac. des Sci., Sfax (Tunisia). Lab. de l`Etat Solide; Jouini, T.

    1998-08-01

    The title compound crystallises in the space group P3{sub 2} and has the unit cell dimensions a = 13.295(11) A, c = 9.419(8) A, V = 1441.82(2), Z = 9, D{sub exp} = 4.17, D{sub calc} = 4.153. The structure at room temperature is considered as distorted perovskite tentatively with R = 0.057 and WR{sub 2} = 0.153 for 700 observed reflections. The dielectric permittivity measured in the frequency and temperatures ranges 10{sup 3} to 10{sup 6} Hz and 307 to 613 K, respectively, reveals a transition at T = 449 K. Transport properties in this material appear to be due to the high mobility of NH{sub 4}{sup +} in the tunnels. (orig.) 13 refs.

  6. Electronic structure calculations and optical properties of a new organic-inorganic luminescent perovskite: (C{sub 9}H{sub 19}NH{sub 3}){sub 2}PbI{sub 2}Br{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Abid, H., E-mail: haithamlpa@yahoo.fr [Laboratoire de Physique Appliquee, Faculte des sciences, Universite de Sfax (Tunisia); Institut Neel, CNRS-Universite J. Fourier, BP 166, 38042 Grenoble (France); Samet, A.; Dammak, T. [Laboratoire de Physique Appliquee, Faculte des sciences, Universite de Sfax (Tunisia); Mlayah, A. [Centre d' Elaboration de Materiaux et d' Etudes Structurales (CEMES), CNRS-Universite de Toulouse, 29 rue Jeanne Marvig, 31055 Toulouse (France); Hlil, E.K. [Institut Neel, CNRS-Universite J. Fourier, BP 166, 38042 Grenoble (France); Abid, Y. [Laboratoire de Physique Appliquee, Faculte des sciences, Universite de Sfax (Tunisia)

    2011-08-15

    (C{sub 9}H{sub 19}NH{sub 3}){sub 2}PbI{sub 2}Br{sub 2} compound is a new crystal belonging to the large hybrid organic-inorganic perovskites compounds family. Optical properties are investigated by optical absorption UV-visible and photoluminescence (PL) techniques. Bands to band absorption peak at 2.44 eV as well as an extremely strong yellow-green photoluminescence emission at 2.17 eV is observed at room temperature. First principle calculations based on the DFT and FLAPW methods combined with LDA approximation are performed as well. Density of state close to the gap is presented and discussed in terms of optical absorption and photoluminescence experimental results. The perfect agreement between experimental data and electronic structure calculations is highlighted. - Highlights: > (C{sub 9}H{sub 19}NH{sub 3}){sub 2}PbI{sub 2}Br{sub 2} compound is a new crystal with strong yellow-green PL emission at 2.17 eV. > Calculations based on DFT and FLAPW method combined with LDA approximation are performed. > Gap, optical transitions and exciton presence were predicted from density of states. > Agreement between experimental data and electronic structure calculations.

  7. Nestle favours NH{sub 3} and CO{sub 2} for refrigeration. Conversion of a deep freeze store from R13 B1 to natural refrigerants; Nestle setzt auf NH{sub 3} und den Kaeltetraeger CO{sub 2}. Umruestung der Kaelteversorgung eines Grosstiefkuehllagers vom FCKW R 13 B1 auf natuerliche Kaeltemittel

    Energy Technology Data Exchange (ETDEWEB)

    Gebhardt, H. [Nestec Ltd., Vevey (Switzerland)

    2001-11-01

    The freeze store of the Nestle company were converted from CFC refrigerants to natural refrigerants, i.e. NH{sub 3} and CO{sub 2}. [German] Der Ausstieg aus den sogennanten Sicherheitskaeltemitteln aufgrund ihres Ozongefaehrdungs- bzw. Treibhauspotentials stellt viele Grosskaelteabnehmer vor die Frage der Alternative. Hiervon betroffen ist auch der weltweit taetige Nestle-Konzern, denn zahlreiche Prozesse sind auf die Kaeltetechnik angewiesen. Auf der Suche nach technischen Loesungen hat Nestle einen eigenen Kurs eingeschlagen, indem neben dem Kaeltemittel NH{sub 3} auch CO{sub 2} als Kaeltetraeger eingesetzt wird. Dies mit vielversprechenden Ergebnissen, die auch Argumente fuer den Einsatz von NH{sub 3}/CO{sub 2} in anderen Bereichen der Kaeltetechnik liefern. (orig.)

  8. Interactions of methylamine and ammonia with atmospheric nucleation precursor H{sub 2}SO{sub 4} and common organic acids: Thermodynamics and atmospheric implications

    Energy Technology Data Exchange (ETDEWEB)

    Xu, Y.; Jiang, L.; Bai, Z. [State Key Laboratory of Environmental Criteria and Risk Assessment, Chinese Research Academy of Environmental Science, Beijing 100012 (China); Nadykto, A. B., E-mail: anadykto@gmail.com [State Key Laboratory of Environmental Criteria and Risk Assessment, Chinese Research Academy of Environmental Science, Beijing 100012 (China); Department of Applied Mathematics, Moscow State University of Technology “STANKIN”, Vadkovsky per. 1, Moscow 127055 (Russian Federation); Atmospheric Science Research Center, State University of New York at Albany, 251 Fuller Road, Albany, NY 12203 (United States)

    2016-06-08

    Interactions of the two common atmospheric bases, ammonia (NH{sub 3}) and methylamine MA (CH{sub 3}NH{sub 2}), which are considered to be important stabilizers of binary clusters in the Earth’s atmosphere, with H{sub 2}SO{sub 4}, the key atmospheric precursor, and 14 common atmospheric organic acids (COA) (formic (CH{sub 2}O{sub 2}), acetic (C{sub 2}H{sub 4}O{sub 2}), oxalic (C{sub 2}H{sub 2}O{sub 4}), malonic (C{sub 3}H{sub 4}O{sub 4}), succinic (C{sub 4}H{sub 6}O{sub 4}), glutaric acid (C{sub 5}H{sub 8}O{sub 4}), adipic (C{sub 6}H{sub 10}O{sub 4}), benzoic (C{sub 6}H{sub 5}COOH), phenylacetic (C{sub 6}H{sub 5}CH{sub 2}COOH), pyruvic (C{sub 3}H{sub 4}O{sub 3}), maleic acid (C{sub 4}H{sub 4}O{sub 4}), malic (C{sub 4}H{sub 6}O{sub 5}), tartaric (C{sub 4}H{sub 6}O{sub 6}) and pinonic acid (C{sub 10}H{sub 16}O{sub 3})) have been studied using the composite high-accuracy G3MP2 method. The thermodynamic stability of mixed (COA) (H{sub 2}SO{sub 4}), (COA)(B1) and (COA)(B2) dimers and (COA) (H{sub 2}SO{sub 4}) (B1) and (COA) (H{sub 2}SO{sub 4}) (B1) trimers, where B1 and B2 represent methylamine (CH{sub 3}NH{sub 2}) and ammonia (NH{sub 3}), respectively, have been investigated and their impacts on the thermodynamic stability of clusters containing H{sub 2}SO{sub 4} have been analyzed. It has been shown that in many cases the interactions of H{sub 2}SO{sub 4} with COA, ammonia and methylamine lead to the formation of heteromolecular dimers and trimers, which are certainly more stable than (H{sub 2}SO{sub 4}){sub 2} and (H{sub 2}SO{sub 4}){sub 3}. It has also been found that free energies of (COA) (H{sub 2}SO{sub 4})+ CH{sub 3}NH{sub 2}⇔(COA) (H{sub 2}SO{sub 4})(CH{sub 3}NH{sub 2}) reactions exceed 10-15 kcal mol{sup −1}. This is a clear indication that mixed trimers composed of COA, H{sub 2}SO{sub 4} and methylamine are very stable and can thus serve as possible nucleation sites. The present study leads us to conclude that the interactions of COA coexisting with H{sub

  9. Synthesis and crystal structure of triammine pentafluorido tantalum(V) [TaF{sub 5}(NH{sub 3}){sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Baer, Sebastian A.; Kraus, Florian [Department Chemie, Technische Universitaet Muenchen, Lichtenbergstrasse 4, 85747 Garching (Germany); Lozinsek, Matic [Department of Inorganic Chemistry and Technology, Jozef Stefan Institute, Jamova 39, 1000 Ljubljana (Slovenia)

    2013-07-01

    [Sr(HF){sub 3}(TaF{sub 6}){sub 2}] reacts with liquid ammonia under the formation of colorless crystals of triammine pentafluorido tantalum(V) [TaF{sub 5}(NH{sub 3}){sub 3}] (1). The structure was elucidated by low-temperature X-ray structure analysis. Compound 1 crystallizes in the monoclinic space group P2{sub 1}/c with a = 5.1525(6), b = 11.736(1), c = 10.171(1) Aa, β = 94.843(9) , V = 612.8(1) Aa{sup 3} at 123 K with Z = 4. Its structure displays discrete TaF{sub 5}(NH{sub 3}){sub 3} molecules, which are interconnected by N-H..F hydrogen bonds to form a complex three-dimensional network. The title compound is a rare example of a neutral, molecular, eight-coordinate tantalum species. (Copyright copyright 2013 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  10. The energy level alignment at the CH{sub 3}NH{sub 3}PbI{sub 3}/pentacene interface

    Energy Technology Data Exchange (ETDEWEB)

    Ji, Gengwu [Shanghai Synchrotron Radiation Facility, Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201204 (China); University of Chinese Academy of Science, Beijing 100049 (China); Zhao, Bin; Song, Fei [Shanghai Synchrotron Radiation Facility, Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201204 (China); Zheng, Guanhaojie; Zhang, Xiaonan [Shanghai Synchrotron Radiation Facility, Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201204 (China); University of Chinese Academy of Science, Beijing 100049 (China); Shen, Kongchao [Department of Physics, Zhejiang University, Hangzhou 310027 (China); Yang, Yingguo [Shanghai Synchrotron Radiation Facility, Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201204 (China); Chen, Shi, E-mail: ChenShi@ntu.edu.sg [Division of Physics and Applied Physics, School of Physical and Mathematical Sciences, Nanyang Technological University, 21 Nanyang Link, Singapore 637371 (Singapore); Gao, Xingyu, E-mail: gaoxingyu@sinap.ac.cn [Shanghai Synchrotron Radiation Facility, Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201204 (China)

    2017-01-30

    Highlights: • The Energy Level Alignment at the CH{sub 3}NH{sub 3}PbI{sub 3}/Pentacene Interface was resolved experimentally. • The downward band bending and the dipole found at the pentacene side would favorably drive holes away from the interface into pentacene. • A ∼0.7 eV offset between pentacene HOMO and CH{sub 3}NH{sub 3}PbI{sub 3} VBM would be in favor of hole transfer whereas a ∼1.35 eV offset between pentacene LUMO and CH{sub 3}NH{sub 3}PbI{sub 3} CBM should efficiently block the unwanted electron transfer from perovskite to pentacene. • Pentacene could be a viable hole transfer material candidate on perovskite to be explored in perovskite devices. - Abstract: Pentacene thin film on CH{sub 3}NH{sub 3}PbI{sub 3} was studied by in-situ X-ray photoelectron spectroscopy and ultraviolet photoelectron spectroscopy to determine their interfacial energy level alignment. A 0.2 eV downward band bending together with a 0.1 eV interfacial dipole was found at the pentacene side, whereas there was no band bending found at the CH{sub 3}NH{sub 3}PbI{sub 3} side. The offset between CH{sub 3}NH{sub 3}PbI{sub 3} Valance Band Maximum (VBM) and pentacene Highest Occupied Molecular Orbital (HOMO) and that between CH{sub 3}NH{sub 3}PbI{sub 3} Conduction Band Minimum (CBM) and pentacene Lowest Unoccupied Molecular Orbital (LUMO) was determined to be 0.7 and 1.35 eV, respectively. The band alignment at this interface is favor of efficient hole transfer, which suggests pentacene as a viable HTL candidate to be explored in perovskite solar cells.

  11. Improved interface properties of atomic-layer-deposited HfO{sub 2} film on InP using interface sulfur passivation with H{sub 2}S pre-deposition annealing

    Energy Technology Data Exchange (ETDEWEB)

    Jin, Hyun Soo [Department of Materials Science & Engineering, Hanyang University, Ansan 426-791 (Korea, Republic of); Cho, Young Jin [Inorganic Material Lab., Samsung Advanced Institute of Technology, Suwon 443-803 (Korea, Republic of); Department of Materials Science & Engineering and Inter-university Semiconductor Research Center, Seoul National University, Seoul 151-742 (Korea, Republic of); Seok, Tae Jun; Kim, Dae Hyun; Kim, Dae Woong [Department of Materials Science & Engineering, Hanyang University, Ansan 426-791 (Korea, Republic of); Lee, Sang-Moon [Process Development Team, Semiconductor R& D Center, Samsung Electronics Co. Ltd, Hwasung 445-701 (Korea, Republic of); Park, Jong-Bong; Yun, Dong-Jin [Analytical Engineering Group, Platform Technology Lab., Samsung Advanced Institute of Technology, Suwon 443-803 (Korea, Republic of); Kim, Seong Keun [Center for Electronic Materials, Korea Institute of Science and Technology, Seoul 136-791 (Korea, Republic of); Hwang, Cheol Seong, E-mail: cheolsh@snu.ac.kr [Department of Materials Science & Engineering and Inter-university Semiconductor Research Center, Seoul National University, Seoul 151-742 (Korea, Republic of); Park, Tae Joo, E-mail: tjp@hanyang.ac.kr [Department of Materials Science & Engineering, Hanyang University, Ansan 426-791 (Korea, Republic of)

    2015-12-01

    Highlights: • ALD HfO{sub 2} films were grown on InP for III–V compound-semiconductor-based devices. • S passivation was performed with (NH{sub 4}){sub 2}S solution and annealing under a H{sub 2}S atmosphere. • The H{sub 2}S annealing provided similar S profiles at the interface without surface damage. • The H{sub 2}S annealing was more effective to suppress interface state density due to thermal energy. - Abstract: Surface sulfur (S) passivation on InP substrate was performed using a dry process – rapid thermal annealing under H{sub 2}S atmosphere for III–V compound-semiconductor-based devices. The electrical properties of metal-oxide-semiconductor capacitor fabricated with atomic-layer-deposited HfO{sub 2} film as a gate insulator were examined, and were compared with the similar devices with S passivation using a wet process – (NH{sub 4}){sub 2}S solution treatment. The H{sub 2}S annealing provided solid S passivation with the strong resistance against oxidation compared with the (NH{sub 4}){sub 2}S solution treatment, although S profiles at the interface of HfO{sub 2}/InP were similar. The decrease in electrical thickness of the gate insulator by S passivation was similar for both methods. However, the H{sub 2}S annealing was more effective to suppress interface state density near the valence band edge, because thermal energy during the annealing resulted in stronger S bonding and InP surface reconstruction. Moreover, the flatband voltage shift by constant voltage stress was lower for the device with H{sub 2}S annealing.

  12. Determination of NH{sub 2} concentration on 3-aminopropyl tri-ethoxy silane layers and cyclopropylamine plasma polymers by liquid-phase derivatization with 5-iodo 2-furaldehyde

    Energy Technology Data Exchange (ETDEWEB)

    Manakhov, Anton, E-mail: ant-manahov@ya.ru [National University of Science and Technology “MISiS”, Leninsky pr. 4, Moscow 119049 (Russian Federation); RG Plasma Technologies, CEITEC—Central European Institute of Technology, Masaryk University, Kotlářská, 2, 61137 Brno (Czech Republic); Čechal, Jan [CEITEC—Central European Institute of Technology, Brno University of Technology, Purkyňova 123, 612 00 Brno (Czech Republic); Institute of Physical Engineering, Brno University of Technology, Technická 2896/2, 616 69 Brno (Czech Republic); Michlíček, Miroslav [RG Plasma Technologies, CEITEC—Central European Institute of Technology, Masaryk University, Kotlářská, 2, 61137 Brno (Czech Republic); Department of Physical Electronics, Faculty of Science, Masaryk University, Kotlářská 2, 61137 Brno (Czech Republic); Shtansky, Dmitry V. [National University of Science and Technology “MISiS”, Leninsky pr. 4, Moscow 119049 (Russian Federation)

    2017-08-31

    Highlights: • A new method for primary amines derivatization is proposed and validated. • The chemical structure of APTES layer is studied. • The derivatization by 5-iodo 2-furaldehyde allowed to avoid side reactions in contrast to 4-trifluoromethyl benzaldehyde derivatization. - Abstract: The quantification of concentration of primary amines, e.g. in plasma polymerized layers is a very important task for surface analysis. However, the commonly used procedure, such as gas phase derivatization with benzaldehydes, shows several drawbacks, the most important of which are the side reaction effects. In the present study we propose and validate a liquid phase derivatization using 5-iodo 2-furaldehyde (IFA). It was demonstrated that the content of NH{sub 2} groups can be determined from the atomic concentrations measured by X-ray photoelectron spectroscopy (XPS), in particular from the ratio of I 3d and N 1s peak intensities. First, we demonstrate the method on a prototypical system such as 3-aminopropyl tri-ethoxy silane (APTES) layer. Here the XPS analysis carried out after reaction of APTES layer with IFA gives the fraction of primary amines (NH{sub 2}/N) of 38.3 ± 7.9%. Comparing this value with that obtained by N 1s curve fitting of APTES layer giving 40.9 ± 9.5% of amine groups, it can be concluded that all primary amines were derivatized by reaction with IFA. The second system to demonstrate the method comprises cyclopropylamine (CPA) plasma polymers that were free from conjugated imines. In this case the method gives the NH{sub 2} fraction ∼8.5%. This value is closely matching the NH{sub 2}/N ratio estimated by 4-trifluoromethyl benzaldehyde (TFBA) derivatization. The reaction of IFA with CPA plasma polymer exhibiting high density of conjugated imines revealed the NH{sub 2}/N fraction of ∼10.8%. This value was significantly lower compared to 17.3% estimated by TFBA derivatization. As the overestimated density of primary amines measured by TFBA

  13. Kinetics of selected elementary reactions of NH(a{sup 1}{delta}) or ND(a{sup {delta}}), NH(X{sup 3}{sigma}{sup -}) or ND(X{sup 3}{sigma}{sup -}) and NH{sub 2}(X), NHD(X), NH{sub 2}(X) radicals; Untersuchung der Kinetik ausgewaehlter Elementarreaktionen von NH(a{sup 1}{delta})- bzw. ND(a{sup 1}{delta})-, NH(X{sup 3}{sigma}{sup -})- bzw. ND(X{sup 3}{sigma}{sup -})- und NH{sub 2}(X)-, NHD(X)-, ND{sub 2}(X)-Radikalen

    Energy Technology Data Exchange (ETDEWEB)

    Adam, L.

    2002-02-01

    The elementary reactions of the NH and ND radicals in the ground state and the first excited state with H({sup 2}S) atoms and with molecules containing hydrogen and fluorine element bonds were investigated in the gaseous phase at a pressure of p = 7-80 bar. The elementary reactions of the NH{sub 2}, NHD and ND{sub 2} radicals in the ground state with hydrogen halides in the gaseous phase were investigated as well. [German] Die Elementarreaktionen des NH- bzw. ND-Radikals im Elektronengrundzustand und im ersten elektronisch angeregten Zustand mit H({sup 2}S)-Atomen und mit Molekuelen, die Wasserstoff- und Fluor-Elementbindungen besitzen, wurden in der Gasphase bei einem Druck von p = 7 - 80 mbar untersucht. Weiterhin wurden die Elementarreaktionen der NH{sub 2}-, NHD- bzw. ND{sub 2}-Radikale im Elektronengrundzustand mit Halogenwasserstoffen in der Gasphase untersucht. (orig.)

  14. Studies on SO/sub 2/, NO/sub 2/ and NH/sub 3/: effect on ciliary activity in rabbit trachea of single in vitro exposure and resorption in rabbit nasal cavity

    Energy Technology Data Exchange (ETDEWEB)

    Dalhamm, T; Sjoeholm, J

    1963-01-01

    Absorption in nasal cavity was tested by drawing gas through tracheal cannula at 1 liter/min for 45 min (...simple and is not intended to give accurate quantitative results.). Both SO/sub 2/ and NH/sub 3/ were strongly absorbed, even at high concentrations, whereas NO/sub 2/ was not. Required concentration to arrest ciliary activity after 5 min was 500 to 1000 mg/liter for NH/sub 3/, 150 to 200 for NO/sub 2/, and 20 to 30 for SO/sub 2/. Some evidence of dose-time-effect for this action was observed.

  15. Structural phase transition causing anomalous photoluminescence behavior in perovskite (C{sub 6}H{sub 11}NH{sub 3}){sub 2}[PbI{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Yangui, A. [Groupe d’Etudes de la Matière Condensée, UMR CNRS 8653-Université de Versailles Saint Quentin En Yvelines, 45 Avenue des Etats-Unis, 78035 Versailles (France); Laboratoire de Physique Appliquée, Faculté des Sciences de Sfax, Route de Soukra km 3.5 BP 1171, 3018 Sfax (Tunisia); Pillet, S. [Laboratoire de Cristallographie, Résonance Magnétique et Modélisations, UMR-CNRS 7036, Institut Jean Barriol, Université de Lorraine, BP 239, 54506 Vandoeuvre-lès-Nancy (France); Mlayah, A. [Centre d’Elaboration de Matériaux et d’Etudes Structurales (CEMES), CNRS UPR 8011-Université de Toulouse, 29 rue Jeanne Marvig 31055, Toulouse, Cedex 4 (France); Lusson, A.; Bouchez, G.; Boukheddaden, K., E-mail: Younes.abid@fss.rnu.tn, E-mail: kbo@physique.uvsq.fr [Groupe d’Etudes de la Matière Condensée, UMR CNRS 8653-Université de Versailles Saint Quentin En Yvelines, 45 Avenue des Etats-Unis, 78035 Versailles (France); Triki, S. [Laboratoire de Chimie, Electrochimie Moléculaires, Chimie Analytique, UMR CNRS 6521-Université de Bretagne Occidentale, BP 809, 29285 Brest (France); Abid, Y., E-mail: Younes.abid@fss.rnu.tn, E-mail: kbo@physique.uvsq.fr [Laboratoire de Physique Appliquée, Faculté des Sciences de Sfax, Route de Soukra km 3.5 BP 1171, 3018 Sfax (Tunisia)

    2015-12-14

    Optical and structural properties of the organic-inorganic hybrid perovskite-type (C{sub 6}H{sub 11}NH{sub 3}){sub 2}[PbI{sub 4}] (abbreviated as C{sub 6}PbI{sub 4}) were investigated using optical absorption, photoluminescence (PL), and x-ray diffraction measurements. Room temperature, optical absorption measurements, performed on spin-coated films of C{sub 6}PbI{sub 4}, revealed two absorption bands at 2.44 and 3.21 eV. Upon 325 nm (3.815 eV) laser irradiation, strong green PL emission peaks were observed at 2.41 eV (P1) and 2.24 eV (P2) and assigned to free and localized excitons, respectively. The exciton binding energy was estimated at 356 meV. At low temperature, two additional emission bands were detected at 2.366 eV (P3) and a large band (LB) at 1.97 eV. The former appeared only below 40 K and the latter emerged below 130 K. The thermal dependence of the PL spectra revealed an abnormal behavior accompanied by singularities in the peak positions and intensities at 40 and 130 K. X-ray diffraction studies performed on powder and single crystals as a function of temperature evidenced significant changes of the interlayer spacing at 50 K and ∼138 K. Around 138 K, a commensurate to incommensurate structural phase transition occurred on cooling. It involves a symmetry breaking leading to a distortion of the PbI{sub 6} octahedron. The resulting incommensurate spatial modulation of the Pb–I distances (and Pb–I–Pb angles) causes a spatial modulation of the band gap, which is at the origin of the emergence of the LB below ∼130 K and the anomalous behavior of the position of P1 below 130 K. The change of the interlayer spacing in the 40-50 K range may in turn be related to the significant decrease of the intensity of P2 and the maximum emission of the LB. These results underline the intricate character of the structural and the PL properties of the hybrid perovskites; understanding such properties should benefit to the design of optoelectronic devices with

  16. Two-center three-electron bonding in ClNH{sub 3} revealed via helium droplet infrared laser Stark spectroscopy: Entrance channel complex along the Cl + NH{sub 3} → ClNH{sub 2} + H reaction

    Energy Technology Data Exchange (ETDEWEB)

    Moradi, Christopher P.; Douberly, Gary E., E-mail: douberly@uga.edu [Department of Chemistry, University of Georgia, Athens, Georgia 30602-2556 (United States); Xie, Changjian; Guo, Hua [Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131 (United States); Kaufmann, Matin [Department of Physical Chemistry II, Ruhr-University Bochum, D-44801 Bochum (Germany)

    2016-04-28

    Pyrolytic dissociation of Cl{sub 2} is employed to dope helium droplets with single Cl atoms. Sequential addition of NH{sub 3} to Cl-doped droplets leads to the formation of a complex residing in the entry valley to the substitution reaction Cl + NH{sub 3} → ClNH{sub 2} + H. Infrared Stark spectroscopy in the NH stretching region reveals symmetric and antisymmetric vibrations of a C{sub 3v} symmetric top. Frequency shifts from NH{sub 3} and dipole moment measurements are consistent with a ClNH{sub 3} complex containing a relatively strong two-center three-electron (2c–3e) bond. The nature of the 2c–3e bonding in ClNH{sub 3} is explored computationally and found to be consistent with the complexation-induced blue shifts observed experimentally. Computations of interconversion pathways reveal nearly barrierless routes to the formation of this complex, consistent with the absence in experimental spectra of two other complexes, NH{sub 3}Cl and Cl–HNH{sub 2}, which are predicted in the entry valley to the hydrogen abstraction reaction Cl + NH{sub 3} → HCl + NH{sub 2}.

  17. Effect of different MnO{sub 2} precursors on the electrochemical properties of spinel LiNi{sub 0.5}Mn{sub 1.5}O{sub 4} cathode active materials for high-voltage lithium ion batteries

    Energy Technology Data Exchange (ETDEWEB)

    Ma, Ye, E-mail: mayetju@tju.edu.cn [Department of Applied Chemistry, School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072 (China); Collaborative Innovation Center of Chemical Science and Engineering, Tianjin (China); Tang, Haoqing [Department of Applied Chemistry, School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072 (China); Tang, Zhiyuan, E-mail: zytang46@163.com [Department of Applied Chemistry, School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072 (China); Collaborative Innovation Center of Chemical Science and Engineering, Tianjin (China); Mao, Wenfeng [Department of Applied Chemistry, School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072 (China); Zhang, Xinhe [McNair Technology Company Limited, Dongguan, Guangdong 523700 (China)

    2016-11-15

    Highlights: • Synthesis of spinel LNMO via a facile template method. • The specific morphology of LNMO is closely related to that of MnO{sub 2} precursor. • LNMO using NH{sub 4}HCO{sub 3} as precipitant exhibits superior electrochemical performance. - Abstract: LiNi{sub 0.5}Mn{sub 1.5}O{sub 4} (LNMO) cathode materials with different morphologies are prepared via a facile template method using various MnO{sub 2} precursors. The structures, morphologies and electrochemical properties of the as-prepared LiNi{sub 0.5}Mn{sub 1.5}O{sub 4} samples are tested by various physical and electrochemical methods. The results of characterization show that the spinel LNMO cathode materials have good crystal structure and the MnO{sub 2} precursors have no effect on the final products. Moreover, the specific morphology of LNMO is closely related to that of MnO{sub 2} precursor, and further influence the electrochemical performance. In addition, the LNMO sample using NH{sub 4}HCO{sub 3} as precipitant exhibits excellent rate capability and cyclic stability in all as-prepared samples. Cycled at 0.5 and 1 C, the discharge capacities of LNMO cathode active particles using NH{sub 4}HCO{sub 3} as precipitant are 110.6 and 102.2 after 200 charge–discharge cycles, respectively, which are the largest compared with the LNMO using (NH{sub 4}){sub 2}S{sub 2}O{sub 8} and KMnO{sub 4} as oxidants.

  18. Fabrication of Cu{sub 2}ZnSn(S{sub x}Se{sub 1−x}){sub 4} solar cells by ethanol-ammonium solution process

    Energy Technology Data Exchange (ETDEWEB)

    Xue, Cong; Li, Jianmin; Wang, Yaguang; Jiang, Guoshun; Weifeng, Liu, E-mail: liuwf@ustc.edu.cn; Zhu, Changfei, E-mail: cfzhu@ustc.edu.cn

    2016-10-15

    Highlights: • The CBD precipitates were utilized to fabricate the CZTS/CZTSSe solar cells. • A solvent mixture of ethanol and ammonium hydroxide was used to form SnS-Cu2O-ZnS slurry. • Formation of CZTS/CZTSSe with good crystalline quality confirmed by XRD and Raman spectra. • CZTS and CZTSSe thin film solar cells obtained the best PCE of 1.99% and 2.95%, respectively. - Abstract: In this paper, Cu{sub 2}ZnSn(S{sub x}Se{sub 1−x}){sub 4} precursor films were produced by doctor blade process from SnS-Cu{sub 2}O-ZnS slurry. To prepare the slurry, SnS, ZnS and Cu{sub 2}O precipitates, which are outgrowths of stacked layer ZnS/Cu/SnS by CBD (chemical bath deposition)-annealing route, were dissolved in the mixture solvent of ethanol and NH{sub 3}·H{sub 2}O. Synthesized precursor films were then annealed at different conditions. The post-annealed films were characterized by means of scanning electron microscopy (SEM), X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), Raman measurements and UV–vis–NIR spectroscopy. SEM studies reveal that the rough and relatively compact absorber thin films are obtained via the sulfidation and sulfidation-selenization processes. X-ray diffraction and Raman spectrum results verify that the obtained films are composed of Cu{sub 2}ZnSnS{sub 4} and Cu{sub 2}ZnSnSe{sub 4} phases, which have high absorbance in visible range and direct band gap energy of 1.01–1.47 eV. The best devices yield total area power conversion efficiency of 1.99% and 2.95% corresponding to Cu{sub 2}ZnSnS{sub 4} and Cu{sub 2}ZnSn(S{sub x}Se{sub 1−x}){sub 4} thin film solar cells under AM1.5 illumination without any anti-reflection layer.

  19. Observation of lower defect density in CH{sub 3}NH{sub 3}Pb(I,Cl){sub 3} solar cells by admittance spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Jiang, Minlin; Lan, Fei; Tao, Quan; Li, Guangyong, E-mail: gaod@pitt.edu, E-mail: gul6@pitt.edu [Department of Electrical and Computer Engineering, University of Pittsburgh, Pittsburgh, Pennsylvania 15260 (United States); Zhao, Bingxin [Department of Chemical and Petroleum Engineering, University of Pittsburgh, Pittsburgh, Pennsylvania 15260 (United States); Key Laboratory of Advanced Functional Materials, College of Materials Science and Engineering, Beijing University of Technology, Beijing 100124 (China); Wu, Jiamin; Gao, Di, E-mail: gaod@pitt.edu, E-mail: gul6@pitt.edu [Department of Chemical and Petroleum Engineering, University of Pittsburgh, Pittsburgh, Pennsylvania 15260 (United States)

    2016-06-13

    The introduction of Cl into CH{sub 3}NH{sub 3}PbI{sub 3} precursors is reported to enhance the performance of CH{sub 3}NH{sub 3}PbI{sub 3} solar cell, which is attributed to the significantly increased diffusion lengths of carriers in CH{sub 3}NH{sub 3}Pb(I,Cl){sub 3} solar cell. It has been assumed but never experimentally approved that the defect density in CH{sub 3}NH{sub 3}Pb(I,Cl){sub 3} solar cell should be reduced according to the higher carrier lifetime observed from photoluminescence (PL) measurement. We have fabricated CH{sub 3}NH{sub 3}Pb(I,Cl){sub 3} solar cell by adding a small amount of Cl source into CH{sub 3}NH{sub 3}PbI{sub 3} precursor. The performance of CH{sub 3}NH{sub 3}Pb(I,Cl){sub 3} solar cell is significantly improved from 15.39% to 18.60%. Results from scanning electron microscopy and X-ray diffraction indicate that the morphologies and crystal structures of CH{sub 3}NH{sub 3}PbI{sub 3} and CH{sub 3}NH{sub 3}Pb(I,Cl){sub 3} thin films remain unchanged. Open circuit voltage decay and admittance spectroscopy characterization jointly approve that Cl plays an extremely important role in suppressing the formation of defects in perovskite solar cells.

  20. Production Test IP-601-D: Evaluation of crud-forming characteristics of KER loop coolant containing NH{sub 4}OH for pH control

    Energy Technology Data Exchange (ETDEWEB)

    Neidner, R.

    1963-08-06

    The objective of production test detailed in this report was to characterize the effects of NH{sub 4}OH as a pH control agent in a recirculating, high temperature and pressure water system having NPR characteristics. Of particular interest is the crud forming and decomposition characteristics of NH{sub 4}OH at potential NPR conditions.

  1. Fluorescence Quenching of Dendrimer-Encapsulated CdS Quantum Dots for the Detection of H{sub 2}O{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Lim, Hyojung; Kim, Hai Dong; Kim, Joohoon [Kyung Hee Un iversity, Seoul (Korea, Republic of)

    2016-02-15

    Hydrogen peroxide (H{sub 2}O{sub 2}) exists in natural environments as a byproduct of various enzymatic and photochemical reactions. Various approaches have been reported for the synthesis of cadmium sulfide (CdS) QDs using dendrimers, which can be categorized mainly into two general approaches. The first approach utilizes dendrimers as capping agents, resulting in the formation of agglomerates of spatially segregated QDs stabilized by multiple dendrimers. We have described the synthesis and characterization of the CdS QDs using G6-NH{sub 2} dendrimers. By controlling the molar ratios (n = Cd2+/G6-NH{sub 2}) between the Cd{sup 2+} ions and G6-NH{sub 2} dendrimers, we synthesized a set of CdS QDs with different structural and optical properties. Importantly, the synthesized CdS QDs exhibited H{sub 2}O{sub 2}-sensitive fluorescence, which can be utilized for the detection of H{sub 2}O{sub 2}. Especially, the CdS QDs with n = 64 displayed a Stern–Volmer relationship between the fluorescence of the CdS QDs and the concentration of H{sub 2}O{sub 2}, as well as the strongest fluorescence among the set of the synthesized CdS QDs. Since core-shell structures of QDs often result in enhanced stability and quantum efficiency of the QDs, we are currently working on core-shell structured QDs prepared using dendrimers to improve their stability and quantum yield compared to the CdS QDs reported in the present study.

  2. Potential NH{sub 4}{sup +} and NO{sub 3}{sup -} uptake on various Sphagnum species

    Energy Technology Data Exchange (ETDEWEB)

    Jauhiainen, J [Joensuu Univ. (Finland). Dept. of Biology; Wallen, B; Malmer, N [Lund Univ. (Sweden). Dept. of Plant Ecology

    1997-12-31

    The objective of this research is to test differences in NH{sub 4}{sup +} and NO{sub 3}{sup -} uptake on various Sphagnum species under laboratory conditions. The studied species represent two gradients: the minerotrophy-ombrotrophy (mire margin - mire expanse) gradient, and the hummock-hollow gradient. There are distinct differences in the uptake rate between various Sphagnum species and these differences seem to be due to both structural and environmental factors: (1) on individual basis the highest uptake rate is in species with large capitulum and high number of ion exchange sites i.e. lawn species, (2) on dry mass basis the most effective species are the hummock species though they have a low DM, (3) from the ecosystem point of view, hummock species with high number of shoots per unit area and high uptake rate on dry mass basis, are the most effective species in filtering available nitrogen. (1 ref.)

  3. Potential NH{sub 4}{sup +} and NO{sub 3}{sup -} uptake on various Sphagnum species

    Energy Technology Data Exchange (ETDEWEB)

    Jauhiainen, J. [Joensuu Univ. (Finland). Dept. of Biology; Wallen, B.; Malmer, N. [Lund Univ. (Sweden). Dept. of Plant Ecology

    1996-12-31

    The objective of this research is to test differences in NH{sub 4}{sup +} and NO{sub 3}{sup -} uptake on various Sphagnum species under laboratory conditions. The studied species represent two gradients: the minerotrophy-ombrotrophy (mire margin - mire expanse) gradient, and the hummock-hollow gradient. There are distinct differences in the uptake rate between various Sphagnum species and these differences seem to be due to both structural and environmental factors: (1) on individual basis the highest uptake rate is in species with large capitulum and high number of ion exchange sites i.e. lawn species, (2) on dry mass basis the most effective species are the hummock species though they have a low DM, (3) from the ecosystem point of view, hummock species with high number of shoots per unit area and high uptake rate on dry mass basis, are the most effective species in filtering available nitrogen. (1 ref.)

  4. Catalytic N<sub>2sub>O decomposition and reduction by NH>3sub> over Fe/Beta and Fe/SSZ-13 catalysts

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Aiyong; Wang, Yilin; Walter, Eric D.; Kukkadapu, Ravi K.; Guo, Yanglong; Lu, Guanzhong; Weber, Robert S.; Wang, Yong; Peden, Charles H. F.; Gao, Feng

    2018-02-01

    Fe/zeolites are important N<sub>2sub>O abatement catalysts, efficient in direct N<sub>2sub>O decomposition and (selective) catalytic N<sub>2sub>O reduction. In this study, Fe/Beta and Fe/SSZ-13 were synthesized via solution ion-exchange and used to catalyze these two reactions. Nature of the Fe species was probed with UV-vis, Mössbauer and EPR spectroscopies and H2-TPR. The characterizations collectively indicate that isolated and dinuclear Fe sites dominate in Fe/SSZ-13, whereas Fe/Beta contains higher concentrations of oligomeric Fe<sub>xOy> species. H<sub>2sub>-TPR results suggest that Fe-O interactions are weaker in Fe/SSZ-13, as evidenced by the lower reduction temperatures and higher extents of autoreduction during high-temperature pretreatments in inert gas. Kinetic measurements show that Fe/SSZ-13 has higher activity in catalytic N<sub>2sub>O decomposition, thus demonstrating a positive correlation between activity and Fe-O binding, consistent with O<sub>2sub> desorption being rate-limiting for this reaction. However, Fe/Beta was found to be more active in catalyzing N<sub>2sub>O reduction by NH>3sub>. This indicates that larger active ensembles (i.e., oligomers) are more active for this reaction, consistent with the fact that both N<sub>2sub>O and NH>3sub> need to be activated in this case. The authors from PNNL gratefully acknowledge the US Department of Energy (DOE), Energy Efficiency and Renewable Energy, Vehicle Technologies Office for the support of this work. The research described in this paper was performed in the Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility sponsored by the DOE’s Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory (PNNL). PNNL is operated for the US DOE by Battelle. Aiyong Wang gratefully acknowledges the China Scholarship Council for the Joint-Training Scholarship Program with the Pacific

  5. Selective catalytic reduction of NOx and N{sub 2}O by NH{sub 3} over Fe-FER; Developpement d'un traitement catalytique combine des NOx et de N{sub 2}O par NH{sub 3} sur Fe-Fer

    Energy Technology Data Exchange (ETDEWEB)

    Kieger, St. [Grande Paroisse, 76 - Grand-Quevilly (France); Navascues, L.; Gry, Ph. [Grande Paroisse, 92 - Paris la Defense (France)

    2001-07-01

    The emission of nitrogen oxides from anthropogenic activities is a major environmental issue. N{sub 2}O is taking part to the global warming and depletion of the stratospheric ozone layer, and NOx to acid rains. At the Kyoto Conference in 1997, the European Union committed itself to reduce by 8% the release of greenhouse gases at the horizon 2010. The selective catalytic reduction (SCR) of NOx by NH{sub 3} is nowadays the main control technology for the emissions from nitric acid plant. Therefore, Grande Paroisse and IRMA have developed a new catalyst (Fe-FER) for the SCR of N{sub 2}O by NH{sub 3}. The catalyst was evaluated in a pilot plant and in the same operating conditions than a DeNOx catalyst. At a space velocity of 9000 to 12000 h{sup -1}, a decomposition of 50% of N{sub 2}O was achieved at 440 deg C. Moreover for the same decomposition level, the temperature could be shifted to 390 deg C by adding ammonia, and the complete reduction of NOx was also observed. This new catalyst is rather bi-functional. Also after months of using, the catalyst did not show major loss of activity nor mechanical strength. (authors)

  6. Results from trialling aqueous NH{sub 3} based post combustion capture in a pilot plant at Munmorah power station. Desorption

    Energy Technology Data Exchange (ETDEWEB)

    Yu, Hai; Morgan, Scott; Allport, Andrew; Cottrell, Aaron; Do, Thong; McGregor, James; Wardhaugh, Leigh; Feron, Paul [CSIRO Energy Centre, Mayfield West, NSW (Australia)

    2013-07-01

    Australia's Commonwealth Scientific and Industrial Research Organization (CSIRO) and Delta Electricity have tested an aqueous ammonia based post combustion capture (PCC) process in a pilot plant at Munmorah black coal fired power station. This paper presents and discusses the experimental results obtained and primarily focuses on the desorption section. A high purity of CO{sub 2} product was obtained at the stripper gas outlet with the CO{sub 2} volumetric concentration generally between 99-100% and the remainder being water and NH{sub 3}. An increase in stripper pressure/temperature can lead to a decrease in NH{sub 3} concentration in the CO{sub 2} product. The NH{sub 3} concentration can be controlled within 200 ppm without wash at a stripper pressure of 850 kPa (the maximum pressure tested) at a stripper gas outlet temperatures of 20-25 C. The solid precipitation occurred in the stripper condenser and reflux lines. Due to the low ammonia content in the solution, CO{sub 2} content in the solution was low and generally more than 50% of regeneration energy was used to heat up the solvent under the pilot plant conditions. The lowest regeneration energy obtained from the pilot plant trials is 4-4.2 MJ/kg CO{sub 2} captured. The effect of various parameters including solvent flow-rate and stripper temperature/pressure in the solvent on the regeneration energy was investigated.

  7. A [Mo{sub 2}O{sub 2}S{sub 2}]-based ring system incorporating tartrate as the bridging ligand. Synthesis, structure and catalytic activity of Cs{sub 4}[Mo{sub 2}O{sub 2}(μ-S){sub 2}]{sub 2}(μ{sub 4}-tart){sub 2} (tart=[C{sub 4}H{sub 2}O{sub 6}]{sup 4-})

    Energy Technology Data Exchange (ETDEWEB)

    Qian, Ting-Ting; Cui, Yu-Jie; Xin, Zhifeng; Jia, Ai-Quan; Zhang, Qian-Feng [Anhui Univ. of Technology, Anhui (China). Inst. of Molecular Engineering and Applied Chemistry and Anhui Province Key Lab. of Metallurgy Engineering and Resources Recycling

    2017-08-01

    Treatment of [Mo{sub 2}S{sub 2}O{sub 2}(H{sub 2}O){sub 6}]{sup 2+} with racemic tartaric acid (tartH{sub 4}) in the presence of sodium hydroxide and cesium chloride in aqueous solution led to the isolation of a new tetra-molybdenum ring cluster Cs{sub 4}[Mo{sub 2}O{sub 2}(μ-S){sub 2}]{sub 2}(μ{sub 4}-tart){sub 2}. The cyclic cluster polyanion consists of two dinuclear [Mo{sub 2}O{sub 2}(μ-S){sub 2}]{sup 2+} moieties and two bridging tart{sup 4-} ligands. The cyclic polyoxothiomolybdate cluster, supported on the mesoporous silica SBA-15, was tested for heterogenerous catalysis in thiophene hydrodesulfurization.

  8. Quaternary (FeIn{sub 2}S{sub 4}){sub x}(MnIn{sub 2}S{sub 4}){sub 1-x} alloys and photosensitive structures on their basis

    Energy Technology Data Exchange (ETDEWEB)

    Bodnar, I. V. [Belarusian State University of Informatics and Radioelectronics (Belarus); Rud, V. Yu., E-mail: rudvas.spb@gmail.com [St. Petersburg State Polytechnical University (Russian Federation); Rud, Yu. V. [Russian Academy of Sciences, Ioffe Physical Technical Institute (Russian Federation); Lozhkin, D. V. [Belarusian State University of Informatics and Radioelectronics (Belarus)

    2011-07-15

    Using directional crystallization of the melt of the (FeIn{sub 2}S{sub 4}){sub x}(MnIn{sub 2}S{sub 4}){sub 1-x} alloy, homogeneous crystals of a similar atomic composition are grown over the entire range of compositions 1 {>=} x {>=} 0. It is established that the crystals of the continuous series of quaternary alloys in the range x = 0-1 crystallize in the spinel structure and lattice parameter a linearly depends on x. It is established that it is possible to obtain In(Al)/(FeIn{sub 2}S{sub 4}){sub x}(MnIn{sub 2}S{sub 4}){sub 1-x} photosensitive structures. Room-temperature spectra of relative quantum efficiency of photoconversion of the In(Al)/(FeIn{sub 2}S{sub 4}){sub x}(MnIn{sub 2}S{sub 4}){sub 1-x} structures fabricated for the first time are obtained. From the analysis of these spectra, activation energies of direct and indirect band-to-band transitions for the crystals of the (FeIn{sub 2}S{sub 4}){sub x}(MnIn{sub 2}S{sub 4}){sub 1-x} alloys are determined and the dependence of these parameters on the composition of the position-disordered phases of mentioned alloys is discussed. It is concluded that the crystals of the (FeIn{sub 2}S{sub 4}){sub x}(MnIn{sub 2}S{sub 4}){sub 1-x} alloys can be used in broadband photoconverters of optical radiation.

  9. Summer fluxes of atmospheric greenhouse gases N{sub 2}O, CH{sub 4} and CO{sub 2} from mangrove soil in South China

    Energy Technology Data Exchange (ETDEWEB)

    Chen, G.C. [Department of Biology and Chemistry, City University of Hong Kong, Hong Kong SAR (China); Tam, N.F.Y., E-mail: bhntam@cityu.edu.hk [Department of Biology and Chemistry, City University of Hong Kong, Hong Kong SAR (China); Ye, Y. [State Key Laboratory of Marine Environmental Science, Xiamen University, Xiamen, Fujian (China)

    2010-06-01

    The atmospheric fluxes of N{sub 2}O, CH{sub 4} and CO{sub 2} from the soil in four mangrove swamps in Shenzhen and Hong Kong, South China were investigated in the summer of 2008. The fluxes ranged from 0.14 to 23.83 {mu}mol m{sup -2} h{sup -1}, 11.9 to 5168.6 {mu}mol m{sup -2} h{sup -1} and 0.69 to 20.56 mmol m{sup -2} h{sup -1} for N{sub 2}O, CH{sub 4} and CO{sub 2}, respectively. Futian mangrove swamp in Shenzhen had the highest greenhouse gas fluxes, followed by Mai Po mangrove in Hong Kong. Sha Kong Tsuen and Yung Shue O mangroves in Hong Kong had similar, low fluxes. The differences in both N{sub 2}O and CH{sub 4} fluxes among different tidal positions, the landward, seaward and bare mudflat, in each swamp were insignificant. The N{sub 2}O and CO{sub 2} fluxes were positively correlated with the soil organic carbon, total nitrogen, total phosphate, total iron and NH{sub 4}{sup +}-N contents, as well as the soil porosity. However, only soil NH{sub 4}{sup +}-N concentration had significant effects on CH{sub 4} fluxes.

  10. Role of phase composition for electronic states in CH{sub 3}NH{sub 3}PbI{sub 3} prepared from CH{sub 3}NH{sub 3}I/PbCl{sub 2} solution

    Energy Technology Data Exchange (ETDEWEB)

    Naikaew, Atittaya; Prajongtat, Pongthep [Helmholtz-Center Berlin for Energy and Materials, Institute of Heterogeneous Materials, Hahn-Meitner-Platz 1, D-14109 Berlin (Germany); Department of Materials Science, Faculty of Science, Kasetsart University, Bangkok 10900 (Thailand); Lux-Steiner, Martha Ch.; Dittrich, Thomas, E-mail: dittrich@helmholtz-berlin.de [Helmholtz-Center Berlin for Energy and Materials, Institute of Heterogeneous Materials, Hahn-Meitner-Platz 1, D-14109 Berlin (Germany); Arunchaiya, Marisa [Department of Materials Science, Faculty of Science, Kasetsart University, Bangkok 10900 (Thailand)

    2015-06-08

    Modulated surface photovoltage (SPV) spectra have been correlated with the phase composition in layers of CH{sub 3}NH{sub 3}PbI{sub 3} (MAPbI{sub 3}) prepared from MAI and PbCl{sub 2} and annealed at 100 °C. Depending on the annealing time, different compositions of MAPbI{sub 3}, MAPbCl{sub 3}, MACl, PbI{sub 2}, and an un-identified phase were found. It has been demonstrated that evaporation of MAI and HI is crucial for the development of electronic states in MAPbI{sub 3} and that only the appearance and evolution of the phase PbI{sub 2} has an influence on electronic states in MAPbI{sub 3}. With ongoing annealing, (i) a transition from p- to n-type doping was observed with the appearance of PbI{sub 2}, (ii) shallow acceptor states were distinguished and disappeared in n-type doped MAPbI{sub 3}, and (iii) a minimum of the SPV response related to deep defect states was found at the transition from p- to n-type doping. The results are discussed with respect to the further development of highly efficient and stable MAPbI{sub 3} absorbers for solar cells.

  11. Projection of SO{sub 2}, NO{sub X}, NH{sub 3} and particle emissions - 2010-2030

    Energy Technology Data Exchange (ETDEWEB)

    Nielsen, O -K; Plejdrup, M; Winther, M; Hjorth Mikkelsen, M; Albrektsen, R; Nielsen, M; Fauser, P; Hoffmann, L; Hjelgaard, K; Gyldenkaerne, S

    2012-01-15

    This report contains a description of models and background data for projection of SO{sub 2}, NO{sub x}, NH{sub 3}, NMVOC, TSP, PM{sub 10} and PM{sub 25} for Denmark. The emissions are projected to 2030 using basic scenarios together with the expected results of a few individual policy measures. Official Danish forecasts of activity rates are used in the models for those sectors for which the forecasts are available, i.e. the latest official forecast from the Danish Energy Agency. The emission factors refer either to international guidelines or are country-specific and refer to Danish legislation, Danish research reports or calculations based on emission data from a considerable number of plants. The projection models are based on the same structure and method as the Danish emission inventories in order to ensure consistency. (Author)

  12. Kinetics of gas to particle conversion in the NH/sub 3/-Chl system

    Energy Technology Data Exchange (ETDEWEB)

    Luria, M; Cohen, B

    1980-01-01

    Particle formation in the reaction of NH/sub 3/ and Chl under 1 atm of N/sub 2/ and at 25/sup 0/C was studied in a flow reactor. The critical concentration below which NO particle can be formed was found to be 3.5 x 10/sup +14/ molecule/CM/sup 3/ for (NH/sub 3/)=(HCl). Above this concentration, gas-particle conversion percentage increases rapidly to approach 100%.

  13. Synthesis of Zn{sub 3}(OH){sub 2}V{sub 2}O{sub 7}.nH{sub 2}O hierarchical nanostructures and their photoluminescence properties

    Energy Technology Data Exchange (ETDEWEB)

    Ni Shibing; Zhou Guo; Wang Xinghui; Sun Xiaolei; Yang Feng; Liu Yingqi [Department of Physics, Lanzhou University, Lanzhou 730000 (China); He Deyan, E-mail: hedy@lzu.edu.cn [Department of Physics, Lanzhou University, Lanzhou 730000 (China)

    2010-04-15

    The controlled synthesis of Zn{sub 3}(OH){sub 2}V{sub 2}O{sub 7}.nH{sub 2}O hierarchical structures has been successfully realized in a large scale via a simple hydrothermal method. It was demonstrated that the morphologies of the final products are significantly affected by the quantity of hexamethylenetetramine, reaction temperature and reaction time. Optimum amount of sodium sulfate plays a crucial role in the development of crystallinity of the products. The morphology evolvement and the growth mechanism were discussed, and sulfate induced oriented attachment and temperature facilitated Ostwald ripening process were proposed for the possible formation mechanism. The structure and morphology of those products were characterized by X-ray diffraction (XRD), Raman spectrum, field-emission scanning electron microscopy (FE-SEM) equipped with energy dispersion spectrum (EDS). Furthermore, the photoluminescence properties of those products were researched. Excellent visible light emission ranging from 400 to 700 nm was exhibited via room temperature photoluminescence (PL) measurement.

  14. Pyrolysis synthesis of Zn{sub 2}SiO{sub 4}:Mn{sup 2+} phosphors – effect of fuel, flux and co-dopants

    Energy Technology Data Exchange (ETDEWEB)

    Sivakumar, V.; Lakshmanan, Arunachalam, E-mail: arunachalamlakshmanan@yahoo.com

    2014-01-15

    Green emitting α-Zn{sub 2}SiO{sub 4}:Mn{sup 2+} phosphors were made by pyrolysis route at 600 °C followed by sintering at a moderate temperature of 1000 °C for 1 h duration. The effects of different fuels (urea, citric acid, polyethylene glycol and glycine), flux materials (H{sub 3}BO{sub 3}, NH{sub 4}Cl, NH{sub 4}F, NH{sub 4}Br, BaCl{sub 2}, BaBr{sub 2}, CaF{sub 2} and BaF{sub 2}), divalant co-dopants (Ca{sup 2+}, Ba{sup 2+}, Mg{sup 2+} and Sr{sup 2+}), trivalent co-dopants (Al{sup 3+}, Y{sup 3+} and Gd{sup 3+}) and sintering temperature (800–1000 °C) on the photoluminescence (PL) efficiency of Zn{sub 2}SiO{sub 4}:Mn{sup 2+} were studied. Among the fuels, urea and among the flux, H{sub 3}BO{sub 3} gave a maximum broad band green PL emission peak at 525 nm on excitation at 254 nm. Divalent co-dopants improved the PL intensity much more than the trivalent co-dopants used. Highest PL efficiency was observed with Sr{sup 2+} co-doped Zn{sub 2}SiO{sub 4}:Mn{sup 2+} sintered at 1000 °C in reducing atmosphere which was 20% higher than that of the commercial Zn{sub 2}SiO{sub 4}:Mn{sup 2+}. The formation of a single crystalline phase of willemite structure in the α-Zn{sub 2}SiO{sub 4}:Mn{sup 2+} samples synthesized was confirmed by powder XRD measurements. -- Highlights: • Zn{sub 2}SiO{sub 4}:Mn{sup 2+} green phosphors were made by pyrolysis route. • Effect of fuel, flux and co dopant on PL intensity. • Enhancement in luminescence with divalent co-dopants, notably Sr. • PL efficiency 20% higher than that of the commercial phosphor. • XRD confirm single phase willemite structure of Zn{sub 2}SiO{sub 4}:Mn{sup 2+}.

  15. NQR and X-ray crystal structure studies of cadmium halide complexes: [C(NH{sub 2}){sub 3}]CdI{sub 3} and [4-ClC{sub 6}H{sub 5}NH{sub 3}]{sub 3}CdBr{sub 5}

    Energy Technology Data Exchange (ETDEWEB)

    Gesing, Thorsten M.; Lork, Enno [Bremen Univ. (Germany). MAPEX Center for Material and Processes; Terao, Hiromitsu [Tokushima Univ. (Japan). Faculty of Integrated Arts and Sciences; Ishihara, Hideta [Saga Univ. (Japan). Faculty of Culture and Education

    2016-05-01

    The crystal structures of [C(NH{sub 2}){sub 3}]CdI{sub 3} (1) and [4-ClC{sub 6}H{sub 5}NH{sub 3}]{sub 3}CdBr{sub 5} (2) have been determined at 100 K: monoclinic, Cc, a = 828.75(3) pm, b = 1615.31(5) pm, c = 810.64(3) pm, and β = 106.5820(10) for 1; monoclinic, P2{sub 1}/c, a = 1486.93(5) pm, b = 794.31(3) pm, c = 2290.59(7) pm, and β = 99.6830(10) for 2. The structure of 1 has an infinite chain of anions consisting of [CdI{sub 4}] tetrahedra sharing two corners. The structure of 2 has an infinite chain of anions consisting of [CdBr{sub 6}] octahedra sharing two corners in cis positions. In both structures, isolated cations are connected to the anion chains through weak hydrogen bonds Cd-X..H to result in three-dimensional network structures. In accordance with the crystal structures, three {sup 127}I (m = ±1/2 <-> m = ±3/2), five {sup 81}Br, and three {sup 35}Cl nuclear quadrupole resonance (NQR) lines were observed for 1 and 2. The NQR spectra reflect the anion chain structures and their weak hydrogen bonds. The MO calculations of the models [Cd{sub 5}I{sub 16}]{sup 6-} for 1 and [Cd{sub 3}Br{sub 16}]{sup 10-} for 2 estimate only about half the values for the NQR frequencies but give accurate electric field gradient directions.

  16. The borosulfates K{sub 4}[BS{sub 4}O{sub 15}(OH)], Ba[B{sub 2}S{sub 3}O{sub 13}], and Gd{sub 2}[B{sub 2}S{sub 6}O{sub 24}

    Energy Technology Data Exchange (ETDEWEB)

    Gross, Peter; Kirchhain, Arno; Hoeppe, Henning A. [Universitaet Augsburg, Institut fuer Physik (Germany)

    2016-03-18

    K{sub 4}[BS{sub 4}O{sub 15}(OH)], Ba[B{sub 2}S{sub 3}O{sub 13}], and Gd{sub 2}[B{sub 2}S{sub 6}O{sub 24}] were obtained by a new synthetic approach. The strategy involves initially synthesizing the complex acid H[B(HSO{sub 4}){sub 4}] which is subsequently reacted in an open system with anhydrous chlorides of K, Ba, and Gd to the respective borosulfates and a volatile molecule (HCl). Furthermore, protonated borosulfates should be accessible by appropriate stoichiometry of the starting materials, particularly in closed systems, which inhibit deprotonation of H[B(HSO{sub 4}){sub 4}] via condensation and dehydration. This approach led to the successful synthesis of the first divalent and trivalent metal borosulfates (Ba[B{sub 2}S{sub 3}O{sub 13}] with band-silicate topology and Gd{sub 2}[B{sub 2}S{sub 6}O{sub 24}] with cyclosilicate topology) and the first hydrogen borosulfate K{sub 4}[BS{sub 4}O{sub 15}(OH)]. (copyright 2016 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  17. Projection of SO{sub 2}, NO{sub X}, NMVOC, NH{sub 3} and particle emissions - 2005 to 2030

    Energy Technology Data Exchange (ETDEWEB)

    Boll Illerup, J; Nielsen, Ole-Kenneth; Winther, M; Hjorth Mikkelsen, M; Nielsen, Malene; Fauser, P; Gyldenkaerne, S

    2008-05-15

    This report contains a description of models and background data for projection of SO{sub 2}, NO{sub X}, NH{sub 3}, NMVOC, TSP, PM{sub 10} and PM{sub 2.5} for Denmark. The emissions are projected to 2030 using basic scenarios together with the expected results of a few individual policy measures. Official Danish forecasts of activity rates are used in the models for those sectors for which the forecasts are available, i.e. the latest official forecast from the Danish Energy Authority. The emission factors refer to international guidelines and some are country-specific and refer to Danish legislation, Danish research reports or calculations based on emission data from a considerable number of plants. The projection models are based on the same structure and method as the Danish emission inventories in order to ensure consistency. (au)

  18. Thermodynamic properties of the solid solutions CuCr/sub 2/S/sub 4/ in Cu/sub 1///sub 2/M/sub 1///sub 2/Cr/sub 2/S/sub 4/ (M=Ga, In)

    Energy Technology Data Exchange (ETDEWEB)

    Titov, V.V.; Gordeev, I.V.; Kesler, Y.A.; Shchelkotunov, V.A.; Tret' yakov, Y.D.

    1985-09-01

    Using an adiabatic calorimeter and a quartz dilatometer, the temperature dependences of the heat capacity for the solid solutions CuCr/sub 2/S/sub 4/ in Cu/sub 1///sub 2/M/sub 1///sub 2/Cr/sub 2/S/sub 4/ (M - Ga, In) were determined, the different components of the heat capacity were evaluated, and the thermodynamic parameters of the magnetic transformation were calculated.

  19. Synthesis and electrochemical properties of tin-doped MoS{sub 2} (Sn/MoS{sub 2}) composites for lithium ion battery applications

    Energy Technology Data Exchange (ETDEWEB)

    Lu, Lin; Min, Feixia; Luo, Zhaohui; Wang, Shiquan, E-mail: wsqhao@126.com [Hubei University, Hubei Collaborative Innovation Center for Advanced Organic Chemical Materials, Ministry-of-Education Key Laboratory for Synthesis and Applications of Organic Functional Molecules (China); Teng, Fei [Nanjing University of Information Science and Technology, Jiangsu Key Laboratory of Atmospheric Environment Monitoring and Pollution Control (AEMPC), School of Environmental Sciences and Engineering (China); Li, Guohua [Zhejiang University of Technology, School of Chemical Engineering and Materials Science (China); Feng, Chuanqi [Hubei University, Hubei Collaborative Innovation Center for Advanced Organic Chemical Materials, Ministry-of-Education Key Laboratory for Synthesis and Applications of Organic Functional Molecules (China)

    2016-12-15

    SnO{sub 2}-MoO{sub 3} composites were synthesized by using (NH{sub 4}){sub 6}Mo{sub 7}O{sub 24}·4H{sub 2}O and SnCl{sub 22H{sub 2}O as raw materials through a simple solvothermal method followed by pyrolysis. Tin-doped MoS{sub 2} (Sn/MoS{sub 2}) flowers have been synthesized by a solvothermal method followed with annealing in Ar(H{sub 2}) atmosphere, with SnO{sub 2}-MoO{sub 3}, thioacetamide (TAA), and urea as starting materials. The doping and the content of Sn-doping play crucial roles in the morphology and electrochemical performance of the MoS{sub 2}. As anode materials for lithium ion battery (LIB), all Sn/MoS{sub 2} composites exhibit both higher reversible capacity and better cycling performance at current density of 200 mA g{sup −1}, compared with MoS{sub 2} without Sn doping. The achieved discharge capacity for Sn/MoS{sub 2} composites is above 1000 mAh g{sup −1} after 100 cycles with nearly 100% coulombic efficiency. The doping of metal Sn in MoS{sub 2} can improve the conductivity of MoS{sub 2} and significantly enhance its electrochemical properties. The good electrochemical performance suggests that the Sn/MoS{sub 2} composite could be a promising candidate as a novel anode material for LIB application. Our present work provides a new approach to the fabrication of anode materials for LIB applications.

  20. Enhanced visible-light photocatalytic decomposition of 2,4-dichlorophenoxyacetic acid over ZnIn{sub 2}S{sub 4}/g-C{sub 3}N{sub 4} photocatalyst

    Energy Technology Data Exchange (ETDEWEB)

    Qiu, Pengxiang; Yao, Jinhua [Jiangsu Key Laboratory of Chemical Pollution Control and Resources Reuse, Engineering Research Center for Chemical Pollution Control, Ministry of Education, School of Environmental and Biological Engineering, Nanjing University of Science and Technology, Nanjing 210094 (China); Chen, Huan, E-mail: hchen404@njust.edu.cn [Jiangsu Key Laboratory of Chemical Pollution Control and Resources Reuse, Engineering Research Center for Chemical Pollution Control, Ministry of Education, School of Environmental and Biological Engineering, Nanjing University of Science and Technology, Nanjing 210094 (China); Jiang, Fang, E-mail: fjiang@njust.edu.cn [Jiangsu Key Laboratory of Chemical Pollution Control and Resources Reuse, Engineering Research Center for Chemical Pollution Control, Ministry of Education, School of Environmental and Biological Engineering, Nanjing University of Science and Technology, Nanjing 210094 (China); Xie, Xianchuan [State Key Laboratory of Pollution Control and Resource Reuse, Center for Hydrosciences Research, School of the Environment, Nanjing University, Nanjing 210094 (China)

    2016-11-05

    Highlights: • A novel flower-on-sheet ZnIn{sub 2}S{sub 4}/g-C{sub 3}N{sub 4} nanocomposite was synthesized. • ZnIn{sub 2}S{sub 4}/g-C{sub 3}N{sub 4} showed high visible light catalytic activity for 2,4-D degradation. • The photocatalytic degradation pathway of 2,4-D was investigated. - Abstract: ZnIn{sub 2}S{sub 4}/g-C{sub 3}N{sub 4} heterojunction photocatalyst was successfully synthesized via a simple hydrothermal method and applied to visible-light photocatalytic decomposition of 2,4-dichlorophenoxyacetic acid (2,4-D) from aqueous phase. The flower-like ZnIn{sub 2}S{sub 4} particles were dispersed on the surface of g-C{sub 3}N{sub 4} nanosheets in the ZnIn{sub 2}S{sub 4}/g-C{sub 3}N{sub 4} composite. The composite showed higher separation rate of electron-hole pairs as compared to ZnIn{sub 2}S{sub 4} and g-C{sub 3}N{sub 4}. Consequently, the ZnIn{sub 2}S{sub 4}/g-C{sub 3}N{sub 4} composite exhibited enhanced visible light photocatalytic decomposition efficiency of 2,4-D, within 20% ZnIn{sub 2}S{sub 4}/g-C{sub 3}N{sub 4} composite owning the highest photocatalytic efficiency and initial rate. The initial rates of 2,4-D degradation on g-C{sub 3}N{sub 4}, ZnIn{sub 2}S{sub 4}, and 20% ZnIn{sub 2}S{sub 4}/g-C{sub 3}N{sub 4} were 1.23, 0.57 and 3.69 mmol/(g{sub cat} h), respectively. The h{sup +} and O{sub 2}{sup ·−} were found to be the dominant active species for 2,4-D decomposition. The photocatalytic degradation pathways of 2,4-D by ZnIn{sub 2}S{sub 4}/g-C{sub 3}N{sub 4} under visible light irradiation were explored. The ZnIn{sub 2}S{sub 4}/g-C{sub 3}N{sub 4} composite displayed high photostability in recycling tests, reflecting its promising potential as an effective visible light photocatalyst for 2,4-D treatment.

  1. Uranium adsorption studies on aminopropyl modified mesoporous sorbent (NH{sub 2}-MCM-41) using statistical design method

    Energy Technology Data Exchange (ETDEWEB)

    Sert, Senol, E-mail: senol.sert@ege.edu.t [Ege University, Institute of Nuclear Sciences, 35100 Bornova-Izmir (Turkey); Eral, Meral [Ege University, Institute of Nuclear Sciences, 35100 Bornova-Izmir (Turkey)

    2010-11-30

    MCM-41 has been synthesized and modified in order to graft amine groups on its surface. The modified NH{sub 2}-MCM-41 adsorbent was characterized by using XRD, SEM, surface area and porosity analyzer, and FT-IR. This characterized adsorbent was investigated for uranium adsorption using the batch method. The central composite design (CCD) combined with the response surface methodology (RSM) was selected to determine the effects of parameters and their interactions for the removal of UO{sub 2}{sup 2+} ions. The optimum values of the parameters determined were 4.2 for the initial pH, 60 {sup o}C for the temperature, 90 mg L{sup -1} for the initial concentration and 173 min for the shaking time using the response surface methodology. {Delta}H{sup o} and {Delta}S{sup o} were calculated from the slope and the intercept of plots of ln K{sub d} versus 1/T. The isotherm models, Langmuir, Freundlich, Dubinin-Radushkevich (D-R) have been studied to explain the adsorption characteristics.

  2. Effects of the addition of H{sub 2}O and NH{sub 4}OH in the optical and structural properties of the thin films of Y{sub 2}O{sub 3} deposited by pyrolytic spray; Efectos de la adicion de H{sub 2}O y NH{sub 4}OH en las propiedades opticas y estructurales de las peliculas delgadas de Y{sub 2}O{sub 3} depositadas por rocio pirolitico

    Energy Technology Data Exchange (ETDEWEB)

    Alarcon F, G.; Carvajal V, R.; Aguilar F, M. [CICATA-IPN, Legaria 694, Col. Irrigacion, 11500 Mexico D.F. (Mexico); Falcony, C. [CINVESTAV, A.P. 14-740, 07000 Mexico D.F. (Mexico)] [and others

    2005-07-01

    In this work we studied the optical and structural properties of yttrium oxide thin films deposited by spray pyrolysis. Yttrium acetylacetonate was used as raw material and N, N-DMF was used as solvent. The films were deposited on Si (100) and Si (111) substrates at temperatures of 400, 450, 500 and 550 C. The optical and structural characteristics of the films were dramatically improved when a mist of H{sub 2}O and/or NH{sub 4}0H was simultaneously added during deposition of the films. A refraction index up to 1.88, and deposition rates lower than 10 A/sec were obtained in the films. Infrared spectroscopy measurements indicate that the films resulted free from -OH bonds. X-ray diffraction patterns reveal that the films were polycrystalline. In addition, the relative chemical composition of the films was determined by Energy Dispersive Spectroscopy and the surface morphology was analyzed in the Atomic Force Microscope. (Author)

  3. A novel electrode surface fabricated by directly attaching gold nanoparticles onto NH{sub 2}{sup +} ions implanted-indium tin oxide substrate

    Energy Technology Data Exchange (ETDEWEB)

    Liu Chenyao; Jiao Jiao; Chen Qunxia [College of Chemistry, Beijing Normal University, Beijing 100875 (China); Xia Ji [Key Laboratory of Beam Technology and Material Modification of Ministry of Education, Beijing Normal University, Beijing 100875 (China); Li Shuoqi [College of Chemistry, Beijing Normal University, Beijing 100875 (China); Hu Jingbo, E-mail: hujingbo@bnu.edu.c [College of Chemistry, Beijing Normal University, Beijing 100875 (China); Li Qilong [College of Chemistry, Beijing Normal University, Beijing 100875 (China)

    2010-12-01

    A new type of gold nanoparticle attached to a NH{sub 2}{sup +} ion implanted-indium tin oxide surface was fabricated without using peculiar binder molecules, such as 3-(aminopropyl)-trimethoxysilane. A NH{sub 2}/indium tin oxide film was obtained by implantation at an energy of 80 keV with a fluence of 5 x 10{sup 15} ions/cm{sup 2}. The gold nanoparticle-modified film was characterized by X-ray photoelectron spectroscopy, scanning electron microscopy and electrochemical techniques and compared with a modified bare indium tin oxide surface and 3-(aminopropyl)-trimethoxysilane linked surface, which exhibited a relatively low electron transfer resistance and high electrocatalytic activity. The results demonstrate that NH{sub 2}{sup +} ion implanted-indium tin oxide films can provide an important route to immobilize nanoparticles, which is attractive in developing new biomaterials.

  4. Ph effect on tricalcium phosphate (Ca{sub 3}(PO{sub 4}){sub 2}) thermoluminescence; Efecto del pH en la termoluminescencia de fosfato tricalcico (Ca{sub 3}(PO{sub 4}){sub 2})

    Energy Technology Data Exchange (ETDEWEB)

    Barrera V, A.; Zarate M, J.; Lemus R, J. [Universidad Michoacaca de San Nicolas de Hidalgo, Instituto de Investigacion en Metalurgia y Materiales, Ciudad Universitaria, Edif. U, 58060 Morelia, Michoacan (Mexico); Sanchez, A. [IPN, Escuela Superior de Fisica y Matematicas, Av. IPN s/n, Edificio 9, 07738 Mexico D. F. (Mexico); Rivera M, T., E-mail: antonibar.v@gmail.com [IPN, Centro de Investigacion en Ciencia Aplicada y Tecnologia Avanzada, Av. Legaria 694, Col. Irrigacion, 11500 Mexico D. F. (Mexico)

    2015-10-15

    The study of the ph effect is presented on thermoluminescent response of calcium phosphates synthesized by precipitation process. For the synthesis by precipitation, were used: calcium nitrate (Ca(NO{sub 3}){sub 2} and ammonium phosphate dibasic ((NH{sub 4}){sub 2}HPO{sub 4}) as precursors. Samples were obtained at ph 7, 8, 9 and 10 and subjected to a calcination s temperature of 1100 C. Samples were also irradiated with X rays of 6 MV to a dose of 2 Gy. Samples prior to irradiation showed no luminescence, the irradiated samples displayed a luminescent curve which is due to the X-ray response. Powders synthesized at ph 7 showed a well-defined peak centered at 267 grades C. The rest of the prepared samples showed a luminescent curve composed of several peaks. By analyzing the curve at ph 7 by the method of the shape of the curve, was found to have an order of 1.7, with an activation energy, E = 1.44 ± 0.04 eV. (Author)

  5. The poisoning effect of PbO on Mn-Ce/TiO{sub 2} catalyst for selective catalytic reduction of NO with NH{sub 3} at low temperature

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Lingling [College of Environmental Science and Engineering, Hunan University, Changsha 410082 (China); Key Laboratory of Environmental Biology and Pollution Control (Hunan University), Ministry of Education, Changsha 410082 (China); Li, Caiting, E-mail: ctli@hnu.edu.cn [College of Environmental Science and Engineering, Hunan University, Changsha 410082 (China); Key Laboratory of Environmental Biology and Pollution Control (Hunan University), Ministry of Education, Changsha 410082 (China); Zhao, Lingkui; Zeng, Guangming; Gao, Lei; Wang, Yan; Yu, Ming’e [College of Environmental Science and Engineering, Hunan University, Changsha 410082 (China); Key Laboratory of Environmental Biology and Pollution Control (Hunan University), Ministry of Education, Changsha 410082 (China)

    2016-12-15

    Highlights: • The poisoning effects of PbO-doped Mn-Ce/TiO{sub 2} catalysts for low temperature NH{sub 3}-SCR were investigated. • Low concentration of Mn{sup 4+} and chemisorbed oxygen (O{sub b}) were not favorable for the generation of intermediates. • The decreased Ce{sup 3+} and less reducible of manganese oxides hindered the redox cycle (Mn{sup 3+} + Ce{sup 4+} ↔ Mn{sup 4+} + Ce{sup 3+}). • The doping of PbO not only altered acid sites but also inhibited ammonia adsorption as well as activation. • The poisoning of PbO resulted in the decrease of ad-NO{sub x} species (only a spot of bidentate nitrates remained). - Abstract: Lead oxide (PbO) as one of the typical heavy metals in flue gas from power plants has strong accumulation as well as poisoning effects on SCR catalysts. In this paper, a series of PbO-doped Mn-Ce/TiO{sub 2} catalysts were synthesized by impregnation method. The poisoning effects of PbO over Mn-Ce/TiO{sub 2} samples for selective catalytic reduction of NO by NH{sub 3} were investigated based on catalytic activity test and characterizations. The NO conversion of Mn-Ce/TiO{sub 2} was greatly decreased after the addition of PbO. It was obvious that the NO conversion efficiency of Mn-Ce/TiO{sub 2} catalyst declined from 96.75% to about 40% at 200 °C when Pb:Mn molar ratio reached 0.5. Brunauer-Emmett-Teller (BET), X-ray diffraction (XRD), Scanning electron microscopy (SEM), X-ray photoelectron spectroscopy (XPS), Hydrogen temperature programmed reduction (H{sub 2}-TPR), Ammonia temperature programmed desorption (NH{sub 3}-TPD) and Fourier transform infrared spectroscopy (FT-IR) were carried out to study the deactivation reasons of PbO poisoned catalysts. Manganese oxides’ crystallization, less reducible of manganese and cerium oxides, the decreasing of surface area, Mn{sup 4+} as well as Ce{sup 3+} concentration and chemisorbed oxygen (O{sub b}) after the introduction of PbO, all of these resulted in a poor SCR performance

  6. Facile hydrothermal synthesis of polyhedral Fe{sub 3}O{sub 4} nanocrystals, influencing factors and application in the electrochemical detection of H{sub 2}O{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Yuan Kefeng [College of Chemistry and Materials Science, Anhui Key Laboratory of Functional Molecular Solids, Anhui Normal University, Wuhu 241000 (China); Ni Yonghong, E-mail: niyh@mail.ahnu.edu.cn [College of Chemistry and Materials Science, Anhui Key Laboratory of Functional Molecular Solids, Anhui Normal University, Wuhu 241000 (China); Zhang Li [College of Chemistry and Materials Science, Anhui Key Laboratory of Functional Molecular Solids, Anhui Normal University, Wuhu 241000 (China)

    2012-08-15

    Highlights: Black-Right-Pointing-Pointer Fe{sub 3}O{sub 4} polyhedra had been successfully synthesized by a facile hydrothermal technology. Black-Right-Pointing-Pointer The as-obtained product exhibited the room-temperature ferrimagnetic property. Black-Right-Pointing-Pointer The final product could be prepared into an electrochemical sensor for the detection of H{sub 2}O{sub 2}. - Abstract: Polyhedral Fe{sub 3}O{sub 4} nanocrystals have been successfully synthesized by a facile hydrothermal technique, employing FeSO{sub 4}{center_dot}7H{sub 2}O, N{sub 2}H{sub 4} and NH{sub 3}{center_dot}H{sub 2}O as the reactants without the assistance of any surfactant. The phase of the as-obtained Fe{sub 3}O{sub 4} was characterized by X-ray powder diffraction (XRD) and further proved by Rietveld refinement of XRD data. Energy dispersive spectrometry (EDS) and scanning electron microscopy (SEM) were used for the composition and morphology analyses of the final product. Some factors influencing the formation of polyhedral Fe{sub 3}O{sub 4} nanocrystals were systematically investigated, including the reaction temperature and time, and the original volume ratio of NH{sub 3}{center_dot}H{sub 2}O/N{sub 2}H{sub 4}{center_dot}H{sub 2}O. It was found that the as-prepared Fe{sub 3}O{sub 4} polyhedra exhibited a good electrochemical property in 0.1 M phosphate buffer solution (PBS) with pH 7.0 and could be prepared into an electrochemical sensor for the detection of H{sub 2}O{sub 2}. The linear response range of the sensor was 10.0 Multiplication-Sign 10{sup -6} to 140.0 Multiplication-Sign 10{sup -6} M and a sensitivity was 11.05 {mu}A/mM. Furthermore, the room-temperature magnetic property of the product was also investigated.

  7. Structural, elastic and thermodynamic properties under pressure and temperature effects of MgIn{sub 2}S{sub 4} and CdIn{sub 2}S{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Bouhemadou, A., E-mail: a_bouhemadou@yahoo.fr [Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, University of Setif, 19000 Setif (Algeria); Haddadi, K. [Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, University of Setif, 19000 Setif (Algeria); Khenata, R. [Laboratoire de Physique Quantique et de Modelisation Mathematique (LPQ3M), Departement de Technologie, Universite de Mascara, 29000 Mascara (Algeria); Rached, D. [Department of Physics, Faculty of Science, University of Sidi-Bel-Abbes, 22000 (Algeria); Bin-Omran, S. [Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia)

    2012-06-15

    A density functional-based method is used to investigate the structural, elastic and thermodynamic properties of the cubic spinel semiconductors MgIn{sub 2}S{sub 4} and CdIn{sub 2}S{sub 4} at different pressures and temperatures. Computed ground structural parameters are in good agreement with the available experimental data. Single-crystal elastic parameters are calculated for pressure up to 10 GPa and temperature up to 1200 K. The obtained elastic constants values satisfy the requirement of mechanical stability, indicating that MgIn{sub 2}S{sub 4} and CdIn{sub 2}S{sub 4} compounds could be stable in the investigated pressure range. Isotropic elastic parameters for ideal polycrystalline MgIn{sub 2}S{sub 4} and CdIn{sub 2}S{sub 4} aggregates are computed in the framework of the Voigt-Reuss-Hill approximation. Pressure and thermal effects on some macroscopic properties such as lattice constant, volume expansion coefficient and heat capacities are predicted using the quasi-harmonic Debye model in which the lattice vibrations are taken into account.

  8. Phase relations in the quasi-binary Cu{sub 2}GeS{sub 3}-ZnS and quasi-ternary Cu{sub 2}S-Zn(Cd)S-GeS{sub 2} systems and crystal structure of Cu{sub 2}ZnGeS{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Parasyuk, O.V. [Department of General and Inorganic Chemistry, Volyn State University, Voli Ave 13, 43009 Lutsk (Ukraine)]. E-mail: oleg@lab.univer.lutsk.ua; Piskach, L.V. [Department of General and Inorganic Chemistry, Volyn State University, Voli Ave 13, 43009 Lutsk (Ukraine); Romanyuk, Y.E. [Advanced Photonics Laboratory, Institute of Imaging and Applied Optics, Ecole Polytechnique Federale de Lausanne, CH-1015 Lausanne (Switzerland); Olekseyuk, I.D. [Department of General and Inorganic Chemistry, Volyn State University, Voli Ave 13, 43009 Lutsk (Ukraine); Zaremba, V.I. [Department of Inorganic Chemistry, Ivan Franko National University of Lviv, 6 Kyryla and Mefodiya Str., 79005 L' viv (Ukraine); Pekhnyo, V.I. [V.I. Vernadskii Institute of General and Inorganic Chemistry, Ukrainian National Academy of Sciences, Palladina Ave 32-34, 03680 Kiev (Ukraine)

    2005-07-19

    The isothermal section of the Cu{sub 2}S-Zn(Cd)S-GeS{sub 2} systems at 670K was constructed using X-ray diffraction analysis. At this temperature, two quaternary intermediate phases, Cu{sub 2}CdGeS{sub 4} and {approx}Cu{sub 8}CdGeS{sub 7}, exist in the Cu{sub 2}S-CdS-GeS{sub 2} system, and only one phase, Cu{sub 2}ZnGeS{sub 4}, exists in the Cu{sub 2}S-ZnS-GeS{sub 2} system. The phase diagram of the Cu{sub 2}GeS{sub 3}-ZnS system was constructed using differential-thermal analysis and X-ray diffraction, and the existence of Cu{sub 2}ZnGeS{sub 4} has been confirmed. It forms incongruently at 1359K. Powder X-ray diffraction was used to refine the crystal structure of Cu{sub 2}ZnGeS{sub 4}, which crystallizes in the tetragonal stannite-type structure at 670K (space group I4-bar 2m, a=0.534127(9)nm, c=1.05090(2)nm, R{sub I}=0.0477). The possibility of the formation of quaternary compounds in the quasi-ternary systems A{sup I}{sub 2}X-B{sup II}X-C{sup IV}X{sub 2}, where A{sup I}-Cu, Ag; B{sup II}-Zn, Cd, Hg; C{sup IV}-Si, Ge, Sn and X-S, Se, Te is discussed.

  9. Photoelectric properties and charge dynamics in ZnO nanowires/Cu{sub 4}Bi{sub 4}S{sub 9} and ZnO nanowires/In{sub 2}O{sub 3}/Cu{sub 4}Bi{sub 4}S{sub 9} heterostructures

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Xiangyang, E-mail: lxy081276@126.com, E-mail: yzgu@henu.edu.cn; Wang, Shun; Gu, Yuzong, E-mail: lxy081276@126.com, E-mail: yzgu@henu.edu.cn [Institue of Microsystems Physics and School of Physics and Electronics, Henan University, Kaifeng 475004 (China); Zhang, Jingwei; Zhang, Jiwei [The Key Laboratory for Special Functional Materials of MOE, Henan University, Kaifeng 475004 (China)

    2014-12-28

    ZnO nanowires arrays were preformed in a horizontal double-tube system. Two types of heterostructures (ZnO nanowires/Cu{sub 4}Bi{sub 4}S{sub 9} and ZnO nanowires/In{sub 2}O{sub 3}/Cu{sub 4}Bi{sub 4}S{sub 9}) and three-dimensional solar cells were fabricated with ZnO nanowires arrays as working electrode, In{sub 2}O{sub 3} as buffer layer, and Cu{sub 4}Bi{sub 4}S{sub 9} as inorganic dye and hole collector. It is suggested that two types of heterostructures have the similar absorption properties with single Cu{sub 4}Bi{sub 4}S{sub 9}. However, the results of steady state and electric field-induced surface photovoltage indicate that ZnO nanowires/In{sub 2}O{sub 3}/Cu{sub 4}Bi{sub 4}S{sub 9} exhibits the higher photovoltaic response than ZnO nanowires/Cu{sub 4}Bi{sub 4}S{sub 9}. Using the transient surface photovoltage spectroscopy, we further studied the separation and transport mechanism of photogenerated charges. Furthermore, Cu{sub 4}Bi{sub 4}S{sub 9}/In{sub 2}O{sub 3}/ZnO cells presents the better performance than Cu{sub 4}Bi{sub 4}S{sub 9}/ZnO cells and the highest efficiencies are about 6.4% and 5.2%, respectively. It is suggested that direct paths, interface barrier, built-in electric field, and double energy level matchings between conduction bands (Cu{sub 4}Bi{sub 4}S{sub 9} and In{sub 2}O{sub 3}, In{sub 2}O{sub 3} and ZnO) have obvious effect on the separation of photogenerated charges. Then we discussed the synthetic action on the charge dynamics from these factors.

  10. Sb{sub 2}S{sub 3}:C/CdS p-n junction by laser irradiation

    Energy Technology Data Exchange (ETDEWEB)

    Arato, A. [Facultad de Ingenieria Mecanica y Electrica, Universidad Autonoma de Nuevo Leon, San Nicolas de los Garza, Nuevo Leon (Mexico); Centro de Innovacion, Investigacion y Desarrollo en Ingenieria y Tecnologia-Universidad Autonoma de Nuevo Leon, Apodaca, Nuevo Leon (Mexico); Cardenas, E. [Facultad de Ingenieria Mecanica y Electrica, Universidad Autonoma de Nuevo Leon, San Nicolas de los Garza, Nuevo Leon (Mexico); Shaji, S. [Facultad de Ingenieria Mecanica y Electrica, Universidad Autonoma de Nuevo Leon, San Nicolas de los Garza, Nuevo Leon (Mexico); Centro de Innovacion, Investigacion y Desarrollo en Ingenieria y Tecnologia-Universidad Autonoma de Nuevo Leon, Apodaca, Nuevo Leon (Mexico); O' Brien, J.J.; Liu, J. [Center for Nanoscience, University of Missouri-St. Louis, One University Boulevard, St. Louis, Missouri-63121 (United States); Department of Chemistry and Biochemistry, University of Missouri-St. Louis, One University Boulevard, St. Louis, Missouri-63121 (United States); Castillo, G. Alan; Das Roy, T.K. [Facultad de Ingenieria Mecanica y Electrica, Universidad Autonoma de Nuevo Leon, San Nicolas de los Garza, Nuevo Leon (Mexico); Krishnan, B. [Facultad de Ingenieria Mecanica y Electrica, Universidad Autonoma de Nuevo Leon, San Nicolas de los Garza, Nuevo Leon (Mexico); Centro de Innovacion, Investigacion y Desarrollo en Ingenieria y Tecnologia-Universidad Autonoma de Nuevo Leon, Apodaca, Nuevo Leon (Mexico)], E-mail: bkrishnan@fime.uanl.mx

    2009-02-02

    In this paper, we report laser irradiated carbon doping of Sb{sub 2}S{sub 3} thin films and formation of a p-n junction photovoltaic structure using these films. A very thin carbon layer was evaporated on to chemical bath deposited Sb{sub 2}S{sub 3} thin films of approximately 0.5 {mu}m in thickness. Sb{sub 2}S{sub 3} thin films were prepared from a solution containing SbCl{sub 3} and Na{sub 2}S{sub 2}O{sub 3} at 27 deg. C for 5 h and the films obtained were highly resistive. These C/Sb{sub 2}S{sub 3} thin films were irradiated by an expanded laser beam of diameter approximately 0.5 cm (5 W power, 532 nm Verdi laser), for 2 min at ambient atmosphere. Morphology and composition of these films were analyzed. These films showed p-type conductivity due to carbon diffusion (Sb{sub 2} S{sub 3}:C) by the thermal energy generated by the absorption of laser radiation. In addition, these thin films were incorporated in a photovoltaic structure Ag/Sb{sub 2}S{sub 3}:C/CdS/ITO/Glass. For this, CdS thin film of 50 nm in thickness was deposited on a commercially available ITO coated glass substrate from a chemical bath containing CdCl{sub 2}, sodium citrate, NH{sub 4}OH and thiourea at 70 deg. C . On the CdS film, Sb{sub 2}S{sub 3}/C layers were deposited. This multilayer structure was subjected to the laser irradiation, C/Sb{sub 2}S{sub 3} side facing the beam. The p-n junction formed by p-Sb{sub 2}S{sub 3}:C and n-type CdS showed V{sub oc} = 500 mV and J{sub sc} = 0.5 mA/cm{sup 2} under illumination by a tungsten halogen lamp. This work opens up a new method to produce solar cell structures by laser assisted material processing.

  11. Monitoring H{sub 2}S air pollution caused by the industrial exploitation of geothermal energy: The pitfall of using lichens as bioindicators

    Energy Technology Data Exchange (ETDEWEB)

    Loppi, Stefano, E-mail: loppi@unisi.i [Department of Environmental Sciences, University of Siena, 53100 Siena (Italy); Nascimbene, Juri, E-mail: junasc@libero.i [Department of Biology, University of Padova (Italy)

    2010-08-15

    This study showed that NH{sub 3} emitted from geothermal power plants affects the surrounding epiphytic lichen vegetation and diversity, confounding the interpretation of lichen diversity counts in terms of air pollution by H{sub 2}S. The presence of nitrophytic lichen species around geothermal installations, determined by NH{sub 3}, caused relatively high diversity values that were not related with the levels of air pollution by H{sub 2}S. It is recommended that in the presence of NH{sub 3} emission, nitrophytic species are excluded from the calculation of lichen diversity values. - In the presence of NH{sub 3} emission, nitrophytic species should be excluded from the calculation of lichen diversity values.

  12. High-efficiency Thin-film Fe<sub>2sub>SiS>4sub> and Fe<sub>2sub>GeS>4sub>-based Solar Cells Prepared from Low-Cost Solution Precursors. Final Report

    Energy Technology Data Exchange (ETDEWEB)

    Radu, Daniela Rodica [Delaware State Univ., Dover, DE (United States); Univ. of Delaware, Newark, DE (United States); Liu, Mimi [Delaware State Univ., Dover, DE (United States); Hwang, Po-yu [Delaware State Univ., Dover, DE (United States); Berg, Dominik [Rowan Univ., Glassboro, NJ (United States); Dobson, Kevin [Univ. of Delaware, Newark, DE (United States). Inst. of Energy Conversion (IEC)

    2017-12-28

    The project aimed to provide solar energy education to students from underrepresented groups and to develop a novel, nano-scale approach, in utilizing Fe<sub>2sub>SiS>4sub> and Fe<sub>2sub>GeS>4sub> materials as precursors to the absorber layer in photovoltaic thin-film devices. The objectives of the project were as follows: 1. Develop and implement one solar-related course at Delaware State University and train two graduate students in solar research. 2. Fabricate and characterize high-efficiency (larger than 7%) Fe<sub>2sub>SiS>4sub> and Fe<sub>2sub>GeS>4sub>-based solar devices. The project has been successful in both the educational components, implementing the solar course at DSU as well as in developing multiple routes to prepare the Fe<sub>2sub>GeS>4sub> with high purity and in large quantities. The project did not meet the efficiency objective, however, a functional solar device was demonstrated.

  13. Ab initio potential energy surface, electric-dipole moment, polarizability tensor, and theoretical rovibrational spectra in the electronic ground state of {sup 14}NH{sub 3}{sup +}

    Energy Technology Data Exchange (ETDEWEB)

    Yurchenko, Sergei N. [Technische Universitaet Dresden, Institut fuer Physikalische Chemie und Elektrochemie, D-01062 Dresden (Germany); Thiel, Walter [Max-Planck-Institut fuer Kohlenforschung, Kaiser-Wilhelm-Platz 1, D-45470 Muelheim an der Ruhr (Germany); Carvajal, Miguel [Departamento de Fisica Aplicada, Facultad de Ciencias Experimentales, Avenida de las Fuerzas Armadas s/n, Universidad de Huelva, E-21071 Huelva (Spain); Jensen, Per [Theoretische Chemie, Bergische Universitaet, D-42097 Wuppertal (Germany)], E-mail: jensen@uni-wuppertal.de

    2008-05-04

    We report the calculation of a six-dimensional CCSD(T)/aug-cc-pVQZ potential energy surface for the electronic ground state of NH{sub 3}{sup +} together with the corresponding CCSD(T)/aug-cc-pVTZ dipole moment and polarizability surface of {sup 14}NH{sub 3}{sup +}. These electronic properties have been computed on a large grid of molecular geometries. A number of newly calculated band centers are presented along with the associated electric-dipole transition moments. We further report the first calculation of vibrational matrix elements of the polarizability tensor components for {sup 14}NH{sub 3}{sup +}; these matrix elements determine the intensities of Raman transitions. In addition, the rovibrational absorption spectra of the {nu}{sub 2}, {nu}{sub 3}, {nu}{sub 4}, 2{nu}{sub 2}-{nu}{sub 2}, and {nu}{sub 2}+{nu}{sub 3}-{nu}{sub 2} bands have been simulated.

  14. Functional analysis of the NH{sub 2}-terminal hydrophobic region and BRICHOS domain of GKN1

    Energy Technology Data Exchange (ETDEWEB)

    Yoon, Jung Hwan; Choi, Yoo Jin; Choi, Won Suk; Nam, Suk Woo; Lee, Jung Young; Park, Won Sang, E-mail: wonsang@catholic.ac.kr

    2013-11-01

    Highlights: •NH{sub 2}-terminal and BRICHOS domain of GKN1 inhibited tumor cell growth. •NH{sub 2}-terminal and BRICHOS domain of GKN1 regulated cell cycle. •NH{sub 2}-terminal and BRICHOS domain of GKN1 inhibited epigenetic regulators. -- Abstract: Gastrokine 1 (GKN1) protects the gastric antral mucosa and promotes healing by facilitating restitution and proliferation after injury. GKN1 is down-regulated in Helicobacter pylori-infected gastric epithelial cells and loss of GKN1 expression is tightly associated with gastric carcinogenesis. However, the underlying mechanisms as a tumor suppressor are largely unknown. Presently, the hydrophobic region and BRICHOS domain of GKN1, pGKN1{sup D13N}, pGKN1{sup Δ68–199}, and pGKN1{sup Δ1–67,165–199} were shown to suppress gastric cancer cell growth and recapitulate GKN1 functions. As well, the hydrophobic region and BRICHOS domain of GKN1 had a synergistic anti-cancer effect with 5-FU on tumor cell growth, implying that the NH{sub 2}-terminal hydrophobic region and BRICHOS domain of GKN1 are sufficient for tumor suppression, thereby suggesting a therapeutic intervention for gastric cancer. Also, its domain inducing endogenous miR-185 directly targeted the epigenetic effectors DNMT1 and EZH2 in gastric cancer cells. Our results suggest that the NH{sub 2}-terminal hydrophobic region and BRICHOS domain of GKN1 are sufficient for its tumor suppressor activities.

  15. Effects of annealing on the properties of atomic layer deposited Ru thin films deposited by NH{sub 3} and H{sub 2} as reactants

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Seung-Joon; Kim, Soo-Hyun, E-mail: soohyun@ynu.ac.kr

    2016-08-01

    Atomic layer deposition (ALD) of Ru using a non-oxidizing reactant is indispensable considering its application as a seed layer for Cu electroplating and a bottom electrode for dynamic random access memory capacitors. In this study, ALD-Ru films were deposited using a sequential supply of dicarbonyl-bis(5-methyl-2,4-hexanediketonato) Ru(II) (C{sub 16}H{sub 22}O{sub 6}Ru) and potential non-oxidizing reducing agents, NH{sub 3} or H{sub 2}, as the reactants at a substrate temperature of 250 °C, and the effects of post-annealing in a H{sub 2} ambient on the film properties were investigated. The highly conformal deposition of Ru films was possible using the present reaction scheme but its resistivity was as high as ~ 750 μΩ-cm due to carbon incorporation into the film and the formation of an amorphous structure. Low temperature annealing at 300 °C at H{sub 2} ambient after deposition was found to improve the properties significantly in terms of the resistivity, impurities contents and crystallinity. For example, the film resistivity was decreased drastically to ~ 40 μΩ-cm with both the release of C in the film and crystallization after annealing based on secondary ion mass spectrometry and transmission electron microscopy, whereas perfect step coverage at a very small-sized dual trench (aspect ratio: ~ 3, the top opening size of 45 nm and bottom size of 20 nm) was maintained after annealing. - Highlights: • Ru thin films were deposited by atomic layer deposition (ALD) using NH{sub 3} and H{sub 2} molecules. • Effects of low temperature (300 °C) post-annealing on the film properties were investigated. • Post annealing improved the properties of ALD-Ru films. • Perfect step coverage of ALD-Ru was confirmed at trench structure (top opening width: 45 nm).

  16. Growth kinetics for temperature-controlled atomic layer deposition of GaN using trimethylgallium and remote-plasma-excited NH{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Pansila, P. [Graduate School of Science and Engineering, Yamagata University, 4-3-16 Jonan, Yonezawa 992-8510 (Japan); Kanomata, K. [Graduate School of Science and Engineering, Yamagata University, 4-3-16 Jonan, Yonezawa 992-8510 (Japan); Japan Society for the Promotion of Science, 5-3-1 Kojimachi, Chiyoda-ku, Tokyo 102-0083 (Japan); Miura, M. [Graduate School of Science and Engineering, Yamagata University, 4-3-16 Jonan, Yonezawa 992-8510 (Japan); Ahmmad, B.; Kubota, S. [Graduate School of Science and Engineering, Yamagata University, 4-3-16 Jonan, Yonezawa 992-8510 (Japan); CREST, Japan Science and Technology Agency, 4-3-16 Jonan, Yonezawa 992-8510 (Japan); Hirose, F., E-mail: fhirose@yz.yamagata-u.ac.jp [Graduate School of Science and Engineering, Yamagata University, 4-3-16 Jonan, Yonezawa 992-8510 (Japan); CREST, Japan Science and Technology Agency, 4-3-16 Jonan, Yonezawa 992-8510 (Japan)

    2015-12-01

    Highlights: • We discuss the reaction mechanism of the low temperature GaN ALD. • The plasma-excited NH{sub 3} is effective in the nitridation of the TMG saturated GaN surface with surface temperatures in excess of 100 °C. • The temperature controlled ALD of GaN is examined using RT-TMG adsorption and plasma-excited NH{sub 3} treatment with the temperature of 115 °C. - Abstract: Fundamental surface reactions in the atomic layer deposition of GaN with trimethylgallium (TMG) and plasma-excited NH{sub 3} are investigated by multiple-internal-reflection infrared absorption spectroscopy (MIR-IRAS) at surface temperatures varying from room temperature (RT) to 400 °C. It is found that TMG is saturated at RT on GaN surfaces when the TMG exposure exceeds 8 × 10{sup 4} Langmuir (L), where 1 L corresponds to 1.33 × 10{sup −4} Pa s (or 1.0 × 10{sup −6} Torr s), and its saturation density reaches the maximum value at RT. Nitridation with the plasma-excited NH{sub 3} on the TMG-saturated GaN surface is investigated by X-ray photoelectron spectroscopy (XPS). The nitridation becomes effective at surface temperatures in excess of 100 °C. The reaction models of TMG adsorption and nitridation on the GaN surface are proposed in this paper. Based on the surface analysis, a temperature-controlled ALD process consisting of RT-TMG adsorption and nitridation at 115 °C is examined, where the growth per cycle of 0.045 nm/cycle is confirmed. XPS analysis indicates that all N atoms are bonded as GaN. Atomic force microscopy indicates an average roughness of 0.23 nm. We discuss the reaction mechanism of GaN ALD in the low-temperature region at around 115 °C with TMG and plasma-excited NH{sub 3}.

  17. Selective catalytic reduction of NO{sub x} with NH{sub 3} over iron-cerium-tungsten mixed oxide catalyst prepared by different methods

    Energy Technology Data Exchange (ETDEWEB)

    Xiong, Zhi-bo, E-mail: xzb328@163.com [School of Energy and Power Engineering, University of Shanghai for Science & Technology, Shanghai 200093 (China); Collaborative Innovation Research Institute, University of Shanghai for Science & Technology, Shanghai 200093 (China); Shanghai Power Equipment Research Institute, Shanghai 200240 (China); Liu, Jing; Zhou, Fei; Liu, Dun-yu; Lu, Wei [School of Energy and Power Engineering, University of Shanghai for Science & Technology, Shanghai 200093 (China); Jin, Jing [School of Energy and Power Engineering, University of Shanghai for Science & Technology, Shanghai 200093 (China); Collaborative Innovation Research Institute, University of Shanghai for Science & Technology, Shanghai 200093 (China); Ding, Shi-fa [Shanghai Power Equipment Research Institute, Shanghai 200240 (China)

    2017-06-01

    Highlights: • Iron-cerium-tungsten mixed oxide catalysts were prepared through three different methods. • The effect of preparation methods on the NH{sub 3}-SCR activity and the surface structure properties of catalyst were investigated. • Iron-cerium-tungsten mixed oxide prepared through microwave irradiation assistant critic acid sol-gel shows higher NH{sub 3}-SCR activity. - Abstract: A series of magnetic Fe{sub 0.85}Ce{sub 0.10}W{sub 0.05}O{sub z} catalysts were synthesized by three different methods(Co-precipitation(Fe{sub 0.85}Ce{sub 0.10}W{sub 0.05}O{sub z}-CP), Hydrothermal treatment assistant critic acid sol-gel method(Fe{sub 0.85}Ce{sub 0.10}W{sub 0.05}O{sub z}-HT) and Microwave irradiation assistant critic acid sol-gel method(Fe{sub 0.85}Ce{sub 0.10}W{sub 0.05}O{sub z}-MW)), and the catalytic activity was evaluated for selective catalytic reduction of NO with NH{sub 3}. The catalyst was characterized by XRD, N{sub 2} adsorption-desorption, XPS, H{sub 2}-TPR and NH{sub 3}-TPD. Among the tested catalysts, Fe{sub 0.85}Ce{sub 0.10}W{sub 0.05}O{sub z}-MW shows the highest NO{sub x} conversion over per gram in unit time with NO{sub x} conversion of 60.8% at 350 °C under a high gas hourly space velocity of 1,200,000 ml/(g h). Different from Fe{sub 0.85}Ce{sub 0.10}W{sub 0.05}O{sub z}-CP catalyst, there exists a large of iron oxide crystallite(γ-Fe{sub 2}O{sub 3} and α-Fe{sub 2}O{sub 3}) scattered in Fe{sub 0.85}Ce{sub 0.10}W{sub 0.05}O{sub z} catalysts prepared through hydrothermal treatment or microwave irradiation assistant critic acid sol-gel method, and higher iron atomic concentration on their surface. And Fe{sub 0.85}Ce{sub 0.10}W{sub 0.05}O{sub z}-MW shows higher surface absorbed oxygen concentration and better dispersion compared with Fe{sub 0.85}Ce{sub 0.10}W{sub 0.05}O{sub z}-HT catalyst. These features were favorable for the high catalytic performance of NO reduction with NH{sub 3} over Fe{sub 0.85}Ce{sub 0.10}W{sub 0.05}O{sub z}-MW catalyst.

  18. Development of selective catalytic oxidation (SCO) for NH{sub 3} and HCN removal from gasification gas; Selektiivisen katalyyttisen hapetusprosessin (SCO) kehittaeminen kaasutuskaasun NH{sub 3}:n ja HCN:n poistoon

    Energy Technology Data Exchange (ETDEWEB)

    Leppaelahti, J.; Koljonen, T.; Heiskanen, K. [VTT Energy, Espoo (Finland)

    1997-10-01

    In gasification, reactive nitrogen compounds (mainly NH{sub 3} and HCN) are formed from fuel nitrogen. If the gas containing NH{sub 3} is burned, a high NO{sub x} emission may be formed. The content of nitrogen compounds of the hot gasification gas could be reduced in Selective Catalytic Oxidation (SCO) process. In this process small amounts of reactive oxidisers are injected into the gas in order to convert NH{sub 3} to N{sub 2}. The utilization of SCO process together with low NO{sub x} burners in advanced gasification power stations might offer an alternative for flue gas treatment technologies like SCR (Selective Catalytic Reduction). In the earlier research, conditions were found, where oxidizers reacted selectively with ammonia in the gasification gas. Highest ammonia reduction took place in the aluminium oxide bed in the presence of NO and O{sub 2}. The aim of this study is to examine the reaction mechanism in order to be able to further evaluate the development possibilities of this kind process. The effect of composition and the amount of added oxidizer, the content of combustible gas components, space velocity, pressure and temperature will be studied. The experiments are carried out with the laboratory scale high pressure flow reactor of VTT Energy. Kinetic modelling of the experimental results is carried out in co-operation with the combustion chemistry group of Aabo Akademi. The aim of the modelling work is to bring insight to the gas-phase reactions that are important for the SCO-process. (orig.)

  19. Fabrication and characterization of perovskite-based CH{sub 3}NH{sub 3}Pb{sub 1-x}Ge{sub x}I{sub 3}, CH{sub 3}NH{sub 3}Pb{sub 1-x}Tl{sub x}I{sub 3} and CH{sub 3}NH{sub 3}Pb{sub 1-x}In{sub x}I{sub 3} photovoltaic devices

    Energy Technology Data Exchange (ETDEWEB)

    Ohishi, Yuya; Oku, Takeo, E-mail: oku@mat.usp.ac.jp; Suzuki, Atsushi [Department of Materials Science, The University of Shiga Prefecture 2500 Hassaka, Hikone, Shiga 522-8533 (Japan)

    2016-02-01

    Perovskite-type CH{sub 3}NH{sub 3}PbI{sub 3}-based photovoltaic devices were fabricated and characterized. Doping effects of thallium (Tl), indium (In), or germanium (Ge) element on the photovoltaic properties and surface structures of the perovskite phase were investigated. The open circuit voltage increased by Ge addition, and fill factors were improved by adding a small amount of Ge, Tl or In. In addition, the wavelength range of incident photon conversion efficiencies was expanded by the Tl addition.

  20. The role of oxygen during the catalytic oxidation of ammonia on Co{sub 3}O{sub 4}(1 0 0)

    Energy Technology Data Exchange (ETDEWEB)

    Shojaee, Kambiz; Haynes, Brian S.; Montoya, Alejandro, E-mail: alejandro.montoya@sydney.edu.au

    2014-10-15

    Graphical abstract: - Highlights: • Ammonia oxidation on Co{sub 3}O{sub 4}(1 0 0) surface is studied using Density Functional Theory. • The role of lattice O, on-surface O and OH in the dehydrogenation of ammonia is clarified. • NO and H{sub 2}O are the main products of ammonia oxidation on Co{sub 3}O{sub 4}(1 0 0). • The Co{sub 3}O{sub 4} surface is itself capable of oxidising NH{sub 3} to NO using the lattice O, opening the way for a Mars–van Krevelen mechanism of reaction. - Abstract: The adsorption selectivity and dehydrogenation energy barriers of NH{sub 3}, NH{sub 2} and NH on the (1 0 0) surface planes of Co{sub 3}O{sub 4} are determined by means of density functional methods. Stepwise hydrogen abstraction is effected by lattice O{sup 3o} associated with octahedrally coordinated surface Co atoms. The final H-abstraction, from NH, leads directly to the formation of gaseous product NO with the creation of a lattice oxygen vacancy. Reaction of this vacancy with gas-phase O{sub 2} repairs the vacancy and creates surface-adsorbed O{sup *} which is also capable of abstracting H from NH{sub 3}{sup *}, NH{sub 2}{sup *} and NH{sup *}, the final step leading to directly again to NO formation. The mobile surface OH{sup *} formed from the O{sup *}-mediated abstraction steps is also capable of abstracting H from the NH{sub x}{sup *} species, leading ultimately to surface N{sup *} which then easily extracts a lattice O{sup 3o} to form NO and a new vacancy. The overall mechanism to form NO is a complex cycle of lattice- and surface-mediated abstractions. The hydrogen budget in the reaction shows corresponding complexity. Surface H{sup *} (formed when lattice O{sup 3o} abstracts H from NH{sub x}) is stable and immobile but it can be abstracted by surface OH{sup *} to form water. OH{sup *} disproportionation reaction also forms water.

  1. Characterization of proton conducting blend polymer electrolyte using PVA-PAN doped with NH{sub 4}SCN

    Energy Technology Data Exchange (ETDEWEB)

    Premalatha, M. [PG & Research Department of Physics, N.M.S.S.Vellaichamy Nadar College, Madurai-625 019 (India); Materials Research Center, Coimbatore-641 045 (India); Mathavan, T., E-mail: tjmathavan@gmail.com, E-mail: kingslin.genova20@gmail.com [PG & Research Department of Physics, N.M.S.S.Vellaichamy Nadar College, Madurai-625 019 (India); Selvasekarapandian, S. [Materials Research Center, Coimbatore-641 045 (India); Genova, F. Kingslin Mary, E-mail: tjmathavan@gmail.com, E-mail: kingslin.genova20@gmail.com; Umamaheswari, R. [Department of physics, S.F.R College for Women, Sivakasi-626 128 (India)

    2016-05-23

    Polymer electrolytes with proton conductivity based on blend polymer using polyvinyl alcohol (PVA) and poly acrylo nitrile (PAN) doped with ammonium thiocyanate have been prepared by solution casting method using DMF as solvent. The complex formation between the blend polymer and the salt has been confirmed by FTIR Spectroscopy. The amorphous nature of the blend polymer electrolytes have been confirmed by XRD analysis. The highest conductivity at 303 K has been found to be 3.25 × 10{sup −3} S cm{sup −1} for 20 mol % NH{sub 4}SCN doped 92.5PVA:7.5PAN system. The increase in conductivity of the doped blend polymer electrolytes with increasing temperature suggests the Arrhenius type thermally activated process. The activation energy is found to be low (0.066 eV) for the highest conductivity sample.

  2. The Tl{sub 2}S–PbS–SiS{sub 2} system and the crystal and electronic structure of quaternary chalcogenide Tl{sub 2}PbSiS{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Mozolyuk, M.Y.; Piskach, L.V. [Department of Inorganic and Physical Chemistry, Lesya Ukrainka Eastern European National University, 13 Voli Avenue, 43025, Lutsk (Ukraine); Fedorchuk, A.O. [Department of Inorganic and Organic Chemistry, Lviv National University of Veterinary Medicine and Biotechnologies, 50 Pekarska Street, 79010, Lviv (Ukraine); Olekseyuk, I.D.; Parasyuk, O.V. [Department of Inorganic and Physical Chemistry, Lesya Ukrainka Eastern European National University, 13 Voli Avenue, 43025, Lutsk (Ukraine); Khyzhun, O.Y., E-mail: khyzhun@ipms.kiev.ua [Frantsevych Institute for Problems of Materials Science, National Academy of Sciences of Ukraine, 3 Krzhyzhanivsky Street, 03142, Kyiv (Ukraine)

    2017-07-01

    Chalcogenides of the quasi-ternary system Tl{sub 2}S–PbS–SiS{sub 2} were synthesized in the evacuated silica ampoules by the melting and annealing technique. Phase equilibria in the system was investigated by XRD method. Isothermal section of the system was studied, and two intermediate quaternary phases were discovered to exist (Tl{sub 2}PbSiS{sub 4}, ∼Tl{sub 2}PbSi{sub 3}S{sub 8}). The quasi-binary section Tl{sub 2}SiS{sub 3}–PbS was investigated by DTA. Its phase diagram was constructed, and it was established that the equimolar compound melts incongruently at 818 K. The crystal structure of the quaternary compound Tl{sub 2}PbSiS{sub 4} was determined by X-ray powder diffraction. It crystallizes in the monoclinic space group P2{sub 1}/a with the unit-cell parameters a = 8.8141(4), b = 9.0150(5), c = 10.4383(5) Å, and β = 94.490(4)° (Tl{sub 2}PbGeS{sub 4} structure type). Reliability factors calculated in the isotropic approximation were found to be R{sub I} = 0.0564 and R{sub P} = 0.1070. The Tl{sub 2}PbSiS{sub 4} single crystal was tested with X-ray photoelectron spectroscopy. In particular, the XPS core-level and valence-band spectra were recorded for pristine and Ar{sup +}-ion bombarded surfaces of Tl{sub 2}PbSiS{sub 4}. The Tl{sub 2}PbSiS{sub 4} single crystal was found to be rather stable with respect to Ar{sup +}-ion irradiation. We have also measured the X-ray emission band depicting the energy distribution of mainly the S 3p states and compared it on a common energy scale with the XPS valence-band spectrum of the Tl{sub 2}PbSiS{sub 4} crystal. The above comparison indicates that the S 3p states contribute substantively in the upper portion of the valence band of Tl{sub 2}PbSiS{sub 4}, with their significant contributions in other portions of the valence-band region. - Highlights: • Chalcogenides of the quasi-ternary system Tl{sub 2}S–PbS–SiS{sub 2} were synthesized. • Two intermediate quaternary phases were discovered to exist (Tl{sub

  3. Conductivity of CH{sub 3}NH{sub 3}PbI{sub 3} thin film perovskite stored in ambient atmosphere

    Energy Technology Data Exchange (ETDEWEB)

    Gebremichael, Bizuneh, E-mail: bizunehme@gmail.com [Physics Department, Addis Ababa University, Addis Ababa, P.O. Box 1176 (Ethiopia); Alemu, Getachew [Physics Department, Addis Ababa University, Addis Ababa, P.O. Box 1176 (Ethiopia); Tessema Mola, Genene [School of Chemistry & Physics, University of KwaZulu-Nat al, Pietermaritzburg Campus, Private Bag X01, Scottsville 3209 (South Africa)

    2017-06-01

    Time dependent conductivity loss in CH{sub 3}NH{sub 3}PbI{sub 3} thin film perovskite stored in ambient atmosphere were studied based on electrical and optical measurements. Recent investigations on thin film perovskite solar cell suggest that in the steady state operation of the device, the V{sub oc} is unchanged by continuous illumination of light. Rather the reduction in the power conversion efficiency is caused by significant reduction of the short circuit current (J{sub sc}). In this paper, the effect of light on the optical absorption and electrical conductivity of the CH{sub 3}NH{sub 3}PbI{sub 3} thin film which is deposited on a glass substrate is investigated. The temperature dependent conductivity measurements indicated that the dominant conduction mechanism in the film perovskite is electronic rather than ionic.

  4. Polyacrylamide+Al{sub 2}(SO{sub 4}){sub 3} and polyacrylamide+CaO remove coliform bacteria and nutrients from swine wastewater

    Energy Technology Data Exchange (ETDEWEB)

    Entry, J.A.; Phillips, Ian; Stratton, Helen; Sojka, R.E

    2003-03-01

    Polyacrylamide mixture may be able to reduce run-off of enteric bacteria from animal wastes. - Animal wastes are a major contributor of nutrients and enteric microorganisms to surface water and ground water. Polyacrylamide (PAM) mixtures are an effective flocculent, and we hypothesized that they would reduce transport of microorganisms in flowing water. After waste water running at 60.0 l min{sup -1} flowed over PAM+Al{sub 2}(SO{sub 4}){sub 3}, or PAM+CaO in furrows, total coliform bacteria (TC) and fecal coliform bacteria (FC) were reduced by 30-50% at 1 and 50 m downstream of the treatments compared to the control. In a column study, PAM+Al{sub 2}(SO{sub 4}){sub 3}, and PAM+CaO applied to sandy, sandy loam, loam, and clay soils reduced NH{sub 4}{sup +} and ortho-P concentrations in leachate compared to the source waste water and the control. PAM+Al{sub 2}(SO{sub 4}){sub 3} and PAM+CaO applied to sandy, sandy loam and loam soils reduced both total and ortho-P, concentrations in leachate compared to the source wastewater and control treatment. In a field study, PAM+Al{sub 2}(SO{sub 4}){sub 3}, or PAM+CaO treatments did not consistently reduce NH{sub 4}{sup +}, NO{sub 3}{sup -}, ortho-P, and total P concentrations in wastewater flowing over any soil compared to inflow wastewater or the control treatment. With proper application PAM+ Al{sub 2}(SO{sub 4}){sub 3} and PAM+CaO may be able to reduce the numbers of enteric bacteria in slowly flowing wastewater running off animal confinement areas, reducing the amount of pollutants entering surface water and groundwater.

  5. Degradation and mineralization of organic UV absorber compound 2-phenylbenzimidazole-5-sulfonic acid (PBSA) using UV-254 nm/H{sub 2}O{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Abdelraheem, Wael H.M. [Chemistry Department, Faculty of Science, Sohag University, Sohag 82524 (Egypt); Environmental Engineering and Science Program, University of Cincinnati, Cincinnati, OH 45221-0012 (United States); He, Xuexiang; Duan, Xiaodi [Environmental Engineering and Science Program, University of Cincinnati, Cincinnati, OH 45221-0012 (United States); NIREAS-International Water Research Center, University of Cyprus, Nicosia 1678 (Cyprus); Dionysiou, Dionysios D., E-mail: dionysios.d.dionysiou@uc.edu [Environmental Engineering and Science Program, University of Cincinnati, Cincinnati, OH 45221-0012 (United States); NIREAS-International Water Research Center, University of Cyprus, Nicosia 1678 (Cyprus)

    2015-01-23

    Graphical abstract: - Highlights: • UV-254 nm/H{sub 2}O{sub 2} AOP was utilized for the degradation and mineralization of PBSA and BSA. • Promotion of k{sub obs} with [H{sub 2}O{sub 2}]{sub 0} ≤ 4 mM and inhibition at higher [H{sub 2}O{sub 2}]{sub 0} were observed. • The S and N were released and monitored as SO{sub 4}{sup 2−} and NH{sub 4}{sup +}, respectively. • Br{sup −} inhibited both the degradation and mineralization much more significantly than Cl{sup −}. • There was an increase in [NH{sub 4}{sup +}] at higher [H{sub 2}O{sub 2}]{sub 0} and its further destruction at higher UV fluence. - Abstract: Various studies have revealed the non-biodegradable and endocrine disrupting properties of sulfonated organic UV absorbers, directing people's attention toward their risks on ecological and human health and hence their removal from water. In this study, UV-254 nm/H{sub 2}O{sub 2} advanced oxidation process (AOP) was investigated for degrading a model UV absorber compound 2-phenylbenzimidazole-5-sulfonic acid (PBSA) and a structurally similar compound 1H-benzimidazole-2-sulfonic acid (BSA), with a specific focus on their mineralization. At 4.0 mM [H{sub 2}O{sub 2}]{sub 0}, a complete removal of 40.0 μM parent PBSA and 25% decrease in TOC were achieved with 190 min of UV irradiation; SO{sub 4}{sup 2−} was formed and reached its maximum level while the release of nitrogen as NH{sub 4}{sup +} was much lower (around 50%) at 190 min. Sulfate removal was strongly enhanced by increasing [H{sub 2}O{sub 2}]{sub 0} in the range of 0–4.0 mM, with slight inhibition in 4.0–12.0 mM. Faster and earlier ammonia formation was observed at higher [H{sub 2}O{sub 2}]{sub 0}. The presence of Br{sup −} slowed down the degradation and mineralization of both compounds while a negligible effect on the degradation was observed in the presence of Cl{sup −}. Our study provides important technical and fundamental results on the HO{sup ·} based degradation and

  6. N, S co-doped-TiO{sub 2}/fly ash beads composite material and visible light photocatalytic activity

    Energy Technology Data Exchange (ETDEWEB)

    Lv, Jun, E-mail: lvjun117@126.com; Sheng, Tong; Su, Lili; Xu, Guangqing; Wang, Dongmei; Zheng, Zhixiang; Wu, Yucheng, E-mail: ycwu@hfut.edu.cn

    2013-11-01

    Using TiCl{sub 4} as the titanium source, urea as the precipitating agent, nano-TiO{sub 2}/fly ash beads composite materials were prepared by hydrolysis-precipitation method. Using (NH{sub 2}){sub 2}CO and (NH{sub 2}){sub 2}SC as the N and S source respectively, N and S co-doped TiO{sub 2}/fly ash beads composite materials were prepared by grinding them together according to a certain proportion and calcined at 500 °C for 2 h. The composite materials were characterized by SEM, EDS, XPS, and UV–vis spectrophotometer methods. The UV–vis absorption spectra results show that the absorption edge of un-doped composites is 390 nm while that of doped composites red-shifts to 500 nm. The photocatalytic activity of composite materials was evaluated by degradation of methyl orange under visible light irradiation (halogen lamp, 250 W). The results showed that after irradiation for 1 h, degradation rate of N, S co-doped-TiO{sub 2}/fly ash beads composite material can reach 65%, while the degradation rate of un-doped sample and P25 were just 10% and 6%, respectively. The composite material also showed excellent recycling properties.

  7. Color-tunable up-conversion emission of luminescent-plasmonic, core/shell nanomaterials – KY{sub 3}F{sub 10}:Yb{sup 3+},Tm{sup 3+}/SiO{sub 2}-NH{sub 2}/Au

    Energy Technology Data Exchange (ETDEWEB)

    Runowski, Marcin, E-mail: runowski@amu.edu.pl

    2017-06-15

    Multifunctional luminescent-plasmonic KY{sub 3}F{sub 10}:Yb{sup 3+},Tm{sup 3+}/SiO{sub 2}-NH{sub 2}/Au nanomaterials were successfully obtained. The lanthanide-doped fluoride nanoparticles (NPs), synthesized under hydrothermal conditions exhibited bright blue up-conversion luminescence (λ{sub ex}=980 nm). Such lanthanide nanocrystals (20–40 nm) were coated with amine modified silica shell, forming core/shell nanostructures. Their surface was further uniformly covered with ultra-small gold NPs (4–7 nm). The as-prepared luminescent-plasmonic core/shell nanomaterials exhibited tunable up-conversion emission, due to the interactions between plasmonic and luminescent phases. The emission of Tm{sup 3+} ion was affected by the surface Au NPs, which exhibited strong plasmonic absorption in the visible range (450–650 nm). The increasing amount of the surface Au NPs, led to the significant alterations in a ratio of the Tm{sup 3+} emission bands. The NIR band ({sup 3}H{sub 4}→{sup 3}H{sub 6}) was unchanged, whereas the ratio and relative intensity of the bands in a visible range ({sup 1}G{sub 4}→{sup 3}H{sub 6} and {sup 1}G{sub 4}→{sup 3}F{sub 4}) was altered. This led to the significant change of the emission spectra shape and influenced color of emission, tuning it from bright blue to blue-violet. The products obtained were characterized by transmission electron microscopy (TEM), energy dispersive X-ray analysis (EDX), powder X-ray diffraction (XRD), UV–vis absorption spectroscopy and luminescence spectroscopy (excitation/emission spectra and luminescence decay curves).

  8. Crystallochemical features of solid solutions based on Ga/sub 2/3/Cr/sub 2/S/sub 4/

    Energy Technology Data Exchange (ETDEWEB)

    Titov, V.V.; Kesler, Ya.A.; Gordeev, I.V.; Stupnikov, V.A.

    1988-04-01

    Ga/sub 2/3/Cr/sub 2/S/sub 4/ shows a rare type of phase transition where increases in temperature and pressure produce the disordered modification. A source of disordering can be isomorphous substitution in the tetrahedral sublattice. The authors therefore made and examined solid solutions of Ga/sub (2/3-2x/3)/M/sub x/(Cr/sub 2/)S/sub 4/ type, where M = Fe, Co, Ni, Cu. Specimens containing Fe and show a quasi-continuous solid-solution series, where the Fe system obeys Vegard's rule. Specimens containing nickel show a narrow ordering range. The most interesting results have been obtained for specimens containing copper. Cu/sub x/Ga/sub 2/3(1-x)/Cr/sub 2/S/sub 4/ specimens show a transition from a structure ordered on the tetrahedral positions, symmetry F/anti/43m, to the normal-spinel structure, Fd3m.

  9. Freezing hot electrons. Electron transfer and solvation dynamics at D{sub 2}O and NH{sub 3}-metal interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Staehler, A.J.

    2007-05-15

    The present work investigates the electron transfer and solvation dynamics at the D{sub 2}O/Cu(111), D{sub 2}O/Ru(001), and NH{sub 3}/Cu(111) interfaces using femtosecond time-resolved two-photon photoelectron spectroscopy. Within this framework, the influence of the substrate, adsorbate structure and morphology, solvation site, coverage, temperature, and solvent on the electron dynamics are studied, yielding microscopic insight into the underlying fundamental processes. Transitions between different regimes of ET, substrate-dominated, barrier-determined, strong, and weak coupling are observed by systematic variation of the interfacial properties and development of empirical model descriptions. It is shown that the fundamental steps of the interfacial electron dynamics are similar for all investigated systems: Metal electrons are photoexcited to unoccupied metal states and transferred into the adlayer via the adsorbate's conduction band. The electrons localize at favorable sites and are stabilized by reorientations of the surrounding polar solvent molecules. Concurrently, they decay back two the metal substrate, as it offers a continuum of unoccupied states. However, the detailed characteristics vary for the different investigated interfaces: For amorphous ice-metal interfaces, the electron transfer is initially, right after photoinjection, dominated by the substrate's electronic surface band structure. With increasing solvation, a transient barrier evolves at the interface that increasingly screens the electrons from the substrate. Tunneling through this barrier becomes the rate-limiting step for ET. The competition of electron decay and solvation leads to lifetimes of the solvated electrons in the order of 100 fs. Furthermore, it is shown that the electrons bind in the bulk of the ice layers, but on the edges of adsorbed D{sub 2}O clusters and that the ice morphology strongly influences the electron dynamics. For the amorphous NH{sub 3}/Cu(111

  10. Currents of thermally stimulated depolarization in CaIn{sub 2}S{sub 4} single crystals; Toki termostimulirovannoj depolyarizatsii v monokristallakh CaIN{sub 2}S{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Tagiev, B G; Tagiev, O B; Dzhabbarov, R B; Musaeva, N N [AN Azerbajdzhanskoj SSR, Baku (Azerbaijan). Inst. Fiziki

    1996-10-01

    The results of investigation into currents of thermally stimulated depolarization in CaIn{sub 2}S{sub 4} monocrystals are presented for the first time. Spectra of thermally stimulated depolarization for In-CaIn{sub S4}-In structures are measured under T=99 K at various rates of heat, times of polarization and times of expectation following switching off of electrical field up to beginning of measurements of shorting. The main parameters of capture cross section, partial factor, concentration of traps, are determined. It is determined that one may observed a biomolecular mechanism with a strong secondary capture in CaIn{sub 2}S{sub 4} monocrystals. 9 refs.; 4 figs.

  11. NO ICE HYDROGENATION: A SOLID PATHWAY TO NH{sub 2}OH FORMATION IN SPACE

    Energy Technology Data Exchange (ETDEWEB)

    Congiu, Emanuele; Dulieu, Francois; Chaabouni, Henda; Baouche, Saoud; Lemaire, Jean Louis [LERMA-LAMAp, Universite de Cergy-Pontoise, Observatoire de Paris, ENS, UPMC, UMR 8112 du CNRS, 5 Mail Gay Lussac, 95000 Cergy Pontoise Cedex (France); Fedoseev, Gleb; Ioppolo, Sergio; Lamberts, Thanja; Linnartz, Harold [Raymond and Beverly Sackler Laboratory for Astrophysics, Leiden Observatory, University of Leiden, P.O. Box 9513, 2300 RA Leiden (Netherlands); Laffon, Carine; Parent, Philippe [Laboratoire de Chimie-Physique, Matiere et Rayonnement, Universite Pierre-et-Marie Curie (Paris 06) and CNRS (UMR 7614), 11 rue Pierre-et-Marie-Curie, 75231 Paris (France); Cuppen, Herma M., E-mail: emanuele.congiu@u-cergy.fr [Faculty of Science, Radboud University Nijmegen, IMM, P.O. Box 9010, NL 6500 GL Nijmegen (Netherlands)

    2012-05-01

    Icy dust grains in space act as catalytic surfaces onto which complex molecules form. These molecules are synthesized through exothermic reactions from precursor radicals and, mostly, hydrogen atom additions. Among the resulting products are species of biological relevance, such as hydroxylamine-NH{sub 2}OH-a precursor molecule in the formation of amino acids. In this Letter, laboratory experiments are described that demonstrate NH{sub 2}OH formation in interstellar ice analogs for astronomically relevant temperatures via successive hydrogenation reactions of solid nitric oxide (NO). Inclusion of the experimental results in an astrochemical gas-grain model proves the importance of a solid-state NO+H reaction channel as a starting point for prebiotic species in dark interstellar clouds and adds a new perspective to the way molecules of biological importance may form in space.

  12. The first quinary rare earth thiophosphates. Cs{sub 5}Ln{sub 3}X{sub 3}(P{sub 2}S{sub 6}){sub 2}(PS{sub 4}) (Ln = La, Ce, X = Br, Cl) and the quasi-quaternary Cs{sub 10}Y{sub 4}Cl{sub 10}(P{sub 2}S{sub 6}){sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Schoop, Leslie Mareike; Eger, Roland; Nuss, Juergen; Pielnhofer, Florian [Max Planck Institute for Solid State Research, Stuttgart (Germany); Lotsch, Bettina Valeska [Max Planck Institute for Solid State Research, Stuttgart (Germany); Nanosystems Initiative Munich (NIM) and Center for Nanoscience, Muenchen (Germany)

    2017-12-13

    We report the first examples of quinary rare earth thiophosphates with a fully ordered cation and anion distribution, Cs{sub 5}Ln{sub 3}X{sub 3}(P{sub 2}S{sub 6}){sub 2}(PS{sub 4}), (Ln = La, Ce and X = Br, Cl) as well as the quasi-quaternary Cs{sub 10}Y{sub 4}Cl{sub 10}(P{sub 2}S{sub 6}){sub 3}. These four new compounds crystallize in three different, unknown structure types. The yellowish, transparent, brittle Cs{sub 5}Ce{sub 3}Br{sub 3}(P{sub 2}S{sub 6}){sub 2}(PS{sub 4}) crystallizes in the orthorhombic space group Pnma (no. 62) with a = 13.276(3), b = 14.891(3), c = 19.593(4) Aa, and V = 3873(1) Aa{sup 3} in a novel structure type. Colorless crystals of Cs{sub 5}La{sub 3}Br{sub 3}(P{sub 2}S{sub 6}){sub 2}(PS{sub 4}) and Cs{sub 5}La{sub 3}Cl{sub 3}(P{sub 2}S{sub 6}){sub 2}(PS{sub 4}) are isotypic and were obtained in the monoclinic space group P2{sub 1}/m (no. 11) with a = 9.715(2), b = 14.310(3), c = 13.685(3) Aa, β = 100.16(3) and V = 1873(1) Aa{sup 3} and a = 9.513(2), b = 14.182(3), c = 13.699(3) Aa, β = 99.39(3) and V = 1823(1) Aa{sup 3}, respectively. Both structures contain isolated hexathiohypodiphosphate(IV) [P{sub 2}S{sub 6}]{sup 4-} and thiophosphate [PS{sub 4}]{sup 3-} units that are arranged alternately in layers. Cs{sub 10}Y{sub 4}Cl{sub 10}(P{sub 2}S{sub 6}){sub 3} crystallizes in colorless transparent platelets in the orthorhombic space group Pnnm (no. 58) with a = 13.153(3), b = 28.964(6), c = 7.780(2) Aa, and V = 2964(1) Aa{sup 3}. The structure is composed of isolated [P{sub 4/2}S{sub 6}]{sup 4-} octahedra containing four half occupied P positions surrounded octahedrally by sulfur. We show with Raman scattering that this disordered thiophosphate anion shows a Raman spectrum that is distinct from spectra published for other literature-known thiophosphate anions. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  13. Adsorption of gas molecules on Cu impurities embedded monolayer MoS{sub 2}: A first- principles study

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, B.; Li, C.Y. [Hubei Nuclear Solid Physics Key Laboratory, Department of Physics, Wuhan University, Wuhan 430072 (China); Liu, L.L. [Key Lab for Special Functional Materials of Ministry of Eduaction, Henan Province, Henan University, Kaifeng 475004 (China); Zhou, B.; Zhang, Q.K. [Hubei Nuclear Solid Physics Key Laboratory, Department of Physics, Wuhan University, Wuhan 430072 (China); Chen, Z.Q., E-mail: chenzq@whu.edu.cn [Hubei Nuclear Solid Physics Key Laboratory, Department of Physics, Wuhan University, Wuhan 430072 (China); Tang, Z., E-mail: ztang@ee.ecnu.edu.cn [Key Laboratory of Polar Materials and Devices, Ministry of Education of China, East China Normal University, Shanghai 200241 (China)

    2016-09-30

    Highlights: • Embedded Cu atom is strongly constrained on the sulfur vacancy of monolayer MoS{sub 2}. • Transition-metal Cu atom can break the chemical inactivation of MoS{sub 2} surface. • MoS{sub 2}-Cu system is a promising for future application in gas molecules sensing. - Abstract: Adsorption of small gas molecules (O{sub 2}, NO, NO{sub 2} and NH{sub 3}) on transition-metal Cu atom embedded monolayer MoS{sub 2} was investigated by first-principles calculations based on the density-functional theory (DFT). The embedded Cu atom is strongly constrained on the sulfur vacancy of monolayer MoS{sub 2} with a high diffusion barrier. The stable adsorption geometry, charge transfer and electronic structures of these gas molecules on monolayer MoS{sub 2} embedded with transition-metal Cu atom are discussed in detail. It is found that the monolayer MoS{sub 2} with embedded Cu atom can effectively capture these gas molecules with high adsorption energy. The NH{sub 3} molecule acts as electron donor after adsorption, which is different from the other gas molecules (O{sub 2}, NO, and NO{sub 2}). The results suggest that MoS{sub 2}-Cu system may be promising for future applications in gas molecules sensing and catalysis, which is similar to those of the transition-metal embedded graphene.

  14. Optical characteristics of BaGa{sub 2}S{sub 4}:Ho{sup 3+} and BaGa{sub 2}Se{sub 4}:Ho{sup 3+} single crystals

    Energy Technology Data Exchange (ETDEWEB)

    Choe, Sung-Hyu [Chosun University, Kwangju (Korea, Republic of); Jin, Moon-Seog [Dongshin University, Naju (Korea, Republic of); Kim, Wha-Tek [Chonnam National University, Kwangju (Korea, Republic of)

    2005-11-15

    BaGa{sub 2}S{sub 4}, BaGa{sub 2}S{sub 4}:Ho{sup 3+}, BaGa{sub 2}Se{sub 4}, and BaGa{sub 2}Se{sub 4}:Ho{sup 3+} single crystals were grown by using the chemical transport reaction method. The optical energy gaps of the single crystals were investigated in the temperature region from 11 K to 300 K. The temperature dependence of the optical energy gap was well fitted by the Varshni equation. Two broad emission bands were observed in the photoluminescence spectra of the single crystals. These bands were attributed to donor-acceptor pair recombinations. Sharp emission peaks were observed in the BaGa{sub 2}S{sub 4}:Ho{sup 3+} and the BaGa{sub 2}Se{sub 4}:Ho{sup 3+} single crystals and were assigned to radiation recombination between split Stark levels of Ho{sup 3+}.

  15. Syntheses, crystal structures and solid-state properties of the lanthanoid-containing nanoclusters [(Ln{sub 2}PW{sub 10}O{sub 38}){sub 4}(W{sub 3}O{sub 8})(OH){sub 4}(H{sub 2}O){sub 2}]{sup 26-}

    Energy Technology Data Exchange (ETDEWEB)

    Gupta, Rakesh; Saini, Mukesh Kumar; Hussain, Firasat [Department of Chemistry, University of Delhi (India)

    2014-12-15

    A series of lanthanoid-substituted polyoxometalates have been synthesized by a self-assembly process in potassium chloride solution by the reaction of dilacunary [P{sub 2}W{sub 19}O{sub 69}(H{sub 2}O)]{sup 14-} with mid- and late-lanthanoid Ln(NO{sub 3}){sub 3}.nH{sub 2}O salts leading to the formation of the tetrameric tungstophosphates [(Ln{sub 2}PW{sub 10}O{sub 38}){sub 4}(W{sub 3}O{sub 8})(OH){sub 4}(H{sub 2}O){sub 2}]{sup 26-} [Ln = Y{sup 3+} (1), Sm{sup 3+} (2), Eu{sup 3+} (3), Gd{sup 3+} (4), Tb{sup 3+} (5), Dy{sup 3+} (6), Ho{sup 3+} (7), Er{sup 3+} (8), Tm{sup 3+} (9), Yb{sup 3+} (10)]. The polyanions were isolated as potassium or mixed-alkali salts. Most of the compounds were characterized by single-crystal X-ray diffraction and various analytical techniques, such as FTIR, UV/Vis, {sup 31}P NMR and photoluminescence spectroscopy, magnetism, as well as thermogravimetric analysis. The FTIR spectra suggest that all the compounds are isomorphous. The crystal structures of these complexes consist of four A-[α-PW{sub 10}O{sub 36}]{sup 7-} units, each incorporating two Ln{sup III} ions to create four Keggin-like anions that further assemble with three additional tungstate units to form a tetramer species with C{sub 2} symmetry. The photoluminescent properties of 3a and 6a were investigated following photoexcitation at room temperature. The magnetic properties of 3a, 4a, 5a and 6a were investigated at room temperature, the complexes exhibiting paramagnetic behaviour. (Copyright copyright 2014 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  16. DFT investigation of NH{sub 3}, PH{sub 3}, and AsH{sub 3} adsorptions on Sc-, Ti-, V-, and Cr-doped single-walled carbon nanotubes

    Energy Technology Data Exchange (ETDEWEB)

    Buasaeng, Prayut; Rakrai, Wandee [Computational Chemistry Center for Nanotechnology and Department of Chemistry, Faculty of Science and Technology, Rajabhat Maha Sarakham University, Maha Sarakham, 44000 (Thailand); Wanno, Banchob [Center of Excellence for Innovation in Chemistry and Supramolecular Chemistry Research Unit, Department of Chemistry, Faculty of Science, Mahasarakham University, Maha Sarakham, 44150 (Thailand); Tabtimsai, Chanukorn, E-mail: tabtimsai.c@gmail.com [Computational Chemistry Center for Nanotechnology and Department of Chemistry, Faculty of Science and Technology, Rajabhat Maha Sarakham University, Maha Sarakham, 44000 (Thailand)

    2017-04-01

    Highlights: • Transition metal-doped single wall carbon nanotubes and their adsorption with NH{sub 3}, PH{sub 3} and AsH{sub 3} molecules were investigated using a DFT method. • Adsorptions of NH{sub 3}, PH{sub 3} and AsH{sub 3} molecules on pristine single wall carbon nanotubeswere improved by transition metal doping. • Structural and electronic properties of single wall carbon nanotubes were significantly changed by transition metal doping and gas adsorptions. - Abstract: The adsorption properties of ammonia (NH{sub 3}), phosphine (PH{sub 3}), and arsine (AsH{sub 3}) on pristine and transition metal- (TM = Sc, Ti, V, and Cr) doped (5,5) armchair single-walled carbon nanotubes (SWCNTs) were theoretically investigated. The geometric and electronic properties and adsorption abilities for the most stable configuration of NH{sub 3}, PH{sub 3}, and AsH{sub 3} adsorptions on pristine and TM-doped SWCNTs were calculated. It was found that the binding abilities of TMs to the SWCNT were in the order: Cr > V > Sc > Ti. However, the adsorption energy showed that the pristine SWCNT weakly adsorbed gas molecules and its electronic properties were also insensitive to gas molecules. By replacing a C atom with TM atoms, all doping can significantly enhance the adsorption energy of gas/SWCNT complexes and their adsorption ability was in the same order: NH{sub 3} > PH{sub 3} > AsH{sub 3}. A remarkable increase in adsorption energy and charge transfer of these systems was expected to induce significant changes in the electrical conductivity of the TM-doped SWCNTs. This work revealed that the sensitivity of SWCNT-based chemical gas adsorptions and sensors can be greatly improved by introducing an appropriate TM dopant. Accordingly, TM-doped SWCNTs are more suitable for gas molecule adsorptions and detections than the pristine SWCNT.

  17. Phase controlled solvothermal synthesis of Cu{sub 2}ZnSnS{sub 4}, Cu{sub 2}ZnSn(S,Se){sub 4} and Cu{sub 2}ZnSnSe{sub 4} Nanocrystals: The effect of Se and S sources on phase purity

    Energy Technology Data Exchange (ETDEWEB)

    Pal, Mou [Instituto de Energías Renovables, Universidad Nacional Autónoma de México, 62580 Temixco, Morelos (Mexico); Instituto de Física, BUAP, Av. San Claudio y Blvd. 18 Sur Col. San Manuel, Ciudad Universitaria, C.P. 72570, Puebla (Mexico); Mathews, N.R. [Instituto de Energías Renovables, Universidad Nacional Autónoma de México, 62580 Temixco, Morelos (Mexico); Paraguay-Delgado, F. [Departamento de Materiales Nanoestructurados, Centro de Investigación en Materiales Avanzados (CIMAV), Chihuahua (Mexico); Mathew, X., E-mail: xm@ier.unam.mx [Instituto de Energías Renovables, Universidad Nacional Autónoma de México, 62580 Temixco, Morelos (Mexico)

    2015-09-15

    In this study, we have reported the synthesis of Cu{sub 2}ZnSnSe{sub 4} (CZTSe), Cu{sub 2}ZnSnS{sub 4} (CZTS) and Cu{sub 2}ZnSn(S,Se){sub 4} (CZTSSe) nanocrystals with tunable band gap and composition obtained by solvothermal method. The crystalline structure, composition, morphology and optical properties of the nanoparticles were characterized by X-ray diffraction (XRD), Raman scattering, energy dispersive X-ray spectroscopy, transmission electron microscopy and diffuse reflectance (DR) spectroscopy. While the XRD patterns of CZTS and CZTSe nanoparticles prepared with elemental S/Se powder revealed the presence of phase pure nanoparticles, the CZTSSe nanoparticles obtained using a mixture of S and Se, were found to contain many secondary phases under the same synthesis protocol. Formation of impurity phases in CZTSSe sample, can be avoided by using a mixture of 1-dodecanethiol (DT; CH{sub 3}(CH{sub 2}){sub 11}SH)/oleylamine (OLA) instead of S powder and following the same experimental procedure. The incorporation of S in CZTSe nanocrystals prepared in presence of DDT/OLA mixture was confirmed through structural and optical characterizations. The optical properties of the quaternary chalcogenide nanocrystals were found to vary with the chemical composition of the material. - Highlights: • Solvothermal synthesis of CZTS, CZTSSe and CZTSe nanocrystals and discussion on possible formation mechanism. • Use of dodecanethiol/oleylamine mixture to synthesize phase-pure CZTSSe nanocrystals. • Formation of impurity phases can be controlled with proper S and Se sources.

  18. Role of bromine doping on the photovoltaic properties and microstructures of CH{sub 3}NH{sub 3}PbI{sub 3} perovskite solar cells

    Energy Technology Data Exchange (ETDEWEB)

    Suzuki, Atsushi; Okada, Hiroshi; Oku, Takeo [Department of Materials Science, The University of Shiga Prefecture 2500 Hassaka, Hikone, Shiga, 522-8533 (Japan)

    2016-02-01

    Organic-inorganic hybrid heterojunction solar cells containing CH{sub 3}NH{sub 3}PbI{sub 3} perovskite compound were fabricated using mesoporous TiO{sub 2} as the electronic transporting layer and spirobifluorence as the hole-transporting layer. The purpose of the present study is to investigate role of bromine (Br) doping on the photovoltaic properties and microstructure of CH{sub 3}NH{sub 3}PbI{sub 3} perovskite solar cells. Photovoltaic, optical properties and microstructures of perovskite-based solar cells were investigated. The X-ray diffraction identified crystal structure of the perovskite layer doped with Br in the solar cell. Scanning electron microscopy observation showed a different behavior of surface morphology and the perovskite crystal structure on the TiO{sub 2} mesoporous structure depending on extent amount of hydrogen doping of Br. The role of bromide halogen doping on the perovskite crystal structure and photovoltaic properties was due to improvement of carrier mobility, optimization of electron structure, band gap related with the photovoltaic parameters of V{sub oc}, J{sub sc} and η. Energy diagram and photovoltaic mechanism of the perovskite solar cells varied with halogen doping was discussed by experimental results.

  19. Flexible camphor sulfonic acid-doped PAni/α-Fe{sub 2}O{sub 3} nanocomposite films and their room temperature ammonia sensing activity

    Energy Technology Data Exchange (ETDEWEB)

    Bandgar, D.K. [Functional Materials Research Laboratory (FMRL), School of Physical Sciences, Solapur University, Solapur 413 255, M.S. (India); Navale, S.T. [College of Materials Science and Engineering, Shenzhen Key Laboratory of Polymer Science and Technology, Guangdong Research Center for Interfacial Engineering of Functional Materials, Nanshan District Key Lab for Biopolymers and Safety Evaluation, Shenzhen University, Shenzhen 518060 (China); Navale, Y.H.; Ingole, S.M. [Functional Materials Research Laboratory (FMRL), School of Physical Sciences, Solapur University, Solapur 413 255, M.S. (India); Stadler, F.J. [College of Materials Science and Engineering, Shenzhen Key Laboratory of Polymer Science and Technology, Guangdong Research Center for Interfacial Engineering of Functional Materials, Nanshan District Key Lab for Biopolymers and Safety Evaluation, Shenzhen University, Shenzhen 518060 (China); Ramgir, N.; Aswal, D.K.; Gupta, S.K. [Technical Physics Division, Babha Atomic Research Centre, Mumbai, M.S. (India); Mane, R.S. [School of Physical Sciences, SRTM University, Nanded 431606 (India); Patil, V.B., E-mail: drvbpatil@gmail.com [Functional Materials Research Laboratory (FMRL), School of Physical Sciences, Solapur University, Solapur 413 255, M.S. (India)

    2017-03-01

    Composite nanostructures play a crucial role in gas sensing applications owing to their tunable properties and sizes. The main goal of this article is to prepare camphor sulfonic acid (10–50 wt%)-doped PAni/α-Fe{sub 2}O{sub 3} (PFC) composite nanostructured films on flexible polyethylene terephthalate (PET) substrate through in-situ polymerization process and study their gas sensing activity towards various gases. Structural and morphological measurements along with gas sensing properties in terms of selectivity, response, stability, and response-recovery times are investigated and reported. The gas selectivity tests of flexible PFC nanostructured composite films are performed towards different gases such as NO{sub 2}, NH{sub 3}, LPG, CH{sub 3}OH, and C{sub 2}H{sub 5}OH etc., wherein all the flexible PFC (10–50%) films demonstrate a superior selectivity towards NH{sub 3} gas even in the presence of other test gases. Among the different compositions, 30% PFC flexible film exhibits highest response of 72% to 100 ppm NH{sub 3} with good response time of 65 s. The systematic study between PFC flexible nanocomposite films and NH{sub 3} gas is conducted and reported. In addition, the interfacial charge transfer kinetics across NH{sub 3} and PFC film interface was investigated by means of impendence spectroscopy study. - Highlights: • Novel route of preparation of camphor sulfonic acid doped PAni-Fe{sub 2}O{sub 3} (PFC) flexible films. • XRD, FTIR, and RAMAN analysis confirms the formation of PFC composites. • PFC films are highly selective towards NH{sub 3} gas at room temperature. • PFC films able to detect as low as 2.5 ppm concentration of NH{sub 3} gas. • 30% PFC flexible film exhibits highest response of 72%–100 ppm NH{sub 3} gas with good response time of 65 s.

  20. Synthesis and characterization of La{sub 0.6}Sr{sub 0.4}Fe{sub 0.8}Cu{sub 0.2}O{sub 3−δ} oxide as cathode for Intermediate Temperature Solid Oxide Fuel Cells

    Energy Technology Data Exchange (ETDEWEB)

    Vázquez, Santiago; Davyt, Sebastián [Laboratorio de Cristalografía, Estado Sólido y Materiales, DETEMA, Facultad de Química, UdelaR, Gral. Flores 2124, Montevideo (Uruguay); Basbus, Juan F.; Soldati, Analía L. [Grupo Caracterización de Materiales, CAB-CNEA, Bustillo 9500, 8400 Bariloche (Argentina); Amaya, Alejandro [Laboratorio de Fisicoquímica de Superficies, DETEMA, Facultad de Química, UdelaR, Gral. Flores 2124, Montevideo (Uruguay); Serquis, Adriana [Grupo Caracterización de Materiales, CAB-CNEA, Bustillo 9500, 8400 Bariloche (Argentina); Faccio, Ricardo [Laboratorio de Cristalografía, Estado Sólido y Materiales, DETEMA, Facultad de Química, UdelaR, Gral. Flores 2124, Montevideo (Uruguay); Suescun, Leopoldo, E-mail: leopoldo@fq.edu.uy [Laboratorio de Cristalografía, Estado Sólido y Materiales, DETEMA, Facultad de Química, UdelaR, Gral. Flores 2124, Montevideo (Uruguay)

    2015-08-15

    Nanocrystalline La{sub 0.6}Sr{sub 0.4}Fe{sub 0.8}Cu{sub 0.2}O{sub 3−δ} (LSFCu) material was synthetized by combustion method using EDTA as fuel/chelating agent and NH{sub 4}NO{sub 3} as combustion promoter. Structural characterization using thermodiffraction data allowed to determine a reversible phase transition at 425 °C from a low temperature R-3c phase to a high temperature Pm-3m phase and to calculate the thermal expansion coefficient (TEC) of both phases. Important characteristics for cathode application as electronic conductivity and chemical compatibility with Ce{sub 0.9}Gd{sub 0.1}O{sub 2−δ} (CGO) electrolyte were evaluated. LSFCu presented a p-type conductor behavior with maximum conductivity of 135 S cm{sup −1} at 275 °C and showed a good stability with CGO electrolyte at high temperatures. This work confirmed that as prepared LSFCu has excellent microstructural characteristics and an electrical conductivity between 100 and 60 S cm{sup −1} in the 500–700 °C range which is sufficiently high to work as intermediate temperature Solid Oxide Fuel Cells (IT-SOFCs) cathode. However a change in the thermal expansion coefficient consistent with a small oxygen loss process may affect the electrode-electrolyte interface during fabrication and operation of a SOFC. - Graphical abstract: Nanocrystalline La{sub 0.6}Sr{sub 0.4}Fe{sub 0.8}Cu{sub 0.2}O{sub 3−δ} was prepared by gel combustion and characterized by X-ray thermodiffraction and its conductivity was determined. The phase shows a reversible rhombohedral to cubic structural phase transition at 425 °C and a semiconductor to metallic phase transition at 275 °C. - Highlights: • LSFCu was prepared by gel combustion route using EDTA and NH{sub 4}NO{sub 3}. • LSFCu shows a reversible phase transition at 425 °C from R-3c to Pm-3m phase. • The sample has a maximum conductivity value of 135 S cm{sup −1} at 275 °C. • LSFCu shows a good chemical compatibility with CGO at 900 °C.

  1. Surface modification of pitch-based spherical activated carbon by CVD of NH{sub 3} to improve its adsorption to uric acid

    Energy Technology Data Exchange (ETDEWEB)

    Liu Chaojun [State Key Laboratory of Chemical Engineering, East China University of Science and Technology (ECUST), Shanghai 200237 (China); Liang Xiaoyi [State Key Laboratory of Chemical Engineering, East China University of Science and Technology (ECUST), Shanghai 200237 (China)], E-mail: xyliang@ecust.edu.cn; Liu Xiaojun; Wang Qin; Zhan Liang; Zhang Rui; Qiao Wenming; Ling Licheng [State Key Laboratory of Chemical Engineering, East China University of Science and Technology (ECUST), Shanghai 200237 (China)

    2008-08-30

    Surface chemistry of pitch-based spherical activated carbon (PSAC) was modified by chemical vapor deposition of NH{sub 3} (NH{sub 3}-CVD) to improve the adsorption properties of uric acid. The texture and surface chemistry of PSAC were studied by N{sub 2} adsorption, pH{sub PZC} (point of zero charge), acid-base titration and X-ray photoelectron spectroscopy (XPS). NH{sub 3}-CVD has a limited effect on carbon textural characteristics but it significantly changed the surface chemical properties, resulting in positive effects on uric acid adsorption. After modification by NH{sub 3}-CVD, large numbers of nitrogen-containing groups (especially valley-N and center-N) are introduced on the surface of PSAC, which is responsible for the increase of pH{sub PZC}, surface basicity and uric acid adsorption capacity. Pseudo-second-order kinetic model can be used to describe the dynamic adsorption of uric acid on PSAC, and the thermodynamic parameters show that the adsorption of uric acid on PSAC is spontaneous, endothermic and irreversible process in nature.

  2. Electrodeposited ZnIn{sub 2}S{sub 4} onto TiO{sub 2} thin films for semiconductor-sensitized photocatalytic and photoelectrochemical applications

    Energy Technology Data Exchange (ETDEWEB)

    Assaker, Ibtissem Ben, E-mail: ibtissem.ben-assaker@laposte.net [Laboratoire Photovoltaïque, Centre de Recherches et des Technologies de l’Energie Technopole borj cedria, Bp 95, Hammamm lif 2050 (Tunisia); Gannouni, Mounir; Naceur, Jamila Ben [Laboratoire Photovoltaïque, Centre de Recherches et des Technologies de l’Energie Technopole borj cedria, Bp 95, Hammamm lif 2050 (Tunisia); Almessiere, Munirah Abdullah; Al-Otaibi, Amal Lafy; Ghrib, Taher [Laboratory of Physical Alloys (LPA), College of Science, University of Dammam (Saudi Arabia); Shen, Shouwen [Advanced Analysis Unit, Technical Service Division Research & Development Center Saudi Aramco, Dhahran (Saudi Arabia); Chtourou, Radhouane [Laboratoire Photovoltaïque, Centre de Recherches et des Technologies de l’Energie Technopole borj cedria, Bp 95, Hammamm lif 2050 (Tunisia)

    2015-10-01

    Graphical abstract: - Highlights: • ZnIn{sub 2}S{sub 4} thin films was grown using electrodeposition route onto TiO{sub 2}/ITO coated glass substrate. • Study of the heterostructure ZnIn{sub 2}S{sub 4}/TiO{sub 2} thin films. • Photocatalytic activity of ZnIn{sub 2}S{sub 4}/TiO{sub 2} heterostructure under visible light irradiation. • High performance of Photoelectrochemical properties in the presence of the junction ZnIn{sub 2}S{sub 4}/TiO{sub 2}. - Abstract: In this study, ZnIn{sub 2}S{sub 4}/TiO{sub 2} heterostructure was successfully synthesized on ITO-coated glass substrates via a facile two-step process from aqueous solution. First, TiO{sub 2} thin film was prepared by sol–gel and deposited onto ITO coated glass substrate by spin-coating method. Then the zinc indium sulfide semiconductor was fabricated via electrodeposition technique onto TiO{sub 2}/ITO coated glass electrode. The X-ray diffraction patterns confirm that the heterostructure is mixed of both Anatase TiO{sub 2} and Rhombohedric ZnIn{sub 2}S{sub 4}. The scanning electron microscopy (SEM) images show that the morphology change with the deposition of ZnIn{sub 2}S{sub 4} over TiO{sub 2} thin film and a total coverage of the electrode surface was obtained. Optical absorption spectroscopy study of ZnIn{sub 2}S{sub 4}/TiO{sub 2} heterostructure exhibits a remarkable red-shift compared to the TiO{sub 2} and ZnIn{sub 2}S{sub 4} achieve the best efficiency of visible light absorption. Therefore, it is expected to apply to visible-light photocatalysis and solar cells. To investigate the effect of the heterojunction on the photocatalytic activity of ZnIn{sub 2}S{sub 4}/TiO{sub 2} thin films, photodegradation of methylene blue in the presence of ZnIn{sub 2}S{sub 4} was performed. ZnIn{sub 2}S{sub 4}/TiO{sub 2} heterostructure exhibited strong photocatalytic activity, and the degradation of methylene blue eached 91% after irradiation only for 4 h. Also, the study of the photocurrent density produced

  3. The importance of SO{sub 2} and SO{sub 3} for sulphation of gaseous KCl - An experimental investigation in a biomass fired CFB boiler

    Energy Technology Data Exchange (ETDEWEB)

    Kassman, Haakan [Vattenfall Power Consultant AB, Nykoeping (Sweden); Chalmers University of Technology, Department of Energy and Environment, Division of Energy Technology, Gothenburg (Sweden); Baefver, Linda [Technical Research Institute of Sweden, Energy Technology, Boraas (Sweden); Aamand, Lars-Erik [Chalmers University of Technology, Department of Energy and Environment, Division of Energy Technology, Gothenburg (Sweden)

    2010-09-15

    This paper is based on results obtained during co-combustion of wood pellets and straw in a 12 MW circulating fluidised bed (CFB) boiler. Elemental sulphur (S) and ammonium sulphate ((NH{sub 4}){sub 2}SO{sub 4}) were used as additives to convert the alkali chlorides (mainly KCl) to less corrosive alkali sulphates. Their performance was then evaluated using several measurement tools including, IACM (on-line measurements of gaseous alkali chlorides), a low-pressure impactor (particle size distribution and chemical composition of extracted fly ash particles), and deposit probes (chemical composition in deposits collected). The importance of the presence of either SO{sub 2} or SO{sub 3} for gas phase sulphation of KCl is also discussed. Ammonium sulphate performed significantly better than elemental sulphur. A more efficient sulphation of gaseous KCl was achieved with (NH{sub 4}){sub 2}SO{sub 4} even when the S/Cl molar ratio was less than half compared to sulphur. Thus the presence of gaseous SO{sub 3} is of greater importance than that of SO{sub 2} for the sulphation of gaseous KCl. (author)

  4. Solvothermal syntheses, crystal structures, and properties of lanthanide(III) thioarsenates [Ln(dien){sub 2}(μ-1κ,2κ{sup 2}-AsS{sub 4})]{sub n} (Ln==Sm, Eu, Gd) and [Ln(dien){sub 2}(1κ{sup 2}-AsS{sub 4})] (Ln==Tb, Dy, Ho)

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Fang; Tang, Chunying; Chen, Ruihong; Zhang, Yong; Jia, Dingxian, E-mail: jiadingxian@suda.edu.cn

    2013-10-15

    Solvothermal reactions of Ln{sub 2}O{sub 3}, As and S in diethylenetriamine (dien) at 170 °C for 6 days afforded two structural types of lanthanide thioarsenates with the general formulae [Ln(dien){sub 2}(μ-1κ,2κ{sup 2}-AsS{sub 4})]{sub n} [Ln=Sm(1), Eu(2), Gd(3)] and [Ln(dien){sub 2}(1κ{sup 2}-AsS{sub 4})] [Ln=Tb(4), Dy(5), Ho(6)]. The Ln{sub 2}O{sub 3} oxides were converted to [Ln(dien){sub 2}]{sup 3+} complex units in the solvothermal reactions. The As atom binds four S atoms, forming a tetrahedral AsS{sub 4} unit. In 1−3, the AsS{sub 4} units interconnect the [Ln(dien){sub 2}]{sup 3+} cations via Ln−S bonds as tridentate μ-1κ,2κ{sup 2}-AsS{sub 4} bridging ligands, resulting in the neutral coordination polymers [Ln(dien){sub 2}(μ-1κ,2κ{sup 2}-AsS{sub 4})]{sub n} (Ln1). In 4−6, the AsS{sub 4} units coordinate with the Ln{sup 3+} ion of [Ln(dien){sub 2}]{sup 3+} as 1κ{sup 2}-AsS{sub 4} chelating ligands to form neutral coordination compounds [Ln(dien){sub 2}(1κ{sup 2}-AsS{sub 4})] (Ln2). The Ln{sup 3+} ions are in nine- and eight-coordinated environments in Ln1 and Ln2, respectively. The formation of Ln1 and Ln2 is related with ionic size of the Ln{sup 3+} ions. Optical absorption spectra showed that 1−6 have potential use as semiconductors with the band gaps in the range 2.18−3.21 eV. - Graphical abstract: Two types of Ln-thioarsenates [Ln(dien){sub 2}(μ-1κ,2κ{sup 2}-AsS{sub 4})]{sub n} and [Ln(dien){sub 2}(1κ{sup 2}-AsS{sub 4})] were prepared by solvothermal methods and the soft Lewis basic AsS{sub 4}{sup 3–} ligand to Ln(III) centers with polyamine co-ligand was obtained. Display Omitted - Highlights: • Lanthanide thioarsenates were prepared by solvothermal methods. • The soft Lewis basic AsS{sub 4} ligand coordinate Ln{sup 3+} ions with coexistence polyamine ligands. • Two structural types of Ln-thioarsenates with structural turnover at Tb were obtained along Ln series. • The Ln-thioarsenates are potential semiconductors

  5. Variation of the Jahn-Teller distortion with pressure in the layered perovskite Rb{sub 2}CuCl{sub 4}: local and crystal compressibilities

    Energy Technology Data Exchange (ETDEWEB)

    Aguado, F [DCITIMAC, Facultad de Ciencias, Universidad de Cantabria, Santander 39005 (Spain); RodrIguez, F [DCITIMAC, Facultad de Ciencias, Universidad de Cantabria, Santander 39005 (Spain); Valiente, R [Departamento de Fisica Aplicada, Universidad de Cantabria, Santander 39005 (Spain); Hanfland, M [ESRF, BP220, 156 rue des Martires, 38043 Grenoble Cedex (France); Itie, J P [Universite Pierre et Marie Curie, B77 4 Place Jussieu 75252 Paris Cedex 05 (France)

    2007-08-29

    This work investigates the effect of pressure on the Jahn-Teller distortion (JTD) associated with the axially elongated CuCl{sub 6} octahedra in the A{sub 2}CuCl{sub 4} perovskite layer (A: Rb, CH{sub 3}NH{sub 3}, C{sub 2}H{sub 5}NH{sub 3}, C{sub 3}H{sub 7}NH{sub 3}). The aim is to elucidate whether pressure favours disappearance of the JTD in the antiferrodistortive (AFD) structure exhibited by Cu{sup 2+} within the layers or whether it induces tilts of the CuCl{sub 6} octahedra preserving the molecular distortion associated with the JT effect. We have carried out x-ray absorption (XAS) and x-ray diffraction (XRD) experiments under pressure along the compound series, whose interlayer distances at ambient pressure vary from 7.77 to 12.33 A. The use of both XAS and XRD techniques allows us a complete local- and crystal-structure characterization in Rb{sub 2}CuCl{sub 4} as a function of pressure in the 0-16 GPa range. We show that pressure reduces the axial (long) and equatorial (short) Cu-Cl distances, R{sub ax} and R{sub eq}, as well as the intralayer and interlayer Cu-Cu distances, d{sub Cu-Cu} and d{sub inter}. Interestingly, the variation of R{sub ax} is an order of magnitude bigger than that of the corresponding R{sub eq}, yielding a reduction of the JTD. However, no evidence of JTD suppression has been observed below 16 GPa. Pressure-induced CuCl{sub 6} tilting preserves the JTD in a wide pressure range. Estimates based on structural data suggest that JT suppression would occur at about 40 GPa.

  6. Co-precipitation in aqueous medium of La{sub 0.8}Sr{sub 0.2}Ga{sub 0.8}Mg{sub 0.2}O{sub 3-{delta}} via inorganic precursors

    Energy Technology Data Exchange (ETDEWEB)

    Pelosato, Renato; Cristiani, Cinzia; Dotelli, Giovanni; Latorrata, Saverio; Zampori, Luca [CMIC - Dipartimento di Chimica, Materiali e Ingegneria Chimica ' ' G. Natta' ' , Politecnico di Milano, P.zza Leonardo da Vinci 32, 20133 Milano (Italy); Ruffo, Riccardo [Dipartimento di Scienza dei Materiali, Universita di Milano-Bicocca, Via Cozzi 53, 20125 Milano (Italy)

    2010-12-15

    A simple and inexpensive co-precipitation route in aqueous medium is proposed to prepare La{sub 0.8}Sr{sub 0.2}Ga{sub 0.8}Mg{sub 02}O{sub 3-{delta}} ionic conductor (LSGM). Different synthetic procedures and operating parameters (i.e. nature and amount of the precipitating agents, HNO{sub 3} addition and temperature) have been evaluated in order to underline their influence on the composition and microstructure of the final phase. Intermediate and final products were characterized by Thermal-Gravimetry, IR-spectroscopy, X-ray Powder Diffraction, Rietveld analysis and Scanning Electron Microscopy. The electrical properties were measured by Impedance Spectroscopy in the temperature range 250-800 C. Slight variations of the synthetic procedure (such as precipitating agent amount or no HNO{sub 3} addition) have a considerable and detrimental effect on the ions losses and the subsequent achievement of the final phase. The use NH{sub 4}OH as an alternative precipitating agent is dramatically disadvantageous. Ions losses during precipitation must be controlled (i) to avoid understoichiometry in the LSGM phase and (ii) to prevent the formation of large amounts of secondary phases. In fact, both affect the total electrical conductivity. The use of large excess of (NH{sub 4}){sub 2}CO{sub 3} precipitating agent and the addition of HNO{sub 3} lead to the best material characterized by a rhombohedral structure, small amount of side phases, a relative density of 98% and a total conductivity of 6.44 x 10{sup -2} S cm{sup -1} at 800 C and 1.13 x 10{sup -2} S cm{sup -1} at 600 C. (author)

  7. Pseudo Jahn–Teller distortion for a tricyclic carbon sulfide (C{sub 6}S{sub 8}) and its suppression in S-oxygenated dithiine (C{sub 4}H{sub 4}(SO{sub 2}){sub 2})

    Energy Technology Data Exchange (ETDEWEB)

    Pratik, Saied Md.; Chowdhury, Chandra; Bhattacharjee, Rameswar; Jahiruddin, Sk.; Datta, Ayan, E-mail: spad@iacs.res.in

    2015-10-16

    Highlights: • DFT calculations show that sulfur rich cyclic molecules are generally distorted. • Such distortions are shown to arise from Pseudo Jahn–Teller (PJT) effects. • Low OMO–UMO gaps leads to strong vibronic instability for these systems. • Increasing the OMO–UMO gaps by substituting electronegative groups on the cyclic rings decreases PJT effects. • Suppressed PJT instability lead to planar sulfur rich cyclic molecules. - Abstract: The tricyclic carbon-sulfide, C{sub 6}S{sub 8} molecule containing two S-atoms in the 1,4-position of the central six-membered ring and one disulfide (S−S) and one thione (C=S) bond on the five membered rings on its either side (1) possesses a “butterfly flapping” type distorted ground state in the gas-phase and also in β-phase of the crystal. For the isolated molecule, better consideration of the S…S non-bonding interactions in the dithiine ring in the bent form at the M06-2X/6-31+G(d,p) level leads to a significant barrier for inversion of 2.4 kcal/mol which is 2–3 times more than that previously obtained by Weber and Dolg at the B3LYP/cc-pVTZ level due to underestimation of dispersion interactions at the B3LYP level. The origin of the distortion leading to lowering of symmetry for 1 (C{sub 2h} → C{sub 2}) is traced to vibronic mixing between the ground state (Ag) and the low lying excited states of A{sub u} symmetry through the a{sub u} normal mode, a (1A{sub g} + 1A{sub u} + 2A{sub u} + 3A{sub u}) × a{sub u} pseudo Jahn–Teller effect (PJTE) problem. Based on fitting of the ground state APES to the lowest root of the 4 × 4 secular determinant, we calculate the linear vibronic coupling constants (F{sub 0i}) between the relevant states. Similar in class to 1, the S-oxygenated derivative of dithiine, C{sub 4}H{sub 4}(SO{sub 2}){sub 2} (2) unlike most other dithiines, remains planar. The absence of the butterfly-type puckered structure in 2 is traced to the enhanced gap (Δ{sub 0}) and very small

  8. Experimental study of volatile-N conversion at O{sub 2}/CO{sub 2} atmosphere in a drop tube furnace

    Energy Technology Data Exchange (ETDEWEB)

    Cao, Huali; Sun, Shaozeng; Chen, Hao; Meng, Xianyu; Wang, Dong [Harbin Institute of Technology, Harbin (China). Combustion Engineering Research Inst.; Wall, Terry F. [Newcastle Univ., NSW (Australia). Chemical Engineering

    2013-07-01

    In coal combustion, NOx is largely formed from the oxidation of volatile nitrogen compounds such as HCN and NH{sub 3}. The experiments on the volatile-N conversion to NO at O{sub 2}/CO{sub 2} atmosphere were carried out in a drop tube furnace. The effects of the excess oxygen ratio {lambda} (0.6-1.4), temperature (1,000-1,300 C), O{sub 2}/CO{sub 2} ratio, and as well as CH{sub 4}/NH{sub 3} mole ratio were investigated. To further understand the importance of NO reburn during volatile combustion, experiments were also performed with different concentrations of background NO (0-950 ppm). The results show that volatile-N conversion to NO is sensitive to excess oxygen ratio {lambda} at strongly oxidizing atmosphere. For volatile combustion, there is an optimal temperature and inlet O{sub 2} concentration to minimize the volatile-N conversion to NO. The CH{sub 4}/NH{sub 3} mole ratio plays an important role on the NO formation under oxidizing atmosphere. High levels of background NO prohibit the volatile-N conversion to NO significantly as the volatile-N conversion ratio decreases by 19-36%. The reburn fractions of recycle NO in fuel-rich and fuel-lean condition are 14.8 and 9.8% at 1,200 C, respectively.

  9. Structural and optical properties of Cu{sub 2}ZnSnS{sub 4} thin film absorbers from ZnS and Cu{sub 3}SnS{sub 4} nanoparticle precursors

    Energy Technology Data Exchange (ETDEWEB)

    Lin, Xianzhong, E-mail: lin.xianzhong@helmholtz-berlin.de [Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, Hahn-Meitner-Platz 1, D-14109 Berlin (Germany); Kavalakkatt, Jaison [Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, Hahn-Meitner-Platz 1, D-14109 Berlin (Germany); Freie Universität Berlin, Berlin (Germany); Kornhuber, Kai; Levcenko, Sergiu [Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, Hahn-Meitner-Platz 1, D-14109 Berlin (Germany); Lux-Steiner, Martha Ch. [Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, Hahn-Meitner-Platz 1, D-14109 Berlin (Germany); Freie Universität Berlin, Berlin (Germany); Ennaoui, Ahmed, E-mail: ennaoui@helmholtz-berlin.de [Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, Hahn-Meitner-Platz 1, D-14109 Berlin (Germany)

    2013-05-01

    Cu{sub 2}ZnSnS{sub 4} (CZTS) has been considered as an alternative absorber layer to Cu(In,Ga)Se{sub 2} due to its earth abundant and environmentally friendly constituents, optimal direct band gap of 1.4–1.6 eV and high absorption coefficient in the visible range. In this work, we propose a solution-based chemical route for the preparation of CZTS thin film absorbers by spin coating of the precursor inks composed of Cu{sub 3}SnS{sub 4} and ZnS NPs and annealing in Ar/H{sub 2}S atmosphere. X-ray diffraction and Raman spectroscopy were used to characterize the structural properties. The chemical composition was determined by energy dispersive X-ray spectroscopy. Optical properties of the CZTS thin film absorbers were studied by transmission, reflection and photoluminescence spectroscopy.

  10. Synthesis and performance of Li{sub 3}(V{sub 1-x}Mg{sub x}){sub 2}(PO{sub 4}){sub 3} cathode materials

    Energy Technology Data Exchange (ETDEWEB)

    Dai, Changsong; Chen, Zhenyu; Jin, Haizu; Hu, Xinguo [School of Chemical Engineering and Technology, Harbin Institute of Technology, Harbin 150001 (China)

    2010-09-01

    In order to search for cathode materials with better performance, Li{sub 3}(V{sub 1-x}Mg{sub x}){sub 2}(PO{sub 4}){sub 3} (0, 0.04, 0.07, 0.10 and 0.13) is prepared via a carbothermal reduction (CTR) process with LiOH.H{sub 2}O, V{sub 2}O{sub 5}, Mg(CH{sub 3}COO){sub 2}.4H{sub 2}O, NH{sub 4}H{sub 2}PO{sub 4}, and sucrose as raw materials and investigated by X-ray diffraction (XRD), scanning electron microscopic (SEM) and electrochemical impedance spectrum (EIS). XRD shows that Li{sub 3}(V{sub 1-x}Mg{sub x}){sub 2}(PO{sub 4}){sub 3} (x = 0.04, 0.07, 0.10 and 0.13) has the same monoclinic structure as undoped Li{sub 3}V{sub 2}(PO{sub 4}){sub 3} while the particle size of Li{sub 3}(V{sub 1-x}Mg{sub x}){sub 2}(PO{sub 4}){sub 3} is smaller than that of Li{sub 3}V{sub 2}(PO{sub 4}){sub 3} according to SEM images. EIS reveals that the charge transfer resistance of as-prepared materials is reduced and its reversibility is enhanced proved by the cyclic votammograms. The Mg{sup 2+}-doped Li{sub 3}V{sub 2}(PO{sub 4}){sub 3} has a better high rate discharge performance. At a discharge rate of 20 C, the discharge capacity of Li{sub 3}(V{sub 0.9}Mg{sub 0.1}){sub 2}(PO{sub 4}){sub 3} is 107 mAh g{sup -1} and the capacity retention is 98% after 80 cycles. Li{sub 3}(V{sub 0.9}Mg{sub 0.1}){sub 2}(PO{sub 4}){sub 3}//graphite full cells (085580-type) have good discharge performance and the modified cathode material has very good compatibility with graphite. (author)

  11. Magnetic adsorbent constructed from the loading of amino functionalized Fe{sub 3}O{sub 4} on coordination complex modified polyoxometalates nanoparticle and its tetracycline adsorption removal property study

    Energy Technology Data Exchange (ETDEWEB)

    Ou, Jinzhao; Mei, Mingliang; Xu, Xinxin, E-mail: xuxx@mail.neu.edu.cn

    2016-06-15

    A magnetic polyoxometalates based adsorbent has been synthesized successfully through the loading of amino functionalized Fe{sub 3}O{sub 4} (NH{sub 2}-Fe{sub 3}O{sub 4}) on nanoparticle of a coordination complex modified polyoxometalates (CC/POMNP). FTIR illustrate there exist intense hydrogen bonds between NH{sub 2}-Fe{sub 3}O{sub 4} and CC/POMNP, which keep the stability of this adsorbent. At room temperature, this adsorbent exhibits ferromagnetic character with saturation magnetization of 8.19 emu g{sup −1}, which provides prerequisite for fast magnetic separation. Water treatment experiment illustrates this POM based magnetic adsorbent exhibits high adsorption capacity on tetracycline. The adsorption process can be described well with Temkin model, which illustrates the interaction between adsorbent and tetracycline plays the dominated role in tetracycline removal. The rapid, high efficient tetracycline adsorption ability suggests this POM based magnetic adsorbent exhibits promising prospect in medical and agriculture waste water purification. A magnetic polyoxometalates based adsorbent, which exhibits excellent tetracycline adsorption removal property has been synthesized through the loading of NH{sub 2}-Fe{sub 3}O{sub 4} on coordination complex modified polyoxometalates - Graphical abstract: A magnetic polyoxometalates based adsorbent, which exhibits excellent tetracycline adsorption removal property has been synthesized through the loading of NH{sub 2}-Fe{sub 3}O{sub 4} on coordination complex modified polyoxometalate. Display Omitted - Highlights: • A POM based magnetic adsorbent was fabricated through the loading of NH{sub 2}-Fe{sub 3}O{sub 4} on POM nanoparticle. • This adsorbent possesses excellent tetracycline adsorption property. • Saturation magnetization value of this adsorbent is 8.19 emug−1, which is enough for magnetic separation.

  12. Pr{sub 3}S{sub 2}Cl{sub 2}[AsS{sub 3}]: a praseodymium(III) sulfide chloride thioarsenate(III) with double chains of condensed [SPr{sub 4}]{sup 10+} tetrahedra

    Energy Technology Data Exchange (ETDEWEB)

    Kang, Dong-Hee [Institute for Inorganic Chemistry, University of Stuttgart (Germany); Department of Chemistry, University of Waterloo, ON (Canada); Korea Research Institute of Standards and Science (KRISS), Daejeon (Korea, Republic of); Ledderboge, Florian; Schleid, Thomas [Institute for Inorganic Chemistry, University of Stuttgart (Germany); Kleinke, Holger [Department of Chemistry, University of Waterloo, ON (Canada)

    2015-02-15

    Single crystals of Pr{sub 3}S{sub 2}Cl{sub 2}[AsS{sub 3}] were obtained by reacting praseodymium sesquisulfide and trichloride with arsenic and sulfur (molar ratio: 7:4:6:9) in torch-sealed evacuated silica ampoules at 850 C for a week and subsequent slow cooling to room temperature. The transparent, pale yellowish green platelets crystallize monoclinically (Pr{sub 3}S{sub 2}Cl{sub 2}[AsS{sub 3}]: a = 2190.96(9) pm, b = 685.49(3) pm, c = 701.87(3) pm, β = 98.752(3) ) in the non-centrosymmetric space group Cc with Z = 4. The crystal structure of Pr{sub 3}S{sub 2}Cl{sub 2}[AsS{sub 3}] comprises three crystallographically different Pr{sup 3+} cations. (Pr1){sup 3+} and (Pr2){sup 3+} exhibit bicapped trigonal prismatic environments of five sulfur and three chlorine atoms (C.N. = 8) each, whereas only seven sulfur atoms arranged as capped trigonal prism (C.N. = 7) are present in the case of (Pr3){sup 3+}. Two of the five crystallographically different sulfur atoms (S1 and S2) are coordinated by four Pr{sup 3+} cations, each in the shape of slightly distorted [SPr{sub 4}]{sup 10+} tetrahedra (d(S-Pr) = 278-294 pm). Hence, the crystal structure of Pr{sub 3}S{sub 2}Cl{sub 2}[AsS{sub 3}] contains double chains with the composition {sup 1}{sub ∞}{[S_2Pr_3]"5"+}, consisting of two parallel edge-fused chains of anti-SiS{sub 2}-analogous single strands {sup 1}{sub ∞}{[SPr_2]"4"+}, formed by trans-edge sharing [SPr{sub 4}]{sup 10+} tetrahedra. The arrangement of the {sup 1}{sub ∞}{[S_2Pr_3]"5"+} double chains running along [001] can be described as a hexagonal rod-packing. Chloride anions (Cl1 and Cl2) as well as the isolated, ψ{sup 1}-tetrahedral thioarsenate(III) groups [AsS{sub 3}]{sup 3-} (d(As-S) = 228-229 pm) consisting of three sulfur atoms (S3, S4, and S5) and an As{sup 3+} cation carrying a stereochemically active non-bonding electron pair take care of the three-dimensional interconnection and the charge balance of the {sup 1}{sub ∞}{[S_2Pr_3]"5"+} double

  13. Integrated dry NO{sub x}/SO{sub 2} emissions control system: integrated system test report

    Energy Technology Data Exchange (ETDEWEB)

    Smith, R.A.; Muzio, L.J. [Fossil Energy Research Corp., Laguna Hills, CA (United States); Hunt, T. [Public Service Co. of Colorado, Denver, CO (United States)

    1997-04-01

    The DOE sponsored Integrated Dry NO{sub x}/SO{sub 2} Emissions Control System Program, is a Clean Coal Technology III demonstration, being conducted by Public Service Company of Colorado. The test site is Arapahoe Generating Station Unit 4, a 100 MWe, down-fired utility boiler burning a low-sulfur Western coal. The project goal is to demonstrate up to 70 percent reductions in NO{sub x} and SO{sub 2} emissions through the integration of: (1) down-fired low NO{sub x} burners with overfire air; (2) Selective Non-Catalytic Reduction (SNCR) for additional NO{sub x} removal; and (3) Dry Sorbent Injection (DSI) and duct humidification for SO{sub 2} removal. This report documents the final phase of the test program, in which the overall performance of the integrated system was evaluated. Previous testing has shown that the goal of 70 percent NO{sub x} removal was easily achieved with the combination of low-NO{sub x} burners, overfire air, and urea-based SNCR. Similarly, the ability of the sodium-based DSI system to achieve 70 percent SO{sub 2} removal was also demonstrated previously. The integrated tests demonstrated the synergistic benefit of operating the SNCR and sodium-based DSI systems concurrently. With the automatic control system set to limit the NH{sub 3} emissions to less than 8 ppm, the NO{sub 2} emissions from the sodium-based DSI system were reduced by nominally 50 percent compared to operation with the DSI system alone. Comparably, the combined operation reduced NH{sub 3} emissions, as reflected by a higher urea injection rate for a fixed NH{sub 3} emission limit. With combined DSI and SNCR operation, an ammonia odor problem was encountered around the Unit 4 ash silo (this did not occur with the SNCR system operated alone at comparable NH{sub 3} slip levels). This odor problem is attributed to the sodium changing the rate at which NH{sub 3} is released from the ash when it is wetted for truck transport to the disposal site.

  14. Electron pairing analysis of the Fischer-type chromium-carbene complexes (CO){sub 5}Cr=C(X)R (X=H, OH, OCH{sub 3}, NH{sub 2}, NHCH{sub 3} and R=H, CH{sub 3}, CH=CH{sub 2}, Ph, C-CH )

    Energy Technology Data Exchange (ETDEWEB)

    Poater, Jordi; Cases, Montserrat; Fradera, Xavier; Duran, Miquel; Sola, Miquel

    2003-10-15

    The electron-pair density distributions of a series of 25 Fischer carbene complexes of the type (CO){sub 5}Cr=C(X)R (X=H, OH, OCH{sub 3}, NH{sub 2}, NHCH{sub 3} and R=H, CH{sub 3}, CH=CH{sub 2}, Ph, C-CH) are analyzed using the Atoms in Molecules theory. Localization and delocalization indices are used to characterize the electron pairing taking place in the Cr=C---X moiety in these complexes. Electron delocalization between the Cr and C atoms and between the C atom and the X group are related to the {pi}-donor strength of the X group and the degree of back-donation between the chromium pentacarbonyl and the carbene fragments. The results obtained with the Atoms in Molecules theory complement those obtained in a previous study by means of energy and charge decomposition analyses. Electron delocalization between the Cr atom and the X group is consistent with the hypothesis of a weak 3-center 4-electron bonding interaction in the Cr=C-X group of atoms. Except for X=H, {delta}(Cr,X) increases with the decrease of the {pi}-donor character of the X group.

  15. Obtention of agricultural gypsum traced on {sup 34} S (Ca{sup 34} SO{sub 4}.2H{sub 2}O), by chemical reaction between H{sub 2}{sup 34} SO{sub 4} and Ca(OH){sub 2}; Obtencao do gesso agricola marcado no {sup 34} S (Ca{sup 34} SO{sub 4}.2H{sub 2}O), por reacao quimica entre o H{sub 2}{sup 34} SO{sub 4} e Ca(OH){sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Rossete, Alessandra L.R.M.; Bendassolli, Jose A.; Ignoto, Raquel de Fatima; Batagello, Hugo Henrique [Centro de Energia Nuclear na Agricultura (CENA), Piracicaba, SP (Brazil). Lab. de Isotopos Estaveis

    2002-07-01

    The gypsum (CaSO{sub 4}.2H{sub 2}O) has double function in the soil: as source of calcium and sulfur and reducing agent of aluminum saturation. The sulfur for the plants has acting in the vital functions and it is proven fact increase of the S deficiency in Brazilian soils. The isotope tracer {sup 34} S can elucidate important aspects in the sulfur cycle. The Ca{sup 34} SO{sub 4}.2H{sub 2}O was obtained by chemical reaction between Ca(OH){sub 2} and H{sub 2}{sup 34} SO{sub 4} solution. The acid was obtained by chromatography ionic change, using cationic resin Dowex 50WX8 and Na{sub 2}{sup 34} SO{sub 4} solution. The reaction was realized under slow agitation. After the reaction, the precipitate was separated and dried in ventilated stove at 60 deg C temperature. The Mass of the Ca{sup 34} SO{sub 4}.2H{sub 2}O produced was determined by method gravimetric. This way, a system contends resin 426 cm{sup 3}, considering volume of 2.2 liters can be obtained a solution contends 44.2 g of H{sub 2}{sup 34} SO{sub 4}, theoretically could be produced 78.0 g of Ca{sup 34} SO{sub 4}.2H{sub 2}O approximately. With results of the tests were verified that there was not total precipitation of the Ca{sup 34}SO{sub 4}.2H{sub 2}O. Were produced 73.7{+-} 0.6 g of Ca{sup 34} SO{sub 4}.2H{sub 2}O representing average income 94.6{+-}0.8 %. The purity of the produced CaSO{sub 4}.2H{sub 2}O was 98%. (author)

  16. An Efficient, Solvent-Free Process for Synthesizing Anhydrous MgCl<sub>2sub>

    Energy Technology Data Exchange (ETDEWEB)

    Motkuri, Radha K.; Vemuri, Venkata Rama S.; Barpaga, Dushyant; Schaef, Herbert T.; Loring, John S.; Martin, Paul F.; Lao, David; Nune, Satish K.; McGrail, Bernard P.

    2018-01-02

    A new efficient and solvent-free method for the synthesis of anhydrous MgCl2 from its hexahydrate is proposed. Fluidized dehydration of MgCl<sub>2sub>·6H<sub>2sub>O feedstock at 200 °C in a porous bed reactor yields MgCl2·nH2O (0 < n < 1), which has a similar diffraction pattern as activated MgCl2. The MgCl<sub>2sub>·nH>2sub>O is then ammoniated directly using liquefied NH>3sub> in the absence of solvent to form MgCl<sub>2sub>·6NH>3sub>. Calcination of the hexammoniate complex at 300 °C then yields anhydrous MgCl<sub>2sub>. Both dehydration and deammoniation were thoroughly studied using in situ as well as ex situ characterization techniques. Specifically, a detailed understanding of the dehydration process was monitored by in situ PXRD and in situ FTIR techniques where formation of salt with nH>2sub>O (n = 4, 2, 1, <1) was characterized. Given the reduction in thermal energy required to produce dehydrated feedstock with this method compared with current strategies, significant cost benefits are expected. Overall, the combined effect of activation, macroporosity, and coordinated water depletion allows the formation of hexammoniate without using solvent, thus minimizing waste formation.

  17. Chalcogenidosilicates: Ba/sub 2/SiTe/sub 4/ and Ba/sub 2/SiSe/sub 4/

    Energy Technology Data Exchange (ETDEWEB)

    Brinkmann, C; Eisenmann, B; Schaefer, H [Technische Hochschule Darmstadt (Germany, F.R.). Fachbereich Anorganische Chemie und Kernchemie

    1985-05-01

    The new compounds Ba/sub 2/SiSe/sub 4/ and Ba/sub 2/SiTe/sub 4/ crystallize in the monoclinic system, space group: P2/sub 1//m (No. 11) with the lattice constants Ba/sub 2/SiSe/sub 4/: a = 918.4(5) pm, b = 703.3(3) pm, c = 687.2(3) pm, ..beta.. = 109.2(1)/sup 0/, Ba/sub 2/SiTe/sub 4/: a = 965.0(5) pm, b = 762.6(3) pm, c = 746.6(3) pm, ..beta.. = 108.9(1)/sup 0/. Both compounds are isotypic to the Sr/sub 2/GeS/sub 4/ structure. Ba/sub 2/SiTe/sub 4/ is the first o-telluridosilicate with discrete SiTe/sub 4//sup 4 -/ anions.

  18. New high-pressure polymorph of In{sub 2}S{sub 3} with defect Th{sub 3}P{sub 4}-type structure

    Energy Technology Data Exchange (ETDEWEB)

    Lai, Xiaojing; Zhu, Feng; Wu, Ye; Huang, Rong [Key Laboratory of Orogenic Belts and Crustal Evolution, MOE, Peking University, Beijing 100871 (China); School of Earth and Space Sciences, Peking University, Beijing 100871 (China); Wu, Xiang, E-mail: xiang.wu@pku.edu.cn [Key Laboratory of Orogenic Belts and Crustal Evolution, MOE, Peking University, Beijing 100871 (China); School of Earth and Space Sciences, Peking University, Beijing 100871 (China); Zhang, Qian [Key Laboratory of Orogenic Belts and Crustal Evolution, MOE, Peking University, Beijing 100871 (China); School of Earth and Space Sciences, Peking University, Beijing 100871 (China); Yang, Ke [Shanghai Synchrotron Radiation Facility, Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201204 (China); Qin, Shan, E-mail: sqin@pku.edu.cn [Key Laboratory of Orogenic Belts and Crustal Evolution, MOE, Peking University, Beijing 100871 (China); School of Earth and Space Sciences, Peking University, Beijing 100871 (China)

    2014-02-15

    The high pressure behavior of β-In{sub 2}S{sub 3} (I4{sub 1}/amd and Z=16) has been studied by in situ synchrotron radiation X-ray diffraction combined with diamond anvil cell up to 71.7 GPa. Three pressure-induced phase transitions are evidenced at ∼6.6 GPa, ∼11.1 GPa at room temperature and 35.6 GPa after the high-temperature annealing using a portable laser heating system. The new polymorph of In{sub 2}S{sub 3} at 35.6 GPa is assigned to the denser cubic defect Th{sub 3}P{sub 4} structure (I4¯3d and Z=5.333), whose unit-cell parameters are a=7.557(1) Å and V=431.6(2) Å{sup 3}. The Th{sub 3}P{sub 4}-type phase can be stable at least up to 71.7 GPa and cannot be preserved at ambient pressure. The pressure–volume relationship is well described by the second-order Birch–Murnaghan Equation of State, which yields B{sub 0}=63(3) GPa and B{sub 0}′=4 (fixed) for the β-In{sub 2}S{sub 3} phase and B{sub 0}=87(3) GPa and B{sub 0}′=4 (fixed) for the defect Th{sub 3}P{sub 4}-type phase respectively. - Graphical abstract: The structure and Rietveld refinement of new polymorph the defect Th{sub 3}P{sub 4}-type In{sub 2}S{sub 3}. This structure was observed at 35.6 GPa after laser heating by X-ray diffraction. Display Omitted - Highlights: Three pressure-induced phase transitions of β-In{sub 2}S{sub 3} were observed. β-In{sub 2}S{sub 3} was stable up to 6.6 GPa. The defect Th{sub 3}P{sub 4}-type In{sub 2}S{sub 3} was identified at 35.6 GPa after laser heating and was stable up to 71.7 GPa. Elastic properties of β-In{sub 2}S{sub 3} and Th{sub 3}P{sub 4}-type In{sub 2}S{sub 3} are well presented by Birch–Murnaghan EoS.

  19. Photoluminescence of rare-earth-doped Ca{sub 4}Ga{sub 2}S{sub 7}; Fotolyuminestsentsiya Ca{sub 4}Ga{sub 2}S{sub 7}:RZEh

    Energy Technology Data Exchange (ETDEWEB)

    Tagiev, B G; Tagiev, O B; Dzhabbarov, R B; Musaeva, N N; Kasumov, U F [Inst. Fiziki im. G.M. Abdullaeva AN Azerbajdzhana, Baku (Azerbaijan)

    2001-12-01

    One obtained Ca{sub 4}Ga{sub 2}S{sub 7}:REM crystals and studied their photoluminescent (PL) properties. One used Nd, Ce, Pr and Tb as promoters. It is shown that in all investigated crystals one observed PL intensity maximums at {lambda} 543 nm that result from intracentre transitions of Nd{sup 3+} ions. The excitation energy is effectively transferred nonradiatingly from Ce{sup 3+}, Pr{sup 3+}, Tb{sup 3+} ions to Nd{sup 3+} ion. In the case, Ce{sup 3+}, Pr{sup 3+}, Tb{sup 3+} are the effective ions-sensitizers.

  20. Thermally fabricated MoS{sub 2}-graphene hybrids as high performance anode in lithium ion battery

    Energy Technology Data Exchange (ETDEWEB)

    Srivastava, S.K., E-mail: sunil111954@yahoo.co.uk [Department of Chemistry, Indian Institute of Technology, Kharagpur, 721302 (India); Kartick, B. [Department of Chemistry, Indian Institute of Technology, Kharagpur, 721302 (India); Choudhury, S. [Department of Nanostructured Materials, Leibniz-Institut für Polymerforschung Dresden e.V. (IPF Dresden), Hohe Strasse 6, 01069, Dresden (Germany); Stamm, M. [Department of Nanostructured Materials, Leibniz-Institut für Polymerforschung Dresden e.V. (IPF Dresden), Hohe Strasse 6, 01069, Dresden (Germany); Technische Universität Dresden, Physical Chemistry of Polymer Materials, 01062, Dresden (Germany)

    2016-11-01

    MoS{sub 2}-reduced graphene oxide (MoS{sub 2}-rGO: where rGO = 0, 1, 3, 5, 7 and 10 wt%) hybrids have been fabricated using (NH{sub 4}){sub 2}MoS{sub 4} and graphite oxide as single source precursors of MoS{sub 2} and thermally exfoliated reduced graphene oxide respectively. These individual precursors were initially subjected to grinding for 30 min followed by heating at 1200 °C for 15 min and characterized. X-ray diffraction (XRD), field emission scanning electron microscopy (FESEM) and high resolution transmission electron microscopy (HRTEM) confirmed co-dispersion of MoS{sub 2} on thermally exfoliated graphite oxide. Electrochemical studies of these hybrids as anode materials showed that MoS{sub 2}-rGO (7 wt%) exhibited superior reversible capacity, cycling stability, enhanced rate performance (780 mAhg{sup −1}) and rate capability (880 mAhg{sup −1}) over pristine MoS{sub 2} and other hybrids. - Highlights: • MoS{sub 2}-graphene hybrids are synthesized by high temperature from individual precursors. • These hybrids have been used as anode material in LIB. • MoS{sub 2}-graphene (7 wt%) exhibited superior reversible capacity and cycling stability. • It showed high rate performance (780 mA h g{sup −1}) and rate capability (880 mA h g{sup −1}). • Enhanced performance at lower graphene makes it most attractive anode material in LIB.

  1. Calcium stanate (CaSnO{sub 3}) doped with Fe{sup 3+}, Co{sup 2+} ou Cu{sup 2+} applied in the photodegradation of Remazol Golden Yellow and in the reduction of NO with CO or NH{sub 3}; Estanatos de calcio (CaSnO{sub 3}) dopados com Fe{sup 3+}, Co{sup 2+} ou Cu{sup 2+} aplicados na fotodegradacao de Remazol Amarelo Ouro e na reducao de NO com CO ou NH{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Santos, Guilherme Leocardio Lucena dos

    2017-11-01

    Calcium stannate, CaSnO{sub 3}, is orthorhombic perovskite-type that presents technological applications as catalysts and photocatalysts. In this work, undoped CaSnO{sub 3} and doped with Fe{sup 3+}, Co{sup 2+} or Cu{sup 2+} were obtained by the modified Pechini method and applied in photodegradation of the textile dye Remazol Golden Yellow and as catalysts in the reduction reaction of nitrogen monoxide (NO). Furthermore, these materials were deposited on the ZrO{sub 2} support or Pd{sup 2+}-doped or Pd impregnated and evaluated in the reduction of NO with CO and NO with NH{sub 3}. The catalysts were characterized by thermogravimetric analysis (TG/DTA), X-ray diffraction (XRD), ultraviolet-visible spectroscopy (UV-Vis), infrared spectroscopy (IR), Raman spectroscopy, analysis of the surface area by the BET method, scanning electron microscopy with field emission (FE-SEM) and transmission electron microscopy (TEM). XRD patterns showed a small change in the long range-order for the doped samples due to partial substitution of cations. The Raman spectra indicated that the incorporation of Fe{sup 3+}, Co{sup 2+} and Cu{sup 2+} in the CaSnO{sub 3} lattice promoted a symmetry breaking, which was confirmed by the change of the band gap values of the samples. The photocatalytic tests of RNL dye were performed in the reactor using a UVC lamp (λ = 254 nm). The catalytic tests were carried out in a reactor containing a gaseous mixture with stoichiometric amounts of nitrogen monoxide (NO) and carbon monoxide (CO) in helium in the temperature range of 300 °C to 700 °C or in a reactor containing a mixture of NO and ammonia (NH{sub 3}) in helium in the temperature range of 250 °C to 500 °C. The results of the photocatalytic evaluation showed that CaSnO{sub 3} doping with transition metals increased the photocatalytic efficiency of the material, especially for the Cu{sup 2+} (76% of discoloration), which was related to the while the decrease in the intensity of the

  2. Structural and elastic properties of defect chalcopyrite HgGa{sub 2}S{sub 4} under high pressure

    Energy Technology Data Exchange (ETDEWEB)

    Gomis, O., E-mail: osgohi@fis.upv.es [Centro de Tecnologías Físicas: Acústica, Materiales y Astrofísica, MALTA Consolider Team, Universitat Politècnica de València, 46022 València (Spain); Santamaría-Pérez, D. [Departamento de Física Aplicada-ICMUV, MALTA Consolider Team, Universitat de València, Edificio de Investigación, C/Dr. Moliner 50, Burjassot, 46100 València (Spain); Departamento de Química Física I, Universidad Complutense de Madrid, MALTA Consolider Team, Avenida Complutense s/n, 28040 Madrid (Spain); Vilaplana, R.; Luna, R. [Centro de Tecnologías Físicas: Acústica, Materiales y Astrofísica, MALTA Consolider Team, Universitat Politècnica de València, 46022 València (Spain); Sans, J.A.; Manjón, F.J. [Instituto de Diseño para la Fabricación y Producción Automatizada, MALTA Consolider Team, Universitat Politècnica de València, 46022 València (Spain); Errandonea, D. [Departamento de Física Aplicada-ICMUV, MALTA Consolider Team, Universitat de València, Edificio de Investigación, C/Dr. Moliner 50, Burjassot, 46100 València (Spain); and others

    2014-01-15

    Highlights: • Single crystals of HgGa{sub 2}S{sub 4} with defect-chalcopyrite (DC) structure were synthesized. • High-pressure X-ray diffraction in DC-HgGa{sub 2}S{sub 4} was performed. • Equation of state of DC-HgGa{sub 2}S{sub 4} determined (bulk modulus of 48.4 GPa). • Calculated elastic constants of DC-HgGa{sub 2}S{sub 4} reported at different pressures. • DC-HgGa{sub 2}S{sub 4} becomes mechanically unstable above 13.8 GPa. -- Abstract: In this work, we focus on the study of the structural and elastic properties of mercury digallium sulfide (HgGa{sub 2}S{sub 4}) at high pressures. This compound belongs to the family of AB{sub 2}X{sub 4} ordered-vacancy compounds and exhibits a tetragonal defect chalcopyrite structure. X-ray diffraction measurements at room temperature have been performed under compression up to 15.1 GPa in a diamond anvil cell. Our measurements have been complemented and compared with ab initio total energy calculations. The axial compressibility and the equation of state of the low-pressure phase of HgGa{sub 2}S{sub 4} have been experimentally and theoretically determined and compared to other related ordered-vacancy compounds. The pressure dependence of the theoretical cation–anion and vacancy-anion distances and compressibilities in HgGa{sub 2}S{sub 4} are reported and discussed in comparison to other related ordered-vacancy compounds. Finally, the pressure dependence of the theoretical elastic constants and elastic moduli of HgGa{sub 2}S{sub 4} has been studied. Our calculations indicate that the low-pressure phase of HgGa{sub 2}S{sub 4} becomes mechanically unstable above 13.8 GPa.

  3. Characterisation of Cu{sub 2}ZnSnS{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Stehr, Jan E.; Hofmann, Detlev M.; Meyer, Bruno K. [1. Physics Institute, Justus-Liebig-University Giessen, Heinrich-Buff-Ring 16, 35392 Giessen (Germany); Zutz, Folker; Chory, Christine; Riedel, Ingo; Parisi, Juergen [Institut fuer Physik, Carl von Ossietzky Universitaet Oldenburg, Carl-von-Ossietzky-Strasse 9-11, 26129 Oldenburg (Germany)

    2011-07-01

    Cu{sub 2}ZnSnS{sub 4} (CZTS) is an interesting material for thin film photovoltaic applications. It has a band gap energy in the required range ({proportional_to}1.5 eV) and avoids the cost intensive Indium being part of the solar-cell-absorbers based in CuInS{sub 2}. We investigated CZTS nanoparticles prepared by wet chemistry and deposited in the form of thin films on glass substrates by optical absorption and magnetic resonance spectroscopies. Optical absorption starts at about 1.3 eV which indicates that some centres causing sub-band-gap absorption are present in the material. Low temperature EPR spectra reveal the presence of Cu{sup 2+} by the observation of the typical 4 line spectrum caused by the hyperfine splitting. Regarding the precursors used for synthesis one expects copper to be in the valence state of 1 (Cu{sup +}) thus the result may give a first experimental hint on the origin of the intrinsic p-type conductivity of the material.

  4. High temperature neutron powder diffraction study of the Cu{sub 12}Sb{sub 4}S{sub 13} and Cu{sub 4}Sn{sub 7}S{sub 16} phases

    Energy Technology Data Exchange (ETDEWEB)

    Lemoine, Pierric, E-mail: pierric.lemoine@univ-rennes1.fr [Institut des Sciences Chimiques de Rennes, UMR-CNRS 6226, 263 Avenue du Général Leclerc, CS 74205, 35042 Rennes Cedex (France); Bourgès, Cédric; Barbier, Tristan [Laboratoire CRISMAT, UMR-CNRS 6508, ENSICAEN, 6 Boulevard du Maréchal Juin, 14050 Caen Cedex 04 (France); Nassif, Vivian [CNRS Institut NEEL, F-38000 Grenoble (France); Université de Grenoble Alpes, Institut NEEL, F-38000 Grenoble (France); Cordier, Stéphane [Institut des Sciences Chimiques de Rennes, UMR-CNRS 6226, 263 Avenue du Général Leclerc, CS 74205, 35042 Rennes Cedex (France); Guilmeau, Emmanuel [Laboratoire CRISMAT, UMR-CNRS 6508, ENSICAEN, 6 Boulevard du Maréchal Juin, 14050 Caen Cedex 04 (France)

    2017-03-15

    Ternary copper-containing sulfides Cu{sub 12}Sb{sub 4}S{sub 13} and Cu{sub 4}Sn{sub 7}S{sub 16} have attracted considerable interest since few years due to their high-efficiency conversion as absorbers for solar energy and promising thermoelectric materials. We report therein on the decomposition study of Cu{sub 12}Sb{sub 4}S{sub 13} and Cu{sub 4}Sn{sub 7}S{sub 16} phases using high temperature in situ neutron powder diffraction. Our results obtained at a heating rate of 2.5 K/min indicate that: (i) Cu{sub 12}Sb{sub 4}S{sub 13} decomposes above ≈792 K into Cu{sub 3}SbS{sub 3}, and (ii) Cu{sub 4}Sn{sub 7}S{sub 16} decomposes above ≈891 K into Sn{sub 2}S{sub 3} and a copper-rich sulfide phase of sphalerite ZnS-type structure with an assumed Cu{sub 3}SnS{sub 4} stoichiometry. Both phase decompositions are associated to a sulfur volatilization. While the results on Cu{sub 12}Sb{sub 4}S{sub 13} are in fair agreement with recent published data, the decomposition behavior of Cu{sub 4}Sn{sub 7}S{sub 16} differs from other studies in terms of decomposition temperature, thermal stability and products of reaction. Finally, the crystal structure refinements from neutron powder diffraction data are reported and discussed for the Cu{sub 4}Sn{sub 7}S{sub 16} and tetrahedrite Cu{sub 12}Sb{sub 4}S{sub 13} phases at 300 K, and for the high temperature form of skinnerite Cu{sub 3}SbS{sub 3} at 843 K. - Graphical abstract: In situ neutron powder diffraction data (heating rate of 2.5 K/min) indicates that (i) the ternary Cu{sub 12}Sb{sub 4}S{sub 13} phase is stable up to 792 K and decomposes at higher temperature into Cu{sub 3}SbS{sub 3} and Cu{sub 1.5}Sb{sub 0.5}S{sub 2}, and (ii) the Cu{sub 4}Sn{sub 7}S{sub 16} phase is stable up to 891 K and decomposes at higher temperature into Sn{sub 2}S{sub 3} and a cubic phase of sphalerite ZnS-type structure. Sulfur volatilization likely occurs in order to balance the overall stoichiometry.

  5. Comparative first-principles analysis of undoped and Co{sup 2+}-doped {alpha}-ZnAl{sub 2}S{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Brik, M.G., E-mail: brik@fi.tartu.ee [Institute of Physics, University of Tartu, Riia 142, Tartu 51014 (Estonia); Nazarov, M. [School of Materials and Mineral Resources Engineering, Universiti Sains Malaysia, 14300 Nibong Tebal, Penang (Malaysia); Institute of Applied Physics, Academiei Street 5, Chisinau MD-2028, Republic of Moldova (Moldova, Republic of); Ahmad Fauzi, M.N. [School of Materials and Mineral Resources Engineering, Universiti Sains Malaysia, 14300 Nibong Tebal, Penang (Malaysia); Kulyuk, L.; Anghel, S. [Institute of Applied Physics, Academiei Street 5, Chisinau MD-2028, Republic of Moldova (Moldova, Republic of); Sushkevich, K. [Moldova State University, Mateevici Street 60, Chisinau MD-2009, Republic of Moldova (Moldova, Republic of); Boulon, G. [Physical Chemistry of Luminescent Materials, Claude Bernard Lyon 1 University, UMR 5620 CNRS, La Doua, 69622 Villeurbanne (France)

    2013-02-15

    Highlights: Black-Right-Pointing-Pointer Structural, electronic, and optical properties of {alpha}-ZnAl{sub 2}S{sub 4}:Co{sup 2+} were calculated. Black-Right-Pointing-Pointer Ab initio and crystal field methods were used in all calculations. Black-Right-Pointing-Pointer Position of the Co{sup 2+} energy levels in the host band gap was estimated. - Abstract: The experimental and theoretical studies of the optical properties of pure {alpha}-ZnAl{sub 2}S{sub 4} and {alpha}-ZnAl{sub 2}S{sub 4}:Co{sup 2+} crystals were carried out. The ab initio and crystal field calculations of the structural and optical properties of {alpha}-ZnAl{sub 2}S{sub 4}:Co{sup 2+} were compared with the corresponding experimental data. It was shown that the lowest cobalt 3d states are located at about 0.5 eV above the valence band's top. The complete energy level scheme of the {alpha}-ZnAl{sub 2}S{sub 4}:Co{sup 2+} system, which includes the host's electronic band structure and impurity ion's energy levels, was suggested on the basis of the performed calculations.

  6. Systems Li[sub 2]B[sub 4]O[sub 7] (Na[sub 2]B[sub 4]O[sub 7], K[sub 2]B[sub 4]O[sub 7])-N[sub 2]H[sub 3]H[sub 4]OH-H[sub 2]O at 25 deg C. Sistemy Li[sub 2]B[sub 4]O[sub 7] (Na[sub 2]B[sub 4]O[sub 7], K[sub 2]B[sub 4]O[sub 7])-N[sub 2]H[sub 3]H[sub 4]OH-H[sub 2]O pri 25 grad S

    Energy Technology Data Exchange (ETDEWEB)

    Skvortsov, V G; Sadetdinov, Sh V; Akimov, V M; Mitrasov, Yu N; Petrova, O V; Klopov, Yu N [Chuvashskij Gosudarstvennyj Pedagogicheskij Inst., Cheboksary (Russian Federation) Universitet Druzhby Narodov, Moscow (Russian Federation)

    1994-02-01

    Phase equilibriums in the Li[sub 2]B[sub 4]O[sub 7] (Na[sub 2]B[sub 4]O[sub 7], K[sub 2]B[sub 4]O[sub 7])-N[sub 2]H[sub 3]H[sub 4]OH-H[sub 2]O systems were investigated by methods of isothermal solubility, refractometry and PH-metry at 25 deg C for the first time. Lithium and sodium tetraborates was established to form phases of changed composition mM[sub 2]B[sub 4]O[sub 7][center dot]nN[sub 2]H[sub 3]C[sub 2]H[sub 4]OH[center dot]XH[sub 2]O, where M=Li, Na with hydrazine ethanol. K[sub 2]B[sub 4]O[sub 7][center dot]4H[sub 2]O precipitates in solid phase in the case of potassium salt. Formation of isomorphous mixtures was supported by X-ray diffraction and IR spectroscopy methods.

  7. Electronic transport in organometallic perovskite CH{sub 3}NH{sub 3}PbI{sub 3}: The role of organic cation orientations

    Energy Technology Data Exchange (ETDEWEB)

    Berdiyorov, G. R., E-mail: gberdiyorov@qf.org.qa; El-Mellouhi, F.; Madjet, M. E.; Rashkeev, S. N. [Qatar Environment and Energy Research Institute, Hamad Bin Khalifa University, Qatar Foundation, Doha (Qatar); Alharbi, F. H. [Qatar Environment and Energy Research Institute, Hamad Bin Khalifa University, Qatar Foundation, Doha (Qatar); College of Science and Engineering, Hamad Bin Khalifa University, Doha (Qatar)

    2016-02-01

    Density functional theory in combination with the nonequilibrium Green's function formalism is used to study the electronic transport properties of methylammonium lead-iodide perovskite CH{sub 3}NH{sub 3}PbI{sub 3}. Electronic transport in homogeneous ferroelectric and antiferroelectric phases, both of which do not contain any charged domain walls, is quite similar. The presence of charged domain wall drastically (by about an order of magnitude) enhances the electronic transport in the lateral direction. The increase of the transmission originates from the smaller variation of the electrostatic potential profile along the charged domain walls. This fact may provide a tool for tuning transport properties of such hybrid materials by manipulating molecular cations having dipole moment.

  8. Thermal quenching of Eu{sup 2+} emission in Ca- and Sr-Ga{sub 2}S{sub 4} in relation with VRBE schemes

    Energy Technology Data Exchange (ETDEWEB)

    Dobrowolska, A. [Delft University of Technology, Faculty of Applied Sciences, Department of Radiation Science and Technology, Mekelweg 15, 2629JB Delft (Netherlands); Faculty of Engineering and Economics, Wrocław University of Economics, Komandorska 118/120, 53-345 Wrocław (Poland); Dierre, B., E-mail: B.F.P.R.Dierre@tudelft.nl [Delft University of Technology, Faculty of Applied Sciences, Department of Radiation Science and Technology, Mekelweg 15, 2629JB Delft (Netherlands); Fang, C.M. [BCAST, Brunel University London, Waterside House, Cowley Business Park, Uxbridge, Middlesex UB8 2AD (United Kingdom); Hintzen, H.T. [Delft University of Technology, Faculty of Applied Sciences, Department of Radiation Science and Technology, Mekelweg 15, 2629JB Delft (Netherlands); Dorenbos, P., E-mail: P.Dorenbos@tudelft.nl [Delft University of Technology, Faculty of Applied Sciences, Department of Radiation Science and Technology, Mekelweg 15, 2629JB Delft (Netherlands)

    2017-04-15

    Structural and optical properties of MGa{sub 2}S{sub 4} (M = Mg, Zn, Ca, Sr, Ba) compounds have been compared, and the vacuum referred binding energy (VRBE) schemes were constructed for the lanthanide ions in the iso-structural compounds CaGa{sub 2}S{sub 4} and SrGa{sub 2}S{sub 4} employing literature data. The VRBE of an electron in the 5d excited state of Eu{sup 2+} was found at 0.75 and 0.97 eV below the bottom of the conduction band (CB) in CaGa{sub 2}S{sub 4}:Eu and SrGa{sub 2}S{sub 4}:Eu, respectively. Such differences explains the unexpected higher thermal quenching temperature reported for Eu{sup 2+}-doped SrGa{sub 2}S{sub 4} (T{sub 50%} = ∼475 K) compared to Eu{sup 2+}-doped CaGa{sub 2}S{sub 4} (T{sub 50%} = 400 K) The significantly lower VRBE at the CB-bottom in CaGa{sub 2}S{sub 4} versus SrGa{sub 2}S{sub 4} may be explained by the shorter Ga-S bond lengths in SrGa{sub 2}S{sub 4}.

  9. Synthesis and structure of Li{sub 4}GeS{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Matsushita, Y [National Inst. of Materials and Chemical Research, Tsukuba (Japan). High Pressure Lab.; Kanatzidis, M G [Michigan State Univ., East Lansing, MI (United States). Dept. of Chemistry

    1998-01-01

    The compound Li{sub 4}GeS{sub 4} has been prepared as transparent, light yellow moisture-sensitive crystals. Li{sub 4}GeS{sub 4} belongs to the space group Pnma with a = 14.107(6) A, b = 7.770(3) A and c = 6.162(2) A. The crystal structure was solved by direct-methods. The final R and R{sub w}-values are 1.85 and 1.65% for 866 observed reflections. The Li{sub 4}GeS{sub 4} structure has three crystallographically independent lithium sites and one germanium site. The lithium atoms adopt two different coordination types. The Li1 atom is coordinated to five sulfur atoms in a square pyramidal geometry, while the Li2 and Li3 atoms have distorted tetrahedral coordination. The Ge atom is tetrahedrally coordinated by four sulfur atoms and is found as [GeS{sub 4}]{sup 4-} units. The anisotropic three-dimensional crystal structure of Li{sub 4}GeS{sub 4} is described. (orig.) 57 refs.

  10. Synthesis, characterization, and comparative gas-sensing properties of Fe{sub 2}O{sub 3} prepared from Fe{sub 3}O{sub 4} and Fe{sub 3}O{sub 4}-chitosan

    Energy Technology Data Exchange (ETDEWEB)

    Cuong, Nguyen Duc [Faculty of Hospitality and Tourism, Hue University, 22 Lam Hoang, Vy Da Ward, Hue City (Viet Nam); College of Sciences, Hue University, 77 Nguyen Hue, Phu Nhuan Ward, Hue City (Viet Nam); International Training Institute for Materials Science (ITIMS), Hanoi University of Science and Technology (HUST), Hanoi (Viet Nam); Hoa, Tran Thai; Khieu, Dinh Quang [College of Sciences, Hue University, 77 Nguyen Hue, Phu Nhuan Ward, Hue City (Viet Nam); Lam, Tran Dai [Institute of Materials Science, Vietnamese Academy of Science and Technology, Hanoi (Viet Nam); Hoa, Nguyen Duc [International Training Institute for Materials Science (ITIMS), Hanoi University of Science and Technology (HUST), Hanoi (Viet Nam); Van Hieu, Nguyen, E-mail: hieu@itims.edu.vn [International Training Institute for Materials Science (ITIMS), Hanoi University of Science and Technology (HUST), Hanoi (Viet Nam)

    2012-05-15

    Highlights: Black-Right-Pointing-Pointer We have demonstrated a facile method to prepare Fe{sub 3}O{sub 4} nanoparticles and chitosan-coated Fe{sub 3}O{sub 4} nanoparticles. Black-Right-Pointing-Pointer {alpha}-Fe{sub 2}O{sub 3} sensors prepared from those Fe{sub 3}O{sub 4} materials have been investigated and compared. Black-Right-Pointing-Pointer The results show potential application of {alpha}-Fe{sub 2}O{sub 3} for CO sensors in environmental monitoring. - Abstract: In this paper, Fe{sub 3}O{sub 4} and chitosan (CS)-coated Fe{sub 3}O{sub 4} nanoparticles were synthesized via co-precipitation method and subsequent covalent binding of CS onto the surface for functionalization, respectively. Characterization of the crystal structures and morphologies of as-synthesized nanoparticles by X-ray diffraction, scanning electron microscopy, and transmission electron microscopy demonstrated that Fe{sub 3}O{sub 4} had a cubic spinal structure with irregular shapes and average diameters of 10-20 nm. The surface states and magnetic properties of Fe{sub 3}O{sub 4}-CS nanoparticles were characterized by Fourier transform infrared spectra and vibrating sample magnetometry. Results showed that Fe{sub 3}O{sub 4}-CS nanoparticles possessed super-paramagnetic properties, with saturated magnetization up to 60 emu/g. In addition, Fe{sub 3}O{sub 4} and CS-coated Fe{sub 3}O{sub 4} nanoparticles were used in the fabrication of {alpha}-Fe{sub 2}O{sub 3} based gas sensors. Gas sensing measurements revealed that the {alpha}-Fe{sub 2}O{sub 3} gas sensor prepared from Fe{sub 3}O{sub 4}-CS had a better response to H{sub 2}, CO, C{sub 2}H{sub 5}OH, and NH{sub 3} compared with the device prepared from pristine Fe{sub 3}O{sub 4}. Furthermore, the {alpha}-Fe{sub 2}O{sub 3} sensor prepared from Fe{sub 3}O{sub 4}-CS nanoparticles exhibited the highest response to CO among the test gases, suggesting that it has great potential for practical applications in environmental monitoring.

  11. Novel chemical route for deposition of Cu{sub 2}ZnSnS{sub 4} photovoltaic absorbers

    Energy Technology Data Exchange (ETDEWEB)

    Gordillo, Gerardo; Becerra, Raul A.; Calderón, Clara L., E-mail: ggordillog@unal.edu.co [Universidad Nacional de Colombia, Bogota (Colombia)

    2018-05-01

    This work reports results of a study carried out to optimize the preparation conditions of Cu{sub 2}ZnSnS{sub 4} (CZTS) thin films grown by sequential deposition of Cu{sub 2}SnS{sub 3} (CTS) and ZnS layers, where the Cu{sub 2}SnS{sub 3} compound was grown using a novel procedure consisting of simultaneous precipitation of Cu{sub 2}S and SnS{sub 2} performed by diffusion membrane assisted chemical bath deposition (CBD) technique. The precipitation across the diffusion membranes allows achieving moderate control of release of metal ions into the work solution favoring the heterogeneous growth mainly through an ion-ion mechanism. Through a parameters study, conditions were found to grow Cu{sub 2}SnS{sub 3} thin films which were used as precursors for the formation of Cu{sub 2}ZnSnS{sub 4} films. The formation of CZTS thin films grown in the Cu{sub 2}ZnSnS{sub 4} phase was verified through measurements of X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS) and Raman spectroscopy. Solar cells with efficiencies of 4.9% were obtained using CZTS films prepared by membrane assisted CBD technique as absorber layer. (author)

  12. Crystal structure of lithium disulfate, Li{sub 2}[S{sub 2}O{sub 7}], Li{sub 2}O{sub 7}S{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Logemann, Christian; Witt, Julia; Wickleder, Mathias S. [Oldenburg Univ. (Germany). Inst. of Pure and Applied Chemistry

    2013-07-01

    Li{sub 2}O{sub 7}S{sub 2}, orthorhombic, Pnma (no. 62), a = 13.177(2) Aa, b = 8.2516(7) Aa, c = 4.8547(4) Aa, V = 527.8 Aa{sup 3}, Z = 4, R{sub gt}(F) = 0.0338, wR{sub ref}(F{sup 2}) = 0.1054, T = 153 K.

  13. Effect of fluorination treatment on electrochemical properties of M1Ni{sub 3.5}Co{sub 0.6}Mn{sub 0.4}Al{sub 0.5} hydrogen storage alloy

    Energy Technology Data Exchange (ETDEWEB)

    Huang, Hongxia, E-mail: hhxhunan@yahoo.com.cn [College of Chemistry and Bioengineering, Guilin University of Technology, Guilin (China); Huang, Kelong [College of Chemistry and Chemical Engineering, Central South University (China)

    2012-05-15

    The influence of surface treatment by solutions of NH{sub 4}F, LiF and LiF containing KBH{sub 4} on the structure and electrochemical properties of the M1Ni{sub 3.5}Co{sub 0.6}Mn{sub 0.4}Al{sub 0.5} hydrogen storage alloy (in which M1 denotes mischmetal) is investigated. The fluorination treatment improves the electrochemical performances of the M1Ni{sub 3.5}Co{sub 0.6}Mn{sub 0.4}Al{sub 0.5} alloy. The maximum discharge capacity (C{sub max}) increases from 314.8 to 325.7 (NH{sub 4}F), 326.5 (LiF) and 316.4 mAh g{sup -1} (LiF+KBH{sub 4}). After 60 cycles, the capacity retention rate increases from 83.5 to 84.8% (NH{sub 4}F), 89.5% (LiF) and 93.9% (LiF+KBH{sub 4}). The results of the linear polarization and anodic polarization reveal that the exchange current density (I{sub 0}) and the limiting current density (I{sub L}) increase after fluorination treatment, indicating an improvement of the kinetics of the hydrogen absorption/desorption. (author)

  14. Synthesis of TiO{sub 2} sol in a neutral solution using TiCl{sub 4} as a precursor and H{sub 2}O{sub 2} as an oxidizing agent

    Energy Technology Data Exchange (ETDEWEB)

    Sasirekha, Natarajan; Rajesh, Baskaran [Department of Chemical Engineering, National Central University, Chung-Li 320, Taiwan (China); Chen, Yu-Wen, E-mail: ywchen@cc.ncu.edu.t [Department of Chemical Engineering, National Central University, Chung-Li 320, Taiwan (China)

    2009-11-02

    Nanosize TiO{sub 2} thin film on glass substrate was obtained through dip-coating method using TiO{sub 2} sol. Suspended nanosize TiO{sub 2} sols with anatase structure in aqueous solution were synthesized by sol-gel method using TiCl{sub 4} as a precursor. TiCl{sub 4} was reacted with an aqueous solution of NH{sub 4}OH to form Ti(OH){sub 4}, and H{sub 2}O{sub 2} was then added to form peroxo titanic acid. It was further heated in water and converted to TiO{sub 2}. The effects of the preparation parameters, viz., pH value of the Ti(OH){sub 4} gel, concentration of H{sub 2}O{sub 2}, and heating temperature and time, on the properties of the TiO{sub 2} sol were investigated. The materials were characterized by X-ray diffraction, Fourier transform-infrared spectroscopy, and transmission electron microscopy. The results showed that the primary TiO{sub 2} particles were rhombus with the major axis ca. 10 nm and minor axis ca. 4 nm, and were in anatase structure. The sol was excellent in dispersibility and was stable in neutral and even slight basic conditions for at least 2 years without causing agglomeration. The best preparation condition was optimized with the pH value of Ti(OH){sub 4} gel at 8, H{sub 2}O{sub 2}/TiO{sub 2} mole ratio of 2, and heating at 97 {sup o}C for 8 h. The transparent adherent TiO{sub 2} film on glass substrates exhibits strong hydrophilicity after illuminating with ultraviolet light and it can be used as an efficient photocatalyst.

  15. MoS{sub 2}-coated microspheres of self-sensitized carbon nitride for efficient photocatalytic hydrogen generation under visible light irradiation

    Energy Technology Data Exchange (ETDEWEB)

    Gu, Quan [Key Laboratory of Applied Surface and Colloid Chemistry, Ministry of Education, School of Chemistry and Chemical Engineering, Shaanxi Normal University, Xi’an, 710062 (China); School of Materials Science and Engineering, Nanyang Technological University, 50 Nanyang Avenue, Singapore 639798 (Singapore); Sun, Huaming; Xie, Zunyuan; Gao, Ziwei [Key Laboratory of Applied Surface and Colloid Chemistry, Ministry of Education, School of Chemistry and Chemical Engineering, Shaanxi Normal University, Xi’an, 710062 (China); Xue, Can, E-mail: cxue@ntu.edu.sg [School of Materials Science and Engineering, Nanyang Technological University, 50 Nanyang Avenue, Singapore 639798 (Singapore)

    2017-02-28

    Highlights: • Successful coating of MoS{sub 2} onto self-sensitized carbon nitride microspheres. • The carbon nitride@MoS{sub 2} core-shell structure show enhanced H{sub 2} generation in visible light. • Synergistic effect of surface dyes and MoS{sub 2} coating enhances photocatalytic activities. - Abstract: We have successfully coated the self-sensitized carbon nitride (SSCN) microspheres with a layer of MoS{sub 2} through a facile one-pot hydrothermal method by using (NH{sub 4}){sub 2}MoS{sub 4} as the precursor. The resulted MoS{sub 2}-coated SSCN photocatalyst appears as a core-shell structure and exhibits enhanced visible-light activities for photocatalytic H{sub 2} generation as compared to the un-coated SSCN and the standard g-C{sub 3}N{sub 4} reference with MoS{sub 2} coating. The photocatalytic test results suggest that the oligomeric s-triazine dyes on the SSCN surface can provide additional light-harvesting capability and photogenerated charge carriers, and the coated MoS{sub 2} layer can serve as active sites for proton reduction towards H{sub 2} evolution. This synergistic effect of surface triazine dyes and MoS{sub 2} coating greatly promotes the activity of carbon nitride microspheres for vishible-light-driven H{sub 2} generation. This work provides a new way of future development of low-cost noble-metal-free photocatalysts for efficient solar-driven hydrogen production.

  16. Liquid-exfoliation of layered MoS{sub 2} for enhancing photocatalytic activity of TiO{sub 2}/g-C{sub 3}N{sub 4} photocatalyst and DFT study

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Weiping; Xiao, Xinyan, E-mail: cexyxiao@scut.edu.cn; Li, Yang; Zeng, Xingye; Zheng, Lili; Wan, Caixia

    2016-12-15

    Highlights: • MoS{sub 2} nano-sheets were obtained by Liquid-Exfoliation technique. • TiO{sub 2}/g-C{sub 3}N{sub 4}/MoS{sub 2} composites were synthesized by solvothermal method. • The formation mechanism of TiO{sub 2}/g-C{sub 3}N{sub 4}/MoS{sub 2} was studied by DFT method. • The electron-transfer of photocatalyst was discussed at a molecular cluster level. - Abstract: A new combined method of liquid-exfoliation and solvothermal process was employed for synthesizing TiO{sub 2}/g-C{sub 3}N{sub 4}/MoS{sub 2} photocatalysts. In this typical process, the MoS{sub 2}/g-C{sub 3}N{sub 4} nano-sheets was prepared by liquid-exfoliation method from the bulk MoS{sub 2} and bulk carbon nitride in the alcohol system, and then the TiO{sub 2} nanoparticles (NPs) were grown on the MoS{sub 2}/g-C{sub 3}N{sub 4} nano-sheets by in-situ synthesis technique. The evaluation of photocatalytic degradation reaction showed that the as-prepared TiO{sub 2}/g-C{sub 3}N{sub 4}/MoS{sub 2} photocatalysts exhibited higher photocatalytic activity as compared to the pure TiO{sub 2}, pure g-C{sub 3}N{sub 4} and TiO{sub 2}/g-C{sub 3}N{sub 4} composite. The enhanced photocatalytic activities of TiO{sub 2}/g-C{sub 3}N{sub 4}/MoS{sub 2} photocatalysts are attributed to positive synergetic effect of heterostructure between g-C{sub 3}N{sub 4}/MoS{sub 2} hybrid and TiO{sub 2} nano-structure, which not only enlarged spectral response and also enhanced the utilization rate of photons. Furthermore, DFT (Density Functional Theory) was employed to investigate the formation mechanism of the interfaces between TiO{sub 2} NPs and g-C{sub 3}N{sub 4}/MoS{sub 2} nano-sheets, which would be of great importance in revealing the electron-transfer at the interfaces of composites and the mechanism for the great improvement for the activity of TiO{sub 2}/g-C{sub 3}N{sub 4}/MoS{sub 2} photocatalysts.

  17. Metal chloride precursor synthesization of Cu{sub 2}ZnSnS{sub 4} solar cell materials

    Energy Technology Data Exchange (ETDEWEB)

    Yeh, Min-Yen; Huang, Yu-Fong; Huang, Cheng-Liang; Yang, Chyi-Da [National Kaohsiung Marine University, Kaohsiung, Taiwan (China); Wuu, Dong-Sing [National Chung Hsing University, Taichung, Taiwan (China); Lei, Po-Hsun [National Formosa University, Yunlin, Taiwan (China)

    2014-07-15

    Cu{sub 2}ZnSnS{sub 4} (CZTS) thin films with kesterite structures were prepared by directly sol-gel synthesizing spin-coated precursors on soda-lime-glass (SLG) substrates. The CZTS precursors were prepared by using solutions of copper (II) chloride, zinc (II) chloride, tin (IV) chloride, and thiourea. The ratio of SnCl{sub 4} in the precursors was found to play a critical role in the synthesization of CZTS. CZTS phases of SnS and SnS{sub 2} were observed in the synthesized films as prepared using precursors with a close to stoichiometric ratio of CuCl{sub 2}:ZnCl{sub 2}:SnCl{sub 4}:CH{sub 4}N{sub 2}S = 4:1:1:8, where SnCl{sub 4} was 1 mol/l. The amounts of the educed SnS and SnS{sub 2} phases observed in the SEM images could be readily reduced by decreasing the volume of SnCl{sub 4} in the mixed solution. With decreasing amount of SnCl{sub 4} from 1 mol/l, the as prepared CZTS reveals a significant improvement in its crystalline properties. In this work, CZTS with an average absorption coefficient and an optical energy gap of over 10{sup 4} cm{sup -1} and ∼1.5 eV, respectively, was obtained using precursors of copper (II) chloride, zinc (II) chloride, tin (IV) chloride, and thiourea mixed in a ratio of 2:1:0.25:8, and it had good crystallinity revealing a Cu-poor composition.

  18. Optical and electrical study of CdZnTe surfaces passivated by KOH and NH{sub 4}F solutions

    Energy Technology Data Exchange (ETDEWEB)

    Zázvorka, J., E-mail: zazvorka.jakub@gmail.com [Institute of Physics, Faculty of Mathematics and Physics, Charles University in Prague, Ke Karlovu 5, 121 16 Prague (Czech Republic); Franc, J.; Statelov, M.; Pekárek, J.; Veis, M.; Moravec, P. [Institute of Physics, Faculty of Mathematics and Physics, Charles University in Prague, Ke Karlovu 5, 121 16 Prague (Czech Republic); Mašek, K. [Department of Surface and Plasma Science, Faculty of Mathematics and Physics, Charles University in Prague, V Holešovičkách 2, CZ, 18000 Prague (Czech Republic)

    2016-12-15

    Highlights: • Surface of CdZnTe samples was passivated after chemical etching. • KOH and NH{sub 4}F solutions were used as passivation agents. • Growth of surface oxide after passivation is observed. • Surface oxide thickness was evaluated over time after chemical treatment. • Oxidation of the sample correlates with decreased leakage current. - Abstract: Performance of CdZnTe-based detectors is highly related to surface preparation. Mechanical polishing, chemical etching and passivation are routinely employed for this purpose. However, the relation between these processes and the detector performance in terms of underlying physical phenomena has not been fully explained. The dynamics and properties of CdZnTe surface oxide layers, created by passivation with KOH and NH4F/H2O2 solutions, were studied by optical ellipsometry and X-ray photoelectron spectroscopy (XPS). Thicknesses and growth rates of the surface oxide layers differed for each of the passivation methods. Leakage currents which influence the final spectral resolution of the detector were measured simultaneously with ellipsometry. Results of both optical and electrical investigation showed the same trends in the time evolution and correlated to each other. NH4F/H2O2 passivation showed to be a method which produces the most desirable properties of the surface oxide layer.

  19. Local motifs in GeS{sub 2}–Ga{sub 2}S{sub 3} glasses

    Energy Technology Data Exchange (ETDEWEB)

    Pethes, I., E-mail: pethes.ildiko@wigner.mta.hu [Wigner Research Centre for Physics, Hungarian Academy of Sciences, H-1525 Budapest, P.O. 49 (Hungary); Nazabal, V.; Chahal, R.; Bureau, B. [Institut Sciences Chimiques de Rennes, UMR-CNRS 6226, Campus de Beaulieu, Université de Rennes 1, 35042 Rennes, Cedex (France); Kaban, I. [IFW Dresden, Institute for Complex Materials, Helmholtzstr. 20, 01069 Dresden (Germany); Belin, S. [Synchrotron SOLEIL, L' Orme des Merisiers, Saint Aubin, 91192 Gif sur Yvette (France); Jóvári, P. [Wigner Research Centre for Physics, Hungarian Academy of Sciences, H-1525 Budapest, P.O. 49 (Hungary)

    2016-07-15

    The structure of (GeS{sub 2}){sub 0.75}(Ga{sub 2}S{sub 3}){sub 0.25} and (GeS{sub 2}){sub 0.83}(Ga{sub 2}S{sub 3}){sub 0.17} glasses was investigated by Raman scattering, high energy X-ray diffraction and extended X-ray absorption fine structure (EXAFS) measurements at the Ga and Ge K-edges. The reverse Monte Carlo simulation technique (RMC) was used to obtain structural models compatible with diffraction and EXAFS datasets. It was found that the coordination number of Ga is close to four. While Ge atoms have only S neighbors, Ga binds to S as well as to Ga atoms showing a violation of chemical ordering in GeS{sub 2}–Ga{sub 2}S{sub 3} glasses. Analysis of the corner- and edge-sharing between [GeS{sub 4/2}] units revealed that about 30% of germanium atoms participate in the edge-shared tetrahedra. - Highlights: • Structural models of GeS{sub 2}–Ga{sub 2}S{sub 3} glasses consistent with XRD + EXAFS data are created. • Chemical order is respected but Ga–Ga bonds are present caused by S-deficiency. • The coordination number of Ga is 3.7 ± 0.3. • The frequency and geometry of corner/edge-sharing [GeS{sub 4/2}] units were determined.

  20. Tellurium sulfates from reactions in oleum and sulfur trioxide: syntheses and crystal structures of TeO(SO{sub 4}), Te{sub 4}O{sub 3}(SO{sub 4}){sub 5}, and Te(S{sub 2}O{sub 7}){sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Logemann, Christian; Bruns, Joern; Schindler, Lisa Verena; Zimmermann, Vanessa; Wickleder, Mathias S. [Carl von Ossietzky University of Oldenburg, Institute of Chemistry (Germany)

    2015-04-15

    The reaction of K{sub 2}TeO{sub 4} with fuming sulfuric acid (65 % SO{sub 3}) in sealed glass ampoules at 250 C led to colorless single crystals of TeO(SO{sub 4}) [triclinic, P anti 1, Z = 8, a = 819.89(3) pm, b = 836.95(4) pm, c = 1179.12(5) pm, α = 82.820(2) , β = 70.645(2) , γ = 81.897(2) , V = 753.11(6) x 10{sup 6} pm{sup 3}]. A horseshoe type [Te{sub 4}O{sub 3}] fragment is the basic motif in the layer structure of the compound. The [Te{sub 4}O{sub 3}] moieties are linked to infinite chains by further oxide ions. Monomeric [Te{sub 4}O{sub 3}] horseshoes are found in the crystal structure of Te{sub 4}O{sub 3}(SO{sub 4}){sub 5} [trigonal, P3{sub 2}21, Z = 3, a = 859.05(2) pm, c = 2230.66(7) pm, V = 1425.61(6) x 10{sup 6} pm{sup 3}], which was obtained from TeO{sub 2} and fuming sulfuric acid (65 % SO{sub 3}) at 200 C as colorless single crystals. By switching to neat SO{sub 3} as reaction medium colorless crystals of Te(S{sub 2}O{sub 7}){sub 2} [P2{sub 1}/n, Z = 4, a = 1065.25(3) pm, b = 818.50(2) pm, c = 1206.27(3) pm, β = 102.097(1) , V = 1028.40(5) x 10{sup 6} pm{sup 3}] form when ortho-telluric acid, H{sub 6}TeO{sub 6}, is used as the tellurium source. The compound was reported previously, however, obviously with a wrong crystallographic description. In the crystal structure the tellurium atoms are coordinated by two chelating disulfate ions. Further Te-O contacts link the [Te(S{sub 2}O{sub 7}){sub 2}] units to an extended network. (Copyright copyright 2015 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  1. Synthesis and characterization of La{sub 2}O{sub 3}/TiO{sub 2-x}F{sub x} and the visible light photocatalytic oxidation of 4-chlorophenol

    Energy Technology Data Exchange (ETDEWEB)

    Cao Guangxiu [State Key Laboratory for Modification of Chemical Fibers and Polymer Materials, Donghua University, Shanghai 201620 (China); Department of Chemistry, Shangqiu Normal University, Shangqiu 476000 (China); Li Yaogang [State Key Laboratory for Modification of Chemical Fibers and Polymer Materials, Donghua University, Shanghai 201620 (China); Zhang Qinghong, E-mail: zhangqh@dhu.edu.cn [Engineering Research Center of Advanced Glasses Manufacturing Technology, MOE, Donghua University, Shanghai 201620 (China); Wang Hongzhi, E-mail: wanghz@dhu.edu.cn [State Key Laboratory for Modification of Chemical Fibers and Polymer Materials, Donghua University, Shanghai 201620 (China)

    2010-06-15

    In this work, we investigated the synergetic effect of La and F on the visible light photocatalytic activity of TiO{sub 2} catalysts. La{sub 2}O{sub 3}/TiO{sub 2-x}F{sub x} photocatalysts were prepared by a simple sol-gel process using tetrabutyl titanate (TBT), La(NO{sub 3}){sub 3} and NH{sub 4}F as precursors. XPS results revealed that La{sub 2}O{sub 3} accumulated on the surface of TiO{sub 2}, which enhanced the surface area of TiO{sub 2} and inhibited the recombination of electron-hole pairs. It also showed that two kinds of fluorine species were formed and these increased the acid active sites and enhanced the oxidation potential of the photogenerated holes in the valance band. UV-vis diffuse reflection spectra of La{sub 2}O{sub 3}/TiO{sub 2-x}F{sub x} showed that intraband gap states were present and these are probably responsible for its absorption of visible light while the intrinsic absorption band was shifted slightly to a longer wavelength. At molar ratios of La and F to Ti of 1.5:100 and 5:100 and after calcination at 500 deg. C, the degradation rate of 4-chlorophenol (4-CP) over the sample was about 1.2-3.0 times higher than that of the other doped samples and undoped TiO{sub 2}. The total organic carbon (TOC) removal rates of 4-CP showed that 4-CP was mineralized efficiently in the presence of the sample under visible light illumination.

  2. Preparation of Cu/La{sub 2}O{sub 3}-ZrO{sub 2}-Al{sub 2}O{sub 3} catalyst and its catalytic properties for selective reduction of NO

    Energy Technology Data Exchange (ETDEWEB)

    Xi-kun Guo; Ping-ping Xie; Shu-dong Lin [Shantou University, Shantou (China). Department of Chemistry

    2008-12-15

    An La{sub 2}O{sub 3}-ZrO{sub 2}-Al{sub 2}O{sub 3} composite support was prepared by co-precipitation with the mixed aqueous solution of La(NO{sub 3}{sub 3}, Al(NO{sub 3){sub 3}, and ZrOCl{sub 2} dropping into the precipitant of (NH{sub 4})2CO{sub 3} aqueous solution. The Cu/La{sub 2}O{sub 3}-ZrO{sub 2}-Al{sub 2}O{sub 3} catalyst was prepared by the impregnation of La{sub 2}O{sub 3}-ZrO{sub 2}-Al{sub 2}O{sub 3} with active component Cu{sup 2+} aqueous solution. The effects of the catalyst on the selective catalytic reduction of NO with propylene in excess oxygen were investigated. The relationships between the preparation method, structure and properties of the Cu/La{sub 2}O{sub 3}-ZrO{sub 2}-Al{sub 2}O{sub 3} catalyst were also explored by means of scanning electron microscopy (SEM), X-ray diffraction (XRD), surface area measurements (BET), pyridine absorption infrared spectrum (Py-IR), thermal gravimetry (TG), and temperature-programmed reduction (TPR). The results indicate that the support {gamma}-Al{sub 2}O{sub 3} prepared by Al(NO{sub 3})3 dropping into (NH{sub 4}{sub 2} CO{sub 3} can remarkably enlarge the surface area; the addition of La{sub 2}O{sub 3} contributes mainly to the enhancement of the thermal stability; and the introduction of ZrO{sub 2} can increase the amount of Lewis and Broenstead acid. Consequently, the catalyst Cu/La{sub 2}O{sub 3}-ZrO{sub 2}-Al{sub 2}O{sub 3} has excellent activity for the selective reduction of NO with propylene in excess oxygen. NO conversion is up to 88.9% at 300{sup o}C and 81.9% even at the presence of 10% volume fraction of water vapor. 15 refs., 8 figs., 1 tab.

  3. Hierarchical CdIn{sub 2}S{sub 4} microspheres wrapped by mesoporous g-C{sub 3}N{sub 4} ultrathin nanosheets with enhanced visible light driven photocatalytic reduction activity

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Wei; Huang, Ting; Hua, Yu-Xiang; Liu, Tian-Yu [Key Laboratory of Education Ministry for Soft Chemistry and Functional Materials, Nanjing University of Science and Technology, Nanjing 210094 (China); Liu, Xiao-Heng, E-mail: xhliu@mail.njust.edu.cn [Key Laboratory of Education Ministry for Soft Chemistry and Functional Materials, Nanjing University of Science and Technology, Nanjing 210094 (China); Chen, Shen-Ming, E-mail: smchen78@ms15.hinet.net [Electroanalysis and Bioelectrochemistry Lab, Department of Chemical Engineering and Biotechnology, National Taipei University of Technology, No. 1, Section 3, Chung-Hsiao East Road, Taipei 106, Taiwan, ROC (China)

    2016-12-15

    In this investigation, a series of hierarchical CdIn{sub 2}S{sub 4}/g-C{sub 3}N{sub 4} nanocomposites were firstly synthesized by a facile one-pot hydrothermal strategy, wherein the mesoporous g-C{sub 3}N{sub 4} nanosheets were in-situ self-wrapped onto CdIn{sub 2}S{sub 4} nanosheets. Systematic characterization by XRD, FT-IR, UV-vis DRS, SEM, TEM, HAAF-STEM, XPS, photoelectrochemical tests were employed to analyze the phase structure, chemical composition, morphology and photocatalytic mechanism. The application, including photo-redox reaction and photocatalytic water splitting, were used to estimate the photocatalytic activity of as-obtained CdIn{sub 2}S{sub 4}/g-C{sub 3}N{sub 4} nanocomposites. The results indicate that CdIn{sub 2}S{sub 4}/g-C{sub 3}N{sub 4} heterostructures exhibit more efficient improvement of the photocatalytic performances towards photo-reduction of 4-NA to corresponding 4-PDA and photocatalytic H{sub 2} generation from water splitting than these counterparts as results of construction of intimate interfacial contact, which would promote the separation of photo-generated holes and electrons. Meanwhile, benefitting from the excellent surface wrap, the CdIn{sub 2}S{sub 4}/g-C{sub 3}N{sub 4} nanocomposites possess notable enhanced photocatalytic stability. This research may provide a promising way to fabricate highly efficient photocatalysts with excellent stability and expand the application of CdIn{sub 2}S{sub 4} in fine chemical engineering.

  4. Optical energy gaps and photoluminescence peaks of BaGa{sub 2}S{sub 4}:Er{sup 3+} and BaGa{sub 2}Se{sub 4}:Er{sup 3+} single crystals

    Energy Technology Data Exchange (ETDEWEB)

    Choe, Sung-Hyu [Chosun University, Kwangju (Korea, Republic of); Jin, Moon-Seog [Dongshin University, Naju (Korea, Republic of); Kim, Wha-Tek [Chonnam National University, Kwangju (Korea, Republic of)

    2005-12-15

    BaGa{sub 2}S{sub 4}:Er{sup 3+} and BaGa{sub 2}Se{sub 4}:Er{sup 3+} single crystals were grown by using the chemical transport reaction method. The optical energy gaps of the BaGa{sub 2}S{sub 4}:Er{sup 3+} and the BaGa{sub 2}Se{sub 4}:Er{sup 3+} single crystals were found to be 4.045 eV and 3.073 eV, respectively, at 11 K. The temperature dependence of the optical energy gap was well fitted by the Varshni equation. Sharp emission peaks were observed in the photoluminescence spectra of the single crystals and assigned to radiation recombination between split Stark levels of the Er{sup 3+} ion.

  5. A study on H{sub 2}S permeability of CsHSO{sub 4} membranes

    Energy Technology Data Exchange (ETDEWEB)

    Mbah, Jonathan; Wolan, John T. [Department of Chemical and Biomedical Engineering, College of Engineering, University of South Florida, Tampa, FL 33620 (United States); Clean Energy Research Center, College of Engineering, University of South Florida, Tampa, FL 33617 (United States); Krakow, Burton [Clean Energy Research Center, College of Engineering, University of South Florida, Tampa, FL 33617 (United States); Stefanakos, Elias [Clean Energy Research Center, College of Engineering, University of South Florida, Tampa, FL 33617 (United States); Department of Electrical Engineering, College of Engineering, University of South Florida, Tampa, FL 33617 (United States)

    2009-03-15

    The gas permeability of H{sub 2}S gas at 150 C through ultra-thin cesium hydrogen sulfate (CsHSO{sub 4}) membranes has been investigated. Gas chromatography-mass spectrometry analyses indicate that CsHSO{sub 4} membrane is impermeable to H{sub 2}S gas under test conditions. The apparent micropore diameter of the membrane averaged between 9.5 and 11.5 Aa with a maximum permeance of 0.09 Barrer (6.75 x 10{sup -19} m{sup 2} s{sup -1} Pa{sup -1}). Atomic force microscope and X-ray diffraction analyses show respectively that the surface morphology and crystal structure of the membranes are preserved, with no adverse effect from prolonged exposure to H{sub 2}S gas. Electrochemical impedance spectroscopy analysis confirm over a 30% decrease in membrane resistance via an 80% reduction in membrane thickness. (author)

  6. Predictions of NO{sub x} formation in an NH{sub 3}-doped syngas flame using CFD combined with a detailed reaction mechanism

    Energy Technology Data Exchange (ETDEWEB)

    Brink, A; Norstroem, T; Kilpinen, P; Hupa, M [Aabo Akademi, Turku (Finland). Combustion Chemistry Research Group

    1998-12-31

    The formation of NO{sub x} in a CO/H{sub 2}/CH{sub 4}/NH{sub 3} jet in a co-flowing air stream was modeled by use of CFD combined with a comprehensive detailed reaction mechanism. The comprehensive mechanism involved 340 reversible elementary reactions between 55 species. Three different approaches to include the detailed reaction mechanism were tested. In approach I, all chemistry was described with the comprehensive mechanism. In approaches IIa and IIb the comprehensive mechanism was used in post-processing calculations of the nitrogen chemistry. In approach IIa, the temperatures of the reacting structures obtained in the main calculations were used, whereas in approach IIb, the inlet temperatures to the reacting structures were taken from the main calculation. In approach IIIa and IIIb, empirical reaction mechanisms describing the nitrogen chemistry were tested. The turbulence-chemistry interaction was accounted for with a new model, which combines the Eddy-Dissipation Concept with a model based on the `Exchange by Interaction with the Mean`. There was a clear difference between the computed results and the measured ones. The use of approach I resulted in an obvious overprediction of the lift-off height. The predicted molar NO{sub x} yield with the approaches IIa and IIb were 89 % and 85 %, respectively, whereas a yield of 23 % had been measured. With the empirical mechanisms used in approach IIIa, a similar NO{sub x} yield was predicted as with approaches IIa and IIb. With IIIb the predicted NO{sub x} yield was 40 %. However, in this case 67 % of the NH{sub 3} remained unreacted. The reason for the large difference between the calculated NO{sub x} yield and the measured one reported in the literature is a poor modeling of the initial part of the fuel jet. A possible reason for this is the coarse grid. (author) 15 refs.

  7. Predictions of NO{sub x} formation in an NH{sub 3}-doped syngas flame using CFD combined with a detailed reaction mechanism

    Energy Technology Data Exchange (ETDEWEB)

    Brink, A.; Norstroem, T.; Kilpinen, P.; Hupa, M. [Aabo Akademi, Turku (Finland). Combustion Chemistry Research Group

    1997-12-31

    The formation of NO{sub x} in a CO/H{sub 2}/CH{sub 4}/NH{sub 3} jet in a co-flowing air stream was modeled by use of CFD combined with a comprehensive detailed reaction mechanism. The comprehensive mechanism involved 340 reversible elementary reactions between 55 species. Three different approaches to include the detailed reaction mechanism were tested. In approach I, all chemistry was described with the comprehensive mechanism. In approaches IIa and IIb the comprehensive mechanism was used in post-processing calculations of the nitrogen chemistry. In approach IIa, the temperatures of the reacting structures obtained in the main calculations were used, whereas in approach IIb, the inlet temperatures to the reacting structures were taken from the main calculation. In approach IIIa and IIIb, empirical reaction mechanisms describing the nitrogen chemistry were tested. The turbulence-chemistry interaction was accounted for with a new model, which combines the Eddy-Dissipation Concept with a model based on the `Exchange by Interaction with the Mean`. There was a clear difference between the computed results and the measured ones. The use of approach I resulted in an obvious overprediction of the lift-off height. The predicted molar NO{sub x} yield with the approaches IIa and IIb were 89 % and 85 %, respectively, whereas a yield of 23 % had been measured. With the empirical mechanisms used in approach IIIa, a similar NO{sub x} yield was predicted as with approaches IIa and IIb. With IIIb the predicted NO{sub x} yield was 40 %. However, in this case 67 % of the NH{sub 3} remained unreacted. The reason for the large difference between the calculated NO{sub x} yield and the measured one reported in the literature is a poor modeling of the initial part of the fuel jet. A possible reason for this is the coarse grid. (author) 15 refs.

  8. Low-temperature SCR of NO with NH{sub 3} over activated semi-coke composite-supported rare earth oxides

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Jinping; Yan, Zheng; Liu, Lili; Zhang, Yingyi; Zhang, Zuotai; Wang, Xidong, E-mail: xidong@pku.edu.cn

    2014-08-01

    The catalysts with different rare earth oxides (La, Ce, Pr and Nd) loaded onto activated semi-coke (ASC) via hydrothermal method are prepared for the selective catalytic reduction (SCR) of NO with NH{sub 3} at low temperature (150–300 °C). It is evidenced that CeO{sub 2} loaded catalysts present the best performance, and the optimum loading amount of CeO{sub 2} is about 10 wt%. Composite catalysts by doping La, Pr and Nd into CeO{sub 2} are prepared to obtain further improved catalytic properties. The SCR mechanism is investigated through various characterizations, including XRD, Raman, XPS and FT-IR, the results of which indicate that the oxygen defect plays an important role in SCR process and the doped rare earth elements effectively serve as promoters to increase the concentration of oxygen vacancies. It is also found that the oxygen vacancies in high concentration are favored for the adsorption of O{sub 2} and further oxidation of NO, which facilitates a rapid progressing of the following reduction reactions. The SCR process of NO with NH{sub 3} at low temperature over the catalysts of ASC composite-supported rare earth oxides mainly follows the Langmuir–Hinshlwood mechanism.

  9. Synthesis of highly non-stoichiometric Cu{sub 2}ZnSnS{sub 4} nanoparticles with tunable bandgaps

    Energy Technology Data Exchange (ETDEWEB)

    Hamanaka, Yasushi, E-mail: hamanaka@nitech.ac.jp; Oyaizu, Wataru; Kawase, Masanari [Nagoya Institute of Technology, Department of Materials Science and Engineering (Japan); Kuzuya, Toshihiro [Muroran Institute of Technology, College of Design and Manufacturing Technology (Japan)

    2017-01-15

    Non-stoichiometric Cu{sub 2}ZnSnS{sub 4} nanoparticles with average diameters of 4–15 nm and quasi-polyhedral shape were successfully synthesized by a colloidal method. We found that a non-stoichiometric composition of Zn to Cu in Cu{sub 2}ZnSnS{sub 4} nanoparticles yielded a correlation where Zn content increased with a decrease in Cu content, suggesting formation of lattice defects relating to Cu and Zn, such as a Cu vacancy (V{sub Cu}), antisite with Zn replacing Cu (Zn{sub Cu}), and/or defect cluster of V{sub Cu} and Zn{sub Cu}. The bandgap energy of Cu{sub 2}ZnSnS{sub 4} nanoparticles systematically varies between 1.56 and 1.83 eV depending on the composition ratios of Cu and Zn, resulting in a wider bandgap for Cu-deficient Cu{sub 2}ZnSnS{sub 4} nanoparticles. These characteristics can be ascribed to the modification in electronic band structures due to formation of V{sub Cu} and Zn{sub Cu} on the analogy of ternary copper chalcogenide, chalcopyrite CuInSe{sub 2}, in which the top of the valence band shifts downward with decreasing Cu contents, because much like the structure of CuInSe{sub 2}, the top of the valence band is composed of a Cu 3d orbital in Cu{sub 2}ZnSnS{sub 4}.

  10. Experimental Study on Optimization of Absorber Configuration in Compression/Absorption Heat Pump with NH{sub 3}/H{sub 2}O Mixture

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Ji Young; Kim, Min Sung; Baik, Young Jin; Park, Seong Ryong; Chang, Ki Chang; Ra, Ho Sang [Korea Institute of Energy Research, Daejeon (Korea, Republic of); Kim, Yong Chan [Korea University, Seoul (Korea, Republic of)

    2011-03-15

    This research aims to develop a compression/absorption hybrid heat pump system using an NH{sub 3}/H{sub 2}O as working fluid. The heat pump cycle is based on a combination of compression and absorption cycles. The cycle consists of two-stage compressors, absorbers, a de superheater, solution heat exchangers, a solution pump, a rectifier, and a liquid/vapor separator. The compression/absorption hybrid heat pump was designed to produce hot water above 90 .deg. C using high-temperature glide during a two-phase heat transfer. Distinct characteristics of the nonlinear temperature profile should be considered to maximize the performance of the absorber. In this study, the performance of the absorber was investigated depending on the capacity, shape, and arrangement of the plate heat exchangers with regard to the concentration and distribution at the inlet of the absorber.

  11. The corrosion inhibition of pure zinc in NH{sub 4}Cl aqueous solutions by N-Alkyl quaternary ammonium bromides

    Energy Technology Data Exchange (ETDEWEB)

    Branzoi, V.; Pilan, Luisa; Pruna, Alina [University ' Politehnica' of Bucharest, Faculty of Industrial Chemistry, Department of Physical Chemistry and Electrochemistry, Calea Grivitei, 132, Bucharest (Romania); Branzoi, Florina [Institute of Physical Chemistry Bucharest, Splaiul Independentei, 202, Bucharest (Romania)

    2004-07-01

    The corrosion of zinc in NH{sub 4}Cl solutions of different concentrations has been studied by potentiostatic and potentiodynamic methods and by impedance measurements. The results obtained in a potential region near the zinc corrosion potential showed that the cathodic reaction of hydrogen discharge does not fit a simple exponential law because the Tafel coefficient appears to be electrode potential dependent. At low overvoltages, in the anodic region, the corrosion process is under activation control, while at high overvoltages the process is under diffusion control. N-dodecyl, n-tetra-decyl and n-hexa-decyl ammonium bromides were used as organic inhibitors. The potentiostatic and potentiodynamic polarization studies and EIS measurements showed that each quaternary ammonium salt inhibits the corrosion of pure zinc in 1M NH{sub 4}Cl at 30 deg. C. The inhibition efficiency of the cations was discussed on the basis of Coulomb adsorption behaviour, using molecular coverage areas and polar substituent constant. The inhibition efficiency obtained from the corrosion currents was found to increase linearly with an increase in the molecular coverage area (A) for the series of tetra-alkyl ammonium ions. The efficiency of the cations increased with an increase in the positive charge of the nitrogen atom, which was due to the inductive effect of the electron-attractive groups. This effect on the Coulomb adsorption of the cations was, however, far less than that of the electron donating groups on the chemisorption of un-protonated amines. The steric requirements for the adsorption of the quaternaries with branched alkyl chains were small. Each organic compound exhibits Langmuir behaviour and inhibition increases with increasing alkyl chain length. This is attributed to cohesive Van der Waals forces between the positive head groups co-adsorbed with bromide ions on the positively charged zinc surface. (authors)

  12. Morphology and conductivity study of solid electrolyte Li{sub 3}PO{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Prayogi, Lugas Dwi, E-mail: ldprayodi@gmail.com; Faisal, Muhamad [Engineering Physics, Sepuluh Nopember Institute of Technology ITS Campus, Sukolilo, Surabaya 6011 (Indonesia); Kartini, Evvy, E-mail: kartini@batan.go.id; Honggowiranto, Wagiyo; Supardi [Center for Science and Technology of Advanced Materials, National Nuclear Energy Agency Kawasan Puspiptek Serpong, Tangerang Selatan15314, Banten (Indonesia)

    2016-02-08

    The comparison between two different methods of synthesize of solid electrolyte Li{sub 3}PO{sub 4} as precursor material for developing lithium ion battery, has been performed. The first method is to synthesize Li{sub 3}PO{sub 4} prepared by wet chemical reaction from LiOH and H{sub 3}PO{sub 4} which provide facile, abundant available resource, low cost, and low toxicity. The second method is solid state reaction prepared by Li{sub 2}CO{sub 3} and NH{sub 4}H{sub 2}PO{sub 4.} In addition, the possible morphology identification of comparison between two different methods will also be discussed. The composition, morphology, and additional identification phase and another compound of Li{sub 3}PO{sub 4} powder products from two different reaction are characterized by SEM, EDS, and EIS. The Li{sub 3}PO{sub 4} powder produced from wet reaction and solid state reaction have an average diameter of 0.834 – 7.81 µm and 2.15 – 17.3 µm, respectively. The density of Li{sub 3}PO{sub 4} prepared by wet chemical reaction is 2.238 gr/cm{sup 3}, little bit lower than the sample prepared by solid state reaction which density is 2.3560 gr/cm{sup 3}. The EIS measurement result shows that the conductivity of Li{sub 3}PO{sub 4} is 1.7 x 10{sup −9} S.cm{sup −1} for wet chemical reaction and 1.8 x 10{sup −10} S.cm{sup −1} for solid state reaction. The conductivity of Li{sub 3}PO{sub 4} is not quite different between those two samples even though they were prepared by different method of synthesize.

  13. Effect of electrolytes nature and concentration on the morphology and structure of MoS{sub 2} nanomaterials prepared using one-pot solvothermal method

    Energy Technology Data Exchange (ETDEWEB)

    Akram, H., E-mail: akramhanane@yahoo.fr [Instituto de Catálisis y Petroleoquímica, CSIC, C/Marie Curie 2, Cantoblanco, 28049 Madrid (Spain); Laboratoire de Génie Chimique et Valorisation des Ressources, Faculté des Sciences et Techniques de Tanger, Université Abdelmalek Essâadi, B.P. 416 Tangier (Morocco); Mateos-Pedrero, C., E-mail: cmpedrero@yahoo.es [Laboratory for Process Engineering, Environment, Biotechnology and Energy, Faculdade de Engenharia da Universidade do Porto Rua Roberto Frias, s/n4200-465, Porto (Portugal); Gallegos-Suárez, E.; Guerrero-Ruíz, A. [Instituto de Catálisis y Petroleoquímica, CSIC, C/Marie Curie 2, Cantoblanco, 28049 Madrid (Spain); Grupo de Diseño y Aplicación de Catalizadores Heterogéneos, Unidad Asociada UNED—ICP (CSIC), Madrid (Spain); Chafik, T. [Laboratoire de Génie Chimique et Valorisation des Ressources, Faculté des Sciences et Techniques de Tanger, Université Abdelmalek Essâadi, B.P. 416 Tangier (Morocco); Rodríguez-Ramos, I. [Instituto de Catálisis y Petroleoquímica, CSIC, C/Marie Curie 2, Cantoblanco, 28049 Madrid (Spain); Grupo de Diseño y Aplicación de Catalizadores Heterogéneos, Unidad Asociada UNED—ICP (CSIC), Madrid (Spain)

    2014-07-01

    Different MoS{sub 2} nanostructures have been obtained following an innovative one-step solvothermal method by changing the concentration and type of the electrolyte while avoiding the use of surfactant. It was found that the chemical nature of the studied electrolyte ((NH{sub 4}){sub 2}CO{sub 3} or KCl) do not significantly affect the morphology and structure of the obtained MoS{sub 2} nanomaterials. Nevertheless, increasing the electrolyte concentration yields to a remarkable modification of the morphology of the resulting MoS{sub 2} from nanospheres to worm-shaped then finally to nanotubes. All the obtained nanomaterials were characterized by X-ray diffraction, (XRD), transmission electron microscopy (TEM, HRTEM), Fourier transformation infra-red spectroscopy (FTIR), thermogravimetric analysis (TGA) and X-ray photoelectron spectroscopy (XPS).

  14. Study of using aqueous NH{sub 3} to synthesize GaN nanowires on Si(1 1 1) by thermal chemical vapor deposition

    Energy Technology Data Exchange (ETDEWEB)

    Saron, K.M.A., E-mail: kamalmohammedabdalla@yahoo.com [Nano-Optoelectronics Research and Technology Laboratory, School of Physics, University Sains Malaysia, Penang 11800 (Malaysia); Hashim, M.R. [Nano-Optoelectronics Research and Technology Laboratory, School of Physics, University Sains Malaysia, Penang 11800 (Malaysia)

    2013-03-20

    Highlights: ► This study presents a facile, low cost and safe method to synthesize high quality GaN NWs, by using NH{sub 3} solution as N source. ► Moderating the N{sub 2} flow rate improved the crystalline quality of the NWs and also produced zigzag shaped NWs. ► Raman spectra showed that the synthesized GaN NWs had hexagonal wurtzite structures as a result of increased tensile stress. ► By moderating N{sub 2} flow, strong NBE emission peaks at about 364 nm and YB is subsided. -- Abstract: High-quality GaN nanowires (NWs) and zigzag-shaped NWs were grown on catalyst-free Si(1 1 1) substrate by thermal chemical vapor deposition (TCVD). Gallium (Ga) metal and aqueous NH{sub 3} solution are used as a source of materials. Ga vapor was directly reacts with gaseous NH{sub 3} under controlled nitrogen flow at 1050 °C. Scanning electron microscopy (SEM) images showed that the morphology of GaN displayed various densities of NWs and zigzag NWs depending on the gas flow rate, and increased nitrogen flow rate caused density reduction. The GaN NWs exhibited clear X-ray diffraction analysis (XRD) peaks that corresponded to GaN with hexagonal wurtzite structures. The photoluminescence spectra showed that the ultraviolet band emission of GaN NWs had a strong near band-edge emission (NBE) at 361–367 nm. Yellow band emissions were observed at low and high flow rates due to nitrogen and Ga vacancies, respectively. Moderate N{sub 2} flow resulted in a strong NBE emission and a high optical quality of the NWs. This study shows the possibility of low-cost synthesis of GaN nanostructures on Si wafers using aqueous NH{sub 3} solution.

  15. Structure and transport properties of the electronically correlated thiospinel CuV{sub 2}S{sub 4}; Struktur und Transporteigenschaften des elektronisch korrelierten Thiospinells CuV{sub 2}S{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Horny, R.

    2005-10-12

    This work deals with the single crystal growth and the characterization of crystallographic, magnetic and mainly electronic transport properties of the metallic thiospinel CuV{sub 2}S{sub 4}, which is isostructural and isoelectronic to the heavy fermion system LiV{sub 2}O{sub 4}. Former reports of an enhanced Sommerfeld-coefficient of the specific heat indicated that electronic correlations are present in CuV{sub 2}S{sub 4} as well. Additionally CuV{sub 2}S{sub 4} shows a phase transition at 90 K, which has been associated with the formation of a charge density wave (CDW), whose propagation vector changes its length at two additional phase transitions close to 75 K and 55 K. The formation of a CDW is a typical low dimensional order phenomenon and very unusual for a three dimensional system with a cubic crystal symmetry in the high temperature phase. An additional motivation for the efforts to grow single crystals of this compound was a sample dependency which seemed to correlate with the type of transport agent (iodine or chlorine) used in the chemical transport reaction as the preferred preparation procedure for the single crystal growth. Due to the direct comparison of single crystals grown by both types of transport agents it could be shown that a very low concentration of chlorine is the origin for the almost complete suppression of the phase transitions in the corresponding type of single crystals. The strong sensitivity of the CDW-formation to disorder is also reflected by the huge increase of the residual resistivity ratio of more than one order of magnitude which could only be achieved by annealing procedures in the case of single crystals grown with iodine as transport agent. The high quality of the samples allowed for the first time to detect all three phase transition signatures in resistivity measurements. Their almost identical temperature dependence as a function of external hydrostatic pressure emphasizes their common physical origin. The coefficient

  16. Static susceptibility and heat capacity studies on V{sub 3}O{sub 7}.H{sub 2}O{sub 7} nanobelts

    Energy Technology Data Exchange (ETDEWEB)

    Hellmann, I., E-mail: i.hellmann@ifw-dresden.d [Leibniz-Institut fuer Festkoerper- und Werkstoffforschung (IFW) Dresden, Helmholtzstr. 20, D-01069 Dresden (Germany); Zakharova, G.S.; Volkov, V.L. [Institute of Solid State Chemistry, Ural Division, Russian Academy of Sciences, Pervomaiskaya ul. 91, Yekaterinburg 620219 (Russian Federation); Taeschner, C.; Leonhardt, A.; Buechner, B.; Klingeler, R. [Leibniz-Institut fuer Festkoerper- und Werkstoffforschung (IFW) Dresden, Helmholtzstr. 20, D-01069 Dresden (Germany)

    2010-04-15

    V{sub 3}O{sub 7}.H{sub 2}O nanobelts were prepared by a hydrothermal method at 190 deg. C using V{sub 2}O{sub 5}.nH{sub 2}O gel and H{sub 2}C{sub 2}O{sub 4}.2H{sub 2}O as starting agents. The obtained nanobelts have diameters ranging from 40 to 70 nm with lengths up to several micrometers. Measurements of the static magnetic susceptibility and the specific heat show a discontinuous phase transition at around T=145 K, which separates two regions of paramagnetic behavior.

  17. Structural and luminescence properties of Ca{sub x}Ba{sub 1−x}Ga{sub 2}S{sub 4}:Eu{sup 2+} chalcogenide semiconductor solid solutions

    Energy Technology Data Exchange (ETDEWEB)

    Tagiyev, B.G. [Institute of Physics of Azerbaijan National Academy of Sciences, 131 H.Javid ave., Baku Az-1143 (Azerbaijan); Tagiyev, O.B. [Institute of Physics of Azerbaijan National Academy of Sciences, 131 H.Javid ave., Baku Az-1143 (Azerbaijan); Baku Branch of M.V. Lomonosov Moscow State University, Baku AZ-1143 (Azerbaijan); Mammadov, A.I. [Institute of Physics of Azerbaijan National Academy of Sciences, 131 H.Javid ave., Baku Az-1143 (Azerbaijan); Quang, Vu Xuan [Institute of Research and Development, Duy Tan University, 550000 Da Nang (Viet Nam); Naghiyev, T.G., E-mail: tural@nagiyev.net [Institute of Physics of Azerbaijan National Academy of Sciences, 131 H.Javid ave., Baku Az-1143 (Azerbaijan); Jabarov, S.H. [Institute of Physics of Azerbaijan National Academy of Sciences, 131 H.Javid ave., Baku Az-1143 (Azerbaijan); Bayerisches Geoinstitute, University Bayreuth, d-95440 Bayreuth (Germany); Leonenya, M.S.; Yablonskii, G.P. [Institute of Physics of National Academy Sciences of Belarus, 220072 Minsk (Belarus); Dang, N.T. [Institute of Research and Development, Duy Tan University, 550000 Da Nang (Viet Nam)

    2015-12-01

    The structural and luminescence properties of chalcogenide semiconductor Ca{sub x}Ba{sub 1−x}Ga{sub 2}S{sub 4} solid solutions (x=0.1–0.9) doped with 7 at% of Eu{sup 2+} ions were studied at room temperature. It was found, that the crystal structure of Ca{sub x}Ba{sub 1−x}Ga{sub 2}S{sub 4} solid solutions varies with the amount of Ca{sup 2+} cations and phase transition from cubic to orthorhombic takes place with increase of x value. Ca{sub x}Ba{sub 1−x}Ga{sub 2}S{sub 4}:Eu{sup 2+} solid solutions exhibit intense photoluminescence in cyan to yellow spectral region depending on x due to 5d→4f electron–dipole transitions in Eu{sup 2+} ions. The peak position of the emission band shifts from 506 nm for x=0.1 to 555 nm for x=0.9 and the full width at half maximum of the emission band varies from 62 nm to 72 nm depending on the symmetry of the crystal lattice. The PL excitation spectrum of Ca{sub x}Ba{sub 1−x}Ga{sub 2}S{sub 4}:Eu{sup 2+} covers the range at half maximum from 310 nm to 480 nm for x=0.1 and to 520 nm for x=0.9. It was shown that long-wavelength shift is caused by influence of the growing crystal field strength on Eu{sup 2+} ions.

  18. Polymorphism and second harmonic generation in a novel diamond-like semiconductor: Li{sub 2}MnSnS{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Devlin, Kasey P. [Department of Chemistry and Biochemistry, Duquesne University, Pittsburgh, PA 15282 (United States); Glaid, Andrew J. [Department of Chemistry and Biochemistry, Duquesne University, Pittsburgh, PA 15282 (United States); Center for Computational Sciences, Duquesne University, Pittsburgh, PA 15282 (United States); Brant, Jacilynn A.; Zhang, Jian-Han [Department of Chemistry and Biochemistry, Duquesne University, Pittsburgh, PA 15282 (United States); Srnec, Matthew N. [Department of Chemistry and Biochemistry, Duquesne University, Pittsburgh, PA 15282 (United States); Center for Computational Sciences, Duquesne University, Pittsburgh, PA 15282 (United States); Clark, Daniel J. [Department of Physics, Applied Physics and Astronomy, Binghamton University, Binghamton, NY 13902 (United States); Soo Kim, Yong [Department of Physics, Applied Physics and Astronomy, Binghamton University, Binghamton, NY 13902 (United States); Department of Physics and Energy Harvest-Storage Research Center, University of Ulsan, 680-749 (Korea, Republic of); Jang, Joon I. [Department of Physics, Applied Physics and Astronomy, Binghamton University, Binghamton, NY 13902 (United States); Daley, Kimberly R.; Moreau, Meghann A. [Department of Chemistry and Biochemistry, Duquesne University, Pittsburgh, PA 15282 (United States); Madura, Jeffry D. [Department of Chemistry and Biochemistry, Duquesne University, Pittsburgh, PA 15282 (United States); Center for Computational Sciences, Duquesne University, Pittsburgh, PA 15282 (United States); Aitken, Jennifer A., E-mail: aitkenj@duq.edu [Department of Chemistry and Biochemistry, Duquesne University, Pittsburgh, PA 15282 (United States)

    2015-11-15

    High-temperature, solid-state synthesis in the Li{sub 2}MnSnS{sub 4} system led to the discovery of two new polymorphic compounds that were analyzed using single crystal X-ray diffraction. The α-polymorph crystallizes in Pna2{sub 1} with the lithium cobalt (II) silicate, Li{sub 2}CoSiO{sub 4}, structure type, where Z=4, R1=0.0349 and wR2=0.0514 for all data. The β-polymorph possesses the wurtz-kesterite structure type, crystallizing in Pn with Z=2, R1=0.0423, and wR2=0.0901 for all data. Rietveld refinement of synchrotron X-ray powder diffraction was utilized to quantify the phase fractions of the polymorphs in the reaction products. The α/β-Li{sub 2}MnSnS{sub 4} mixture exhibits an absorption edge of ∼2.6–3.0 eV, a wide region of optical transparency in the mid- to far-IR, and moderate SHG activity over the fundamental range of 1.1–2.1 μm. Calculations using density functional theory indicate that the ground state energies and electronic structures for α- and β-Li{sub 2}MnSnS{sub 4}, as well as the hypothetical polymorph, γ-Li{sub 2}MnSnS{sub 4} with the wurtz-stannite structure type, are highly similar. - Graphical abstract: Two polymorphs, α- and β-Li{sub 2}MnSnS{sub 4}, have been discovered using single crystal X-ray diffraction. Rietveld refinement of synchrotron X-ray powder diffraction data indicates the presence of both polymorphs in the samples that were analyzed. - Highlights: • Li{sub 2}MnSnS{sub 4} exists as two polymorphs crystallizing in the Pna2{sub 1} and Pn space groups. • The α- and β-Li{sub 2}MnSnS{sub 4} mixture exhibits a moderate SHG response over a broad range. • The α- and β-Li{sub 2}MnSnS{sub 4} mixture exhibits an optical absorption edge of ∼2.6–3.0 eV. • Synchrotron powder diffraction data are necessary to distinguish α- and β-Li{sub 2}MnSnS{sub 4.} • Electronic structure calculations show similar total energies for α- and β-Li{sub 2}MnSnS{sub 4}.

  19. Facile in situ hydrothermal synthesis of g-C{sub 3}N{sub 4}/SnS{sub 2} composites with excellent visible-light photocatalytic activity

    Energy Technology Data Exchange (ETDEWEB)

    Deng, Fang; Zhao, Lina; Pei, Xule [Key Laboratory of Jiangxi Province for Persistent Pollutants Control and Resources Recycle, Nanchang 330063 (China); College of Environmental and Chemical Engineering, Nanchang Hangkong University, Nanchang 330063 (China); Luo, Xubiao, E-mail: luoxubiao@126.com [Key Laboratory of Jiangxi Province for Persistent Pollutants Control and Resources Recycle, Nanchang 330063 (China); College of Environmental and Chemical Engineering, Nanchang Hangkong University, Nanchang 330063 (China); Luo, Shenglian, E-mail: sllou@hnu.edu.cn [Key Laboratory of Jiangxi Province for Persistent Pollutants Control and Resources Recycle, Nanchang 330063 (China); College of Environmental and Chemical Engineering, Nanchang Hangkong University, Nanchang 330063 (China)

    2017-03-01

    The g-C{sub 3}N{sub 4}/SnS{sub 2} composites were prepared by in situ hydrothermal method, and the effect of g-C{sub 3}N{sub 4} content on the physical and chemical properties, and photocatalytic performance of g-C{sub 3}N{sub 4}/SnS{sub 2} composites was investigated. The introduction of g-C{sub 3}N{sub 4} enhanced the visible-light absorption of SnS{sub 2}, and reduced the recombination rate of electron-hole pairs. The photocatalytic performance of g-C{sub 3}N{sub 4}/SnS{sub 2} composites was also obviously influenced by g-C{sub 3}N{sub 4} content, and it was found that 15% g-C{sub 3}N{sub 4}/SnS{sub 2} composite exhibited the highest photocatalytic activity and excellent regeneration, which was attributed to the most efficient charge separation, the largest specific surface area and the formation of dominant active species (h{sup +} and ·O{sub 2}{sup −} radicals) during the photocatalytic process. - Graphical abstract: Photocatalytic mechanism of g-C{sub 3}N{sub 4}/SnS{sub 2} composites. - Highlights: • g-C{sub 3}N{sub 4}/SnS{sub 2} composites were fabricated by a in situ hydrothermal process. • g-C{sub 3}N{sub 4} content was optimized, and the optimal g-C{sub 3}N{sub 4} content is 15%. • 15% g-C{sub 3}N{sub 4}/SnS{sub 2} shows the highest visible-light photocatalytic activity. • g-C{sub 3}N{sub 4}/SnS{sub 2} composites exhibit excellent reusability.

  20. Spin structures of S = 5/2 antiferromagnetic triangular lattices: AAg{sub 2}M[VO{sub 4}]{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Moeller, Angela; Amuneke, Ngozi E.; Tapp, Joshua [Department of Chemistry and TcSUH, University of Houston (United States); Cruz, Clarina R. de la [Quantum Condensed Matter Division, ORNL, Oak Ridge (United States)

    2015-07-01

    The AAg{sub 2}M[VO{sub 4}]{sub 2} compounds present a unique series for studying structure-property relationships. The size of the A cation (Ba{sup 2+}, K{sup +}, Rb{sup +}, or Ag{sup +}) controls (i) the inter-layer distances between the magnetic triangular lattices (M, here Mn{sup 2+} or Fe{sup 3+}) and (ii) the distortion of the non-magnetic vanadate units. The crystal and magnetic structures were refined from neutron diffraction data under applied fields (ORNL, HB2A) and reveal the complex magnetic phase diagrams of frustrated S=5/2 triangular lattices with axial and XY-anisotropy, respectively.

  1. New sulfido antimonates of the heavy alkali metals. Synthesis, crystal structure and chemical bonding of (K/Rb/Cs){sub 3}SbS{sub 3} and Cs{sub 3}SbS{sub 4} . H{sub 2}O; Neue Sulfido-Antimonate der schweren Alkalimetalle. Synthese, Kristallstruktur und chemische Bindung von (K/Rb/Cs){sub 3}SbS{sub 3} und Cs{sub 3}SbS{sub 4} . H{sub 2}O

    Energy Technology Data Exchange (ETDEWEB)

    Schindler, Lisa V.; Schwarz, Michael; Roehr, Caroline [Freiburg Univ. (Germany). Inst. fuer Anorganische und Analytische Chemie

    2013-12-15

    The new sulfido antimonates(III) (Rb/Cs){sub 3}SbS{sub 3} were prepared from the alkali metal sulfides Rb{sub 2}S/Cs{sub 2}S{sub 2} and elemental antimony and sulfur or Sb{sub 2}S{sub 3} at reaction temperatures of about 700 C. The known isotypic potassium compound was similarly synthesized from the elements. The structures of the light-yellow crystals were refined using single-crystal X-ray data. Both compounds are isotypic to the respective Na salt forming the Na{sub 3}AsS{sub 3} structure type (cubic, space group P2{sub 1}3, K/Rb/Cs: a = 947.21(7)/982.28(5)/1025.92(5) pm, Z = 4, R1 = 0.0159/0.0560/0.0582). The {psi}-tetrahedral SbS{sub 3}{sup 3-} anions with Sb-S bond lengths of 242 pm are arranged in a cubic face centered packing, in which the three crystallographically different A{sup +} cations occupy the tetrahedral and octahedral voids, overall exhibiting a distorted octahedral sulfur coordination. The chemical bonding and the characteristics of the stereochemically active lone electron pair have been investigated by means of FP-LAPW band structure calculations. Needle-shaped crystals of the monohydrate of the antimony(V) salt Cs{sub 3}SbS{sub 4} . H{sub 2}O were obtained from a suspension of Sb{sub 2}O{sub 3}, CsOH and elemental sulfur. Cs{sub 3}SbS{sub 4} . H{sub 2}O crystallizes in a new structure type (monoclinic, space group P2{sub 1}/c, a = 987.17(10), b = 994.83(7), c = 1600.46(14) pm, {beta} = 126.895(8) , Z = 4, R1 = 0.0234). As expected, the Sb-S distances (233.1-234.7 pm) in the nearly ideally tetrahedral anion SbS{sub 4}{sup 3-} are considerably shorter than in the antimonates(III) but match the bond lengths in the anhydrous sulfido antimonate(V) Cs{sub 3}SbS{sub 4}. Due to their similar fcc-like anion packing and the stereochemically active lone electron pair of Sb in the antimonates(III), the whole series of compounds A{sub 3}Sb{sup III,V}S{sub 3/4} shows a uniform structure relation, which is elucidated using crystallographic group

  2. Uniformly active phase loaded selective catalytic reduction catalysts (V{sub 2}O{sub 5}/TNTs) with superior alkaline resistance performance

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Haiqiang; Wang, Penglu [Key Laboratory of Environment Remediation and Ecological Health, Ministry of Education, College of Environmental & Resources Science, Zhejiang University, 310058 Hangzhou (China); Zhejiang Provincial Engineering Research Center of Industrial Boiler & Furnace Flue Gas Pollution Control, Hangzhou 310027 (China); Chen, Xiongbo [South China Institute of Environmental Sciences, Ministry of Environmental Protection, Guangzhou 510655 (China); Wu, Zhongbiao, E-mail: zbwu@zju.edu.cn [Key Laboratory of Environment Remediation and Ecological Health, Ministry of Education, College of Environmental & Resources Science, Zhejiang University, 310058 Hangzhou (China); Zhejiang Provincial Engineering Research Center of Industrial Boiler & Furnace Flue Gas Pollution Control, Hangzhou 310027 (China)

    2017-02-15

    Highlights: • VOSO{sub 4} exhibited better synergistic effect with titanate nanotubes than NH{sub 4}VO{sub 3}. • Ion-exchange reaction occurs between VOSO{sub 4} and titanate nanotubes. • Ion-exchange resulting in uniformly vanadium distribution on titanate nanotubes. • VOSO{sub 4}-based catalyst exhibited impressive SCR activity and alkaline resistance. - Abstract: In this work, protonated titanate nanotubes was performed as a potential useful support and different vanadium precursors (NH{sub 4}VO{sub 3} and VOSO{sub 4}) were used to synthesize deNO{sub x} catalysts. The results showed that VOSO{sub 4} exhibited better synergistic effect with titanate nanotubes than NH{sub 4}VO{sub 3}, which was caused by the ion-exchange reaction. Then high loading content of vanadium, uniformly active phase distribution, better dispersion of vanadium, more acid sites, better V{sup 5+}/V{sup 4+} redox cycles and superior oxygen mobility were achieved. Besides, VOSO{sub 4}-based titanate nanotubes catalysts also showed enhanced alkaline resistance than particles (P25) based catalysts. It was strongly associated with its abundant acid sites, large surface area, flexible redox cycles and oxygen transfer ability. For the loading on protonated titanate nanotubes, active metal with cation groups was better precursors than anion ones. V{sub 2}O{sub 5}/TNTs catalyst was a promising substitute for the commercial vanadium catalysts and the work conducted herein provided a useful idea to design uniformly active phase loaded catalyst.

  3. Novel Au/CaIn{sub 2}S{sub 4} nanocomposites with plasmon-enhanced photocatalytic performance under visible light irradiation

    Energy Technology Data Exchange (ETDEWEB)

    Li, Jie; Meng, Suci, E-mail: mengsc@ujs.edu.cn; Wang, Tianyong; Xu, Qing; Shao, Leqiang; Jiang, Deli, E-mail: dlj@ujs.edu.cn; Chen, Min

    2017-02-28

    Highlights: • Au/CaIn{sub 2}S{sub 4} nanocomposites were fabricated by a simple photoreduction process. • The nanocomposites shown plasmon-enhanced visible light photocatalytic activity. • The enhanced activity was mainly due to improved separation of charge carriers. • The superoxide radicals and holes are the two main photoactive species. - Abstract: A series of Au/CaIn{sub 2}S{sub 4} nanocomposites with different Au contents were prepared by a simple photoreduction process. Under visible light irradiation, the as-prepared Au/CaIn{sub 2}S{sub 4} nanocomposites exhibited plasmon-enhanced photocatalytic activity for the degradation of methylene blue (MB) compared to that of bare CaIn{sub 2}S{sub 4}. The sample with 4 wt% Au hybridized CaIn{sub 2}S{sub 4} exhibited the highest photocatalytic efficiency for MB degradation compared with those of the other nanocomposites. The mechanism for improving the photocatalytic performance of the Au/CaIn{sub 2}S{sub 4} nanocomposites was proposed by using the photoluminescence measurement and electrochemical analyses. The enhanced photocatalytic performance could be attributed to the high separation efficiency of the photogenerated electron-hole pairs. This work could provide a new insight into the fabrication of CaIn{sub 2}S{sub 4}-based plasmonic photocatalysts with enhanced performance.

  4. Denitrogenation and desulphurization during hydropyrolysis of coal in H{sub 2}/Ar plasma jet

    Energy Technology Data Exchange (ETDEWEB)

    Bao, W.; Zhang, J.; Shen, S.; Cao, Q.; Lu, Y. [Taiyuan University of Technology, Taiyuan (China)

    2007-03-15

    The denitrogenation and desulphurization during hydropyrolysis of six Chinese coals were systematically investigated in H{sub 2}/Ar plasma jet. The results from experiments show that HCN is the main product of coal-N at high temperature. Only a low amount of NH{sub 3} is formed. Yield of HCN depends on coal types and coal feeding rate, but NH{sub 3} does not change obviously. Yields of HCN and NH{sub 3} decrease with the increase of oxygen contents in coal during hydropyrolysis in H{sub 2}/Ar plasma jet. The change of feeding rate affects the formation of H{sub 2}S from the conversion of coal-S. The mole ratios of n(N)/n(C) and n(S)/n(C) in all char samples are less than that of coal. The results suggest that hydropyrolysis in H{sub 2}/Ar plasma jet is an efficient method for denitrogenation and desulphurization. In the present experimental conditions, the denitrogenation and desulphurization percentages reach up to 50% and 55% for Yanzhou coal, respectively. Yima coal can reach up to 40% and 60%. 11 refs., 3 figs., 3 tabs.

  5. Cu{sub 2}ZnSnS{sub 4} thin films obtained by sulfurization of evaporated Cu{sub 2}SnS{sub 3} and ZnS layers: Influence of the ternary precursor features

    Energy Technology Data Exchange (ETDEWEB)

    Robles, V.; Guillén, C., E-mail: c.guillen@ciemat.es; Trigo, J.F.; Herrero, J.

    2017-04-01

    Highlights: • Kesterite Cu{sub 2}ZnSnS{sub 4} is got by sulfurization of evaporated Cu{sub 2}SnS{sub 3} and ZnS layers. • Smooth films are obtained by decreasing the growth temperature of Cu{sub 2}SnS{sub 3}. • The lattice strain and the electrical conductivity increase with the Cu-content. • The energy gap diminishes as the Cu-content and/or the surface roughness increase. - Abstract: Cu{sub 2}ZnSnS{sub 4} (CZTS) thin films have been grown by sulfurization of Cu{sub 2}SnS{sub 3} (CTS) and ZnS layers evaporated on glass substrates. Four CTS precursor films have been tested, with two different atomic compositions (Cu/Sn = 1.7 and Cu/Sn = 2.1) and substrate temperatures (350 and 450 °C), together with analogous ZnS layers deposited by maintaining the substrate at 200 °C. The sulfurization of the CTS and ZnS stacked layers was performed at 500 °C during 1 h. The evolution of the crystalline structure, morphology, optical and electrical properties from each CTS precursor to the CZTS compound has been studied, especially the influence of the ternary precursor features on the quaternary film characteristics. The kesterite structure has been identified after sulfurization of the various samples, with main (112) orientation and mean crystallite sizes S{sub 112} = 40–56 nm, being higher for the Cu-poor compositions. The CZTS average roughness has varied in a wide interval R{sub a} = 8–66 nm, being directly related to the CTS precursor layer, which becomes rougher for a higher deposition temperature or Cu content. Besides, the band gap energy and the electrical resistivity of the CZTS films have changed in the ranges E{sub g} = 1.54–1.64 eV and ρ = 0.2–40 Ωcm, both decreasing when the Cu content and/or the surface roughness increase.

  6. Method of using a nuclear magnetic resonance spectroscopy standard. [SO/sub 2/ in gases by fluorescence

    Science.gov (United States)

    Spicer, L.D.; Bennett, D.W.; Davis, J.F.

    1983-05-09

    (CH/sub 3/)/sub 3/SiNSO is produced by the reaction of ((CH/sub 3/)/sub 3/SI)/sub 2/NH with SO/sub 2/. Also produced in the reaction are ((CH/sub 3/)/sub 3/Si)/sub 2/O and a new solid compound (NH/sub 4/)((CH/sub 3/)/sub 3/SiOSO/sub 2/). Both (CH/sub 3/)/sub 3/SiNSO and (NH/sub 4/)((CH/sub 3/)/sub 3/SiOSO/sub 2/) have fluorescent properties. The reaction of the subject invention is used in a method of measuring the concentration of SO/sub 2/ pollutants in gases. By the method, a sample of gas is bubbled through a solution of ((CH/sub 3/)/sub 3/Si)/sub 2/NH, whereby any SO/sub 2/ present in the gas will react to produce the two fluorescent products. The measured fluorescence of these products can then be used to calculate the concentration of SO/sub 2/ in the original gas sample. The solid product (NH/sub 4/)((CH/sub 3/)/sub 3/SiOSO/sub 2/) may be used as a standard in solid state NMR spectroscopy, wherein the resonance peaks of either /sup 1/H, /sup 13/C, /sup 15/N, or /sup 29/Si may be used as a reference.

  7. Electronic structure of Cu{sub 2}ZnSn(S{sub x}Se{sub 1-x}){sub 4} surface and CdS/Cu{sub 2}ZnSn(S{sub x}Se{sub 1-x}){sub 4} interface

    Energy Technology Data Exchange (ETDEWEB)

    Udaka, Yusuke; Takaki, Shin' ichi; Isowaki, Keisuke; Terada, Norio [Graduate School of Science and Engineering, Kagoshima University, 1-21-40 Korimoto, Kagoshima 890-0065 (Japan); Nagai, Takehiko; Kim, Kang Min; Kim, Shinho; Tampo, Hitoshi; Shibata, Hajime; Matsubara, Koji; Niki, Shigeru [Research Center for Photovoltaics, National Institute of Advanced Industrial Science and Technology, 1-1-1 Umezono, Tsukuba 305-8568 (Japan); Sakai, Noriyuki; Kato, Takuya; Sugimoto, Hiroki [Solar Frontier K.K., 123-1 Shimo-Kawairi, Atsugi 243-0206 (Japan)

    2017-06-15

    Changes of the electronic structure of the Cu{sub 2}ZnSn(S{sub x}Se{sub 1-x}){sub 4} [CZTSSe] films and the band alignment at the interfaces between CdS buffer and the CZTSSe in conjunction with the anion-mixing ratio x = 0-1 have been investigated using in situ X-ray, ultraviolet photoemission spectroscopy (XPS, UPS), and inverse photoemission spectroscopy (IPES). Changes of the UPS and IPES spectra in conjunction with x have revealed that the electronic structure of the CZTSSe surface is characterized with the preferential rise of conduction band minimum (CBM) in conjunction with the increase of x. As x increases, interface induced band bending decreases from 0.5 to 0.6 at the CdS/CZTSe (x = 0) interface to 0.1-0.2 at the CdS/CZTS (x = 1) one. And the downward shift of CBM due to the deposition of the CdS layer is enhanced as x increases. These changes result in the monotonous decrease of conduction band offset (CBO) in conjunction with the increase of x: CBO at the x = 0 and 1 interfaces are +0.5 and -0.14 to -0.15 eV, respectively. The values of CBO are consistent with the device properties; occasional emergence of double junction like current-voltage characteristics in the CdS/CZTSe-based cells, serious voltage-loss in the CdS/CZTS ones, and the highest performance achieved in the CdS/CZTSSe ones. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  8. The crystal structure of Cs{sub 2}S{sub 2}O{sub 3}.H{sub 2}O

    Energy Technology Data Exchange (ETDEWEB)

    Winkler, Verena; Schlosser, Marc; Pfitzner, Arno [Regensburg Univ. (Germany). Inst. fuer Anorganische Chemie

    2016-08-01

    A reinvestigation of the alkali metal thiosulfates has led to the new phase Cs{sub 2}S{sub 2}O{sub 3}.H{sub 2}O. At first cesium thiosulfate monohydrate was obtained as a byproduct of the synthesis of Cs{sub 4}In{sub 2}S{sub 5}. Further investigations were carried out using the traditional synthesis reported by J. Meyer and H. Eggeling. Cs{sub 2}S{sub 2}O{sub 3}.H{sub 2}O crystallizes in transparent, colorless needles. The crystal structure of the title compound was determined by single crystal X-ray diffraction at room temperature: space group C2/m (No. 12), unit cell dimensions: a = 11.229(4), b = 5.851(2), c = 11.260(5) Aa, β = 95.89(2) , with Z = 4 and a cell volume of V = 735.9(5) Aa{sup 3}. The positions of all atoms including the hydrogen atoms were located in the structure refinement. Cs{sub 2}S{sub 2}O{sub 3}.H{sub 2}O is isotypic with Rb{sub 2}S{sub 2}O{sub 3}.H{sub 2}O. Isolated tetrahedra [S{sub 2}O{sub 3}]{sup 2-} are coordinated by the alkali metal cations, and in addition they serve as acceptors for hydrogen bonding. For both Cs atoms the shortest distances are observed to oxygen atoms of the S{sub 2}O{sub 3}{sup 2-} anions whereas the terminating sulfur atom has its shortest contacts to the water hydrogen atoms. Thus, an extended hydrogen bonding network is formed. The title compound has also been characterized by IR spectroscopy. IR spectroscopy reveals the vibrational bands of the water molecules at 3385 cm{sup -1}. They show a red shift in the OH stretching and bending modes as compared to free water. This is due both to the S..H hydrogen bonding and to the coordination of H{sub 2}O molecules to the cesium atoms.

  9. Nanostructurization effects in PVP-stabilized tetra-arsenic tetra-sulfide As{sub 4}S{sub 4} nanocomposites

    Energy Technology Data Exchange (ETDEWEB)

    Shpotyuk, O., E-mail: olehshpotyuk@yahoo.com [Institute of Physics of Jan Dlugosz University in Czestochowa, 13/15, Al. Armii Krajowej, Czestochowa, 42200 (Poland); Vlokh Institute of Physical Optics, 23, Dragomanov Str., Lviv, 79005 (Ukraine); Scientific Research Company “Carat”, 202, Stryjska Str., 79031, Lviv (Ukraine); Bujňáková, Z.; Baláž, P. [Institute of Geotechnics of Slovak Academy of Sciences, 45, Watsonova Str., Košice, 04001 (Slovakia); Ingram, A. [Opole University of Technology, 75, Ozimska Str., Opole, 45370 (Poland); Demchenko, P. [Ivan Franko National University of Lviv, 1, Universytetska Str., 79000 Lviv (Ukraine); Kovalskiy, A. [Department of Physics & Astronomy, Austin Peay State University, Clarksville, TN, 37044 (United States); Vlcek, M. [Department of General and Inorganic Chemistry, Faculty of Chemistry, University of Pardubice, 532 10, Pardubice (Czech Republic); Shpotyuk, Ya. [Ivan Franko National University of Lviv, 1, Universytetska Str., 79000 Lviv (Ukraine); Centre for Innovation and Transfer of Natural Sciences and Engineering Knowledge, 1, Pigonia Str., 35310, Rzeszow (Poland); Cebulski, J.; Dziedzic, A. [Centre for Innovation and Transfer of Natural Sciences and Engineering Knowledge, 1, Pigonia Str., 35310, Rzeszow (Poland)

    2017-01-15

    Nanostructurization in three types of tetra-arsenic tetra-sulfide As{sub 4}S{sub 4} polymorphs composed by (1) preferential β-As{sub 4}S{sub 4}, (2) realgar α-As{sub 4}S{sub 4} and (3) admixture of As{sub 4}S{sub 4} in the form of β-realgar, pararealgar and intermediate χ-phase subjected to mechanochemical ball milling in a water solution of polyvinylpyrrolidone (PVP) are characterized with multiexperimental structure-sensitive probes. Void structure of pelletized As{sub 4}S{sub 4}-PVP nanocomposites is probed by positron annihilation lifetime spectroscopy complemented with atomic-sensitive techniques such as X-ray powder diffraction, Raman scattering and scanning electron microscopy with energy-dispersive X-ray spectroscopy. Appearance of arsenolite As{sub 2}O{sub 3} crystallites is character for all As{sub 4}S{sub 4} polymorphs affected by wet milling. Positron annihilation lifetime data considered in terms of substitution positron-positronium trapping confirm complicated nature of nanocomposites. Modified x3-x2-coupling decomposition algorithm developed in addition to unconstrained x3-term fitting procedure is applied to parameterize annihilation channels in these nanocomposites. Interfacial free-volume voids between neighboring nanoparticles in PVP environment are defined as most favorable trapping sites, they being rather loosely composed by As{sub 4}S{sub 4} crystallites in full respect to variety of crystallographic polymorphs used for milling. Detected annihilation channels are ascribed preferentially to intrinsic free-volume voids insensitive to trapping states at the surface of oxidized nanocomposites. - Highlights: • PVP-stabilized tetra-arsenic tetra-sulfide nanocomposites prepared by wet milling. • As{sub 4}S{sub 4}-PVP composites by complementary atomic-specific and deficient structure probes. • Surface oxidation due to crystalline arsenolite As{sub 2}O{sub 3} under wet milling. • Free-volume structure of PVP-stabilized As{sub 4}S{sub 4

  10. Band alignment at the Cu{sub 2}ZnSn(S{sub x}Se{sub 1-x}){sub 4}/CdS interface

    Energy Technology Data Exchange (ETDEWEB)

    Haight, Richard; Barkhouse, Aaron; Gunawan, Oki; Shin, Byungha; Copel, Matt; Hopstaken, Marinus; Mitzi, David B [IBM TJ Watson Research Center, P.O. Box 218, Yorktown Hts., New York 10598 (United States)

    2011-06-20

    Energy band alignments between CdS and Cu{sub 2}ZnSn(S{sub x}Se{sub 1-x}){sub 4} (CZTSSe) grown via solution-based and vacuum-based deposition routes were studied as a function of the [S]/[S+Se] ratio with femtosecond laser ultraviolet photoelectron spectroscopy, photoluminescence, medium energy ion scattering, and secondary ion mass spectrometry. Band bending in the underlying CZTSSe layer was measured via pump/probe photovoltage shifts of the photoelectron spectra and offsets were determined with photoemission under flat band conditions. Increasing the S content of the CZTSSe films produces a valence edge shift to higher binding energy and increases the CZTSSe band gap. In all cases, the CdS conduction band offsets were spikes.

  11. Preparation of {sup 35}SO{sub 4}H{sub 2} and of some other {sup 35}S labeled mineral compounds; Preparation de {sup 35}SO{sub 4}H{sub 2} et de quelques autres composes mineraux simples marques a {sup 35}S

    Energy Technology Data Exchange (ETDEWEB)

    De la Gueronniere, E; Henry, R [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1958-07-01

    Methods of preparation, from pile irradiated KCI, of the following labeled molecules are described: - carrier free H{sub 2}SO{sub 4} - SCd (100 m curies/milli mole) - solution of SNa{sub 2} (100 m curies/milli mole) - solution of SK{sub 2} (100 m curies/milli mole) - S metalloid (100 m curies/milli mole) - SO{sub 3}Na{sub 2} (90 m curies/milli mole) - S{sub 2}C{sub 3}Na{sub 2} (50 m curies/mammalia). (author) [French] On decrit les methodes de preparation, a partir de KCl irradie dans les piles, des molecules suivantes marquees au {sup 35}S: - SO{sub 4}H{sub 2} (sans entraineur) - SCd (100 mcuries/millimole) - solution de SNa{sub 2} (100 mcuries/millimole) - solution de SK{sub 2} (100 mcuries/millimole) - S metalloide (100 mcuries/millimole) - Na{sub 2}SO{sub 3} (90 mcuries/millimole) - Na{sub 2}S{sub 2}C{sub 3} (50 mcuries/milIimole). (auteur)

  12. Hierarchical Fe{sub 3}O{sub 4}@MoS{sub 2}/Ag{sub 3}PO{sub 4} magnetic nanocomposites: Enhanced and stable photocatalytic performance for water purification under visible light irradiation

    Energy Technology Data Exchange (ETDEWEB)

    Guo, Na [Key Laboratory of Wetland Ecology and Environment, Northeast Institute of Geography and Agroecology, Chinese Academy of Sciences, Changchun 130102 (China); Graduate School of the Chinese Academy of Sciences, Beijing 100039 (China); Li, Haiyan; Xu, Xingjian [Key Laboratory of Wetland Ecology and Environment, Northeast Institute of Geography and Agroecology, Chinese Academy of Sciences, Changchun 130102 (China); Yu, Hongwen, E-mail: yuhw@neigae.ac.cn [Key Laboratory of Wetland Ecology and Environment, Northeast Institute of Geography and Agroecology, Chinese Academy of Sciences, Changchun 130102 (China)

    2016-12-15

    Highlights: • The FM/A-6% possesses a large specific surface area: 76.56 m{sup 2}/g. • The FM/A-6% displays high photocatalytic stability. • The FM/A-6% can be collected easily from the water by magnetic field. - Abstract: Novel hierarchical Fe{sub 3}O{sub 4}@MoS{sub 2}/Ag{sub 3}PO{sub 4} magnetic nanophotocatalyst with remarkable photocatalytic capability were prepared by simply depositing the Ag{sub 3}PO{sub 4} onto the surface of crumpled Fe{sub 3}O{sub 4}@MoS{sub 2} nanosphere. The nanocomposites were characterized by XRD, TEM, HRTEM, XPS, BET, and UV–vis DRS. The outcome of the photocatalytic experiments demonstrated that Fe{sub 3}O{sub 4}@MoS{sub 2}/Ag{sub 3}PO{sub 4} with 6 wt% content of Ag{sub 3}PO{sub 4} (FM/A-6%) showed the highest photocatalytic activity upon the degradation Congo red (CR) and Rhodamine B (RhB) under both visible light and simulated sunlight irradiation. In addition, FM/A-6% possessed larger specific surface area (76.56 m{sup 2}/g) and excellent optical property. The possible Z-scheme charge carriers transfer mechanism for the enhanced photocatalytic properties of the FM/A-6% was also discussed. The Z-scheme charge carriers transfer mechanism established between MoS{sub 2} and Ag{sub 3}PO{sub 4} facilitate the charge separation efficiency. Moreover, FM/A-6% can be separated and collected easily by external magnetic field and maintain high activity after five times photoreaction cycles. Given the remarkable photocatalytic performance and high stability of FM/A-6% nanocomposite, it is looking forward to exhibit great potential for applications in water purification.

  13. NaPdPS{sub 4} and RbPdPS{sub 4}: systems with infinite straight ((1)/({infinity}))[PdPS{sub 4}]{sup -} chains soluble in polar solvents and the structure of cubic RbPdPS{sub 4}{l_brace}Rb{sub 0.33}P{sub 0.4}S{sub 2.23}O{sub x}{r_brace}

    Energy Technology Data Exchange (ETDEWEB)

    Coste, Servane; Hanko, Jason; Bujoli-Doeuff, Martine; Louarn, Guy; Evain, Michel; Brec, Raymond; Alonso, Bruno; Jobic, S; Kanatzidis, Mercouri G

    2003-11-01

    The synthesis, crystal structures, chemical and spectroscopic properties of NaPdPS{sub 4}, RbPdPS{sub 4}, and RbPdPS{sub 4}{l_brace}Rb{sub 0.33}P{sub 0.4}S{sub 2.23}O{sub x}{r_brace} are described. NaPdPS{sub 4}, RbPdPS{sub 4}, are isostructural and crystallize in the tetragonal system I4/mcm with cell parameters a=7.3074(8) A, c=12.2308(14) A and a=8.2954(3) A, c=12.2284(4) A respectively. RbPdPS{sub 4}{l_brace}Rb{sub 0.33}P{sub 0.4}S{sub 2.23}O{sub x}{r_brace} is cubic, space group Pm-3n and a=12.0042(2) A. All compounds contain the same ((1)/({infinity}))[PdPS{sub 4}]{sup -} chains made of alternating square planar Pd{sup 2+} cations and tetrahedral [PS{sub 4}]{sup 3-} anions. RbPdPS{sub 4}{l_brace}Rb{sub 0.33}P{sub 0.4}S{sub 2.23}O{sub x}{r_brace} contains co-crystallized highly disordered molecular species encapsulated within [Rb{sub 8}] cubic cavities. Spectroscopic solid state {sup 31}P NMR, infrared and Raman data as well as elemental analysis suggest that these species could be S{sub n}{sup 2-} (n=3 or 4) anions and possibly cationic [P{sub 4}S{sub 6}O]{sup 6+} fragments. NaPdPS{sub 4} and RbPdPS{sub 4} exhibit exfoliative dissolution in polar solvents giving rise to solutions that show signs of complex fluid behavior.

  14. Study of the effect of different mixed supports on the catalytic activity and the structure of Bi{sub 2}Mo{sub x}W{sub 1-x}O{sub 6} catalysts; Estudio del efecto de diferentes soportes mixtos en la actividad catalitica y las caracteristicas estructurales de catalizadores de Bi{sub 2}Mo{sub x}W{sub 1-x}O{sub 6}

    Energy Technology Data Exchange (ETDEWEB)

    Rangel, R.; Cervantes L, J. L.; Espino, J. [Universidad Michoacana de San Nicolas de Hidalgo, Facultad de Ingenieria Quimica, Division de Estudios de Posgrado, 58060 Morelia, Michoacan (Mexico); Nunez G, R. [IPN, Centro de Investigacion y de Estudios Avanzados, Unidad Merida, Departamento de Fisica Aplicada, 97310 Merida, Yucatan (Mexico); Bartolo P, P. [Universidad de Sonora, Departamento de Matematicas, 83000 Hermosillo, Sonora (Mexico); Gomez C, A.; Diaz, G., E-mail: rrangel@umich.mx [UNAM, Instituto de Fisica, 04510 Mexico D. F. (Mexico)

    2014-07-01

    A series of Bi{sub 2}Mo{sub x}W{sub 1-x}O{sub 6} catalysts supported on Al{sub 2}O{sub 3}-SiO{sub 2}, SiO{sub 2}-TiO{sub 2} and activated carbon were synthesized. The aim was to compare the different supports and calcination temperature of catalysts, studying their efficiency and activation temperature in the CO oxidation reaction. The catalysts active phase, Bi{sub 2}Mo{sub x}W{sub 1-x}O{sub 6} was made by means of chemical precipitation procedure starting from high purity (NH{sub 4}){sub 6}Mo{sub 7}O{sub 24}·4H{sub 2}O, (NH{sub 4}){sub 6}W{sub 12}O{sub 6}·H{sub 2}O, Bi(NO{sub 3}){sub 2}·5H{sub 2}O compounds, which afterwards, were supported on Al{sub 2}O{sub 3}-SiO{sub 2}, SiO{sub 2}-TiO{sub 2} and activated carbon through impregnation. The catalysts characterization was carried out by means of X-ray diffraction analysis, scanning electron microscopy and surface area determination (Bet method). Regarding the catalytic activity the Bi{sub 2}Mo{sub x}W{sub 1-x}O{sub 6}/carbon activated compound synthesized at 500 grades C was the best catalyst being activated at 125 grades C reaching 90% conversion. It is concludes that was observed an effect of calcination temperature and the support on the different values reached for the catalytic activity. (Author)

  15. Centrosymmetry vs noncentrosymmetry in La{sub 2}Ga{sub 0.33}SbS{sub 5} and Ce{sub 4}GaSbS{sub 9} based on the interesting size effects of lanthanides: Syntheses, crystal structures, and optical properties

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, Hua-Jun, E-mail: cszzl772002@yeah.net [Laboratory of Applied Research on the Characteristic Resources in the North of Guizhou Province, School of Chemistry and Chemical Engineering, Zunyi Normal College, Zunyi, Guizhou 563002 (China); State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002 (China)

    2016-05-15

    Two new quaternary sulfides La{sub 2}Ga{sub 0.33}SbS{sub 5} and Ce{sub 4}GaSbS{sub 9} have been prepared from stoichiometric elements at 1223 K in an evacuated silica tube. Interestingly, La{sub 2}Ga{sub 0.33}SbS{sub 5} crystallizes in the centrosymmetric structure, while Ce{sub 4}GaSbS{sub 9} crystallizes in the noncentrosymmetric structure, which show obvious size effects of lanthanides on the crystal structures of these two compounds. Ce{sub 4}GaSbS{sub 9} belongs to RE{sub 4}GaSbS{sub 9} (RE=Pr, Nd, Sm, Gd–Ho) structure type with a=13.8834(9) Å, b=14.3004(11) Å, c=14.4102(13) Å, V=2861.0(4) Å{sup 3}. The structure features infinite chains of [Ga{sub 2}Sb{sub 2}S{sub 11}{sup 10–}]{sub ∞} propagating along a direction separated by Ce{sup 3+} cations and S{sup 2−} anions. La{sub 2}Ga{sub 0.33}SbS{sub 5} adopts the family of La{sub 4}FeSb{sub 2}S{sub 10}-related structure with a=7.5193(6) Å, c=13.4126(17) Å, V=758.35(13) Å{sup 3}. Its structure is built up from the alternate stacking of La/Sb/S and La/Ga/S 2D building blocks. The La/Sb/S slabs consist of teeter-totter chains of Sb1S{sub 4} seesaws, which are connected via sharing the apexes of μ{sub 4}-S1. Moreover, La1 is positionally disordered with Sb1 and stabilized in a bicapped trigonal prismatic coordination sphere. Between these La/Sb/S slabs, La2S{sub 8} square antiprisms are connected via edge-sharing into 2D building blocks, creating tetrahedral sites partially occupied by the Ga1 atoms. UV/Vis diffuse reflectance spectroscopy study shows that the optical gap of La{sub 2}Ga{sub 0.33}SbS{sub 5} is about 1.76 eV. - Graphical abstract: Two new quaternary sulfides La{sub 2}Ga{sub 0.33}SbS{sub 5} and Ce{sub 4}GaSbS{sub 9} have been prepared by solid-state reactions. Ce{sub 4}GaSbS{sub 9} crystallizes in RE{sub 4}GaSbS{sub 9} (RE=Pr, Nd, Sm, Gd–Ho) structure type, while La{sub 2}Ga{sub 0.33}SbS{sub 5} belongs to the family of La{sub 4}FeSb{sub 2}S{sub 10}-related structure and exhibits an

  16. Effect of layer number on recovery rate of WS{sub 2} nanosheets for ammonia detection at room temperature

    Energy Technology Data Exchange (ETDEWEB)

    Qin, Ziyu [State Key Laboratory of Materials Processing and Die Mould Technology, Huazhong University of Science and Technology (HUST), No. 1037, Luoyu Road, Wuhan 430074 (China); Hubei Collaborative Innovation Center for Advanced Organic Chemical Materials, Hubei University, Wuhan 430062 (China); Zeng, Dawen, E-mail: dwzeng@mail.hust.edu.cn [State Key Laboratory of Materials Processing and Die Mould Technology, Huazhong University of Science and Technology (HUST), No. 1037, Luoyu Road, Wuhan 430074 (China); Hubei Collaborative Innovation Center for Advanced Organic Chemical Materials, Hubei University, Wuhan 430062 (China); Zhang, Jia; Wu, Congyi; Wen, Yanwei; Shan, Bin; Xie, Changsheng [State Key Laboratory of Materials Processing and Die Mould Technology, Huazhong University of Science and Technology (HUST), No. 1037, Luoyu Road, Wuhan 430074 (China)

    2017-08-31

    Highlights: • Reasons for room-temperature difficult recovery of WS{sub 2} sensors for NH{sub 3} detection. • The excellent recovery within 271.9 s was observed for single-layer WS{sub 2} sensor. • The recovery time of WS{sub 2} sensor has a anti-linear relation with number of layer. - Abstract: Tungsten disulfide (WS{sub 2}), as a representative layered transition metal dichalcogenides (TMDs), is expected as a promising candidate for high-performance NH{sub 3} sensor at room temperature. Unfortunately, the common WS{sub 2} based NH{sub 3} sensors are difficult to recovery at room temperature, which severely limits its application. Hence, how to improve recovery has become an urgent problem to be solved. Herein, we prepare five types of WS{sub 2} nanosheets with different layer numbers from bulk to monolayer, and find that the recovery time of NH{sub 3} gas sensor is rapidly linear shorten as the number of layers decreasing. Through the first-principles calculation of the interaction between NH{sub 3} and WS{sub 2} substance, the different binding energy between ammonia and the surface (−0.179 eV) and interlayer (−0.356 eV) of layered WS{sub 2}, as well as the different electron transfer way, should be responsible for the difficult recovery rate of various WS{sub 2} samples. Therefore, reducing the number of layer of WS{sub 2} is a promising approach to speed up recovery. Based on this conclusion, we successfully prepare a fast recoverable ammonia gas sensor based on single layer WS{sub 2}, which exhibits exciting fast recovery within 271.9 s at room temperature without any condition. Moreover, our work also can act as a reference for other gas detection of TMDs based gas sensor to improve the gas performance at room-temperature.

  17. Study of the fragmentation of astrophysical interest molecules (C{sub n}H{sub m}) induced by high velocity collision; Etude de la fragmentation de molecules d'interet astrophysique de type C{sub n}H{sub m} par collision atomique de haute vitesse

    Energy Technology Data Exchange (ETDEWEB)

    Tuna, Th

    2008-07-15

    This work shows the study of atom-molecule collision processes in the high velocity domain (v=4,5 a.u). The molecules concerned by this work are small unsaturated hydrocarbons C{sub 1-4}H and C{sub 3}H{sub 2}. Molecules are accelerated with the Tandem accelerator in Orsay and their fragmentation is analyzed by the 4{pi}, 100% efficient detector, AGAT. Thanks to a shape analysis of the current signal from the silicon detectors in association with the well known grid method, we are able to measure all the fragmentation channels of the incident molecule. These dissociation measurements have been introduced in the modelization of two objects of the interstellar medium in which a lot of hydrocarbon molecules have been observed (TMC1, horse-head nebula). We have extended our branching ratios obtained by high velocity collision to other electronic processes included in the chemical database like photodissociation and dissociative recombination. This procedure is feasible under an assumption of the statistical point of view of the molecular fragmentation. The deviations following our modification are very small in the modelization of TMC1 but significant in the photodissociation region. The first part is dedicated to the description of the experimental setting that has enabled us to study the fragmentation of C{sub n}H{sub m} molecules: the Orsay's Tandem accelerator and the Agat detector. The second part deals with negative ion sources and particularly with the Sahat source that is based on electronic impact and has shown good features for the production of anions and correct stability for its use with accelerators. The third part is dedicated to the experimental results in terms of cross-sections, number of fragments and branching ratios, associated to the various collisional processes. The last part presents an application of our measurement of fragmentation data to astro-chemistry. In this field, the simulation codes of the inter-stellar medium require databases

  18. Influence of substrates on photoelectrochemical performance of sprayed n-CdIn{sub 2}S{sub 4} electrodes

    Energy Technology Data Exchange (ETDEWEB)

    Sawant, R.R.; Shinde, S.S.; Bhosale, C.H.; Rajpure, K.Y. [Electrochemical Materials Laboratory, Department of Physics, Shivaji University, Kolhapur 416 004 (India)

    2010-07-15

    Cadmium indium sulphide (CdIn{sub 2}S{sub 4}) electrodes have been prepared onto the preheated fluorine doped tin oxide (FTO) coated glass and stainless steel (SS) substrates at optimized deposition conditions by using spray pyrolysis. Influence of substrates on the photoelectrochemical (PEC) performance has been carried out using cell configuration n-CdIn{sub 2}S{sub 4}/1 M (NaOH + Na{sub 2}S + S)/C for studying the current-voltage (I-V), photovoltaic output, photovoltaic rise and decay, photo and spectral responses and capacitance-voltage (C-V) characteristics. The junction ideality factor in dark (n{sub D}) and light (n{sub L}), series and shunt resistances (R{sub s} and R{sub sh}), fill factor (FF) and efficiency ({eta}) for the cell have been estimated. The measured fill factor (FF) and cell efficiency ({eta}) of the cells are found to be 0.47%, 0.38%, and 1.06%, 0.38% for FTO and SS substrates respectively. The Energy band diagram of band bending has been constructed using the physical parameters estimated from Mott-Schottky plots. Mott-Schottky plots shows the flat-band potential (V{sub fb}) of CdIn{sub 2}S{sub 4} films to be -1.15 V/SCE and -0.90 V/SCE on FTO and SS substrates respectively. (author)

  19. Oxygen influencing the photocarriers lifetime of CH{sub 3}NH{sub 3}PbI{sub 3−x}Cl{sub x} film grown by two-step interdiffusion method and its photovoltaic performance

    Energy Technology Data Exchange (ETDEWEB)

    Yuan, Shuai; Qiu, Zhiwen; Zhang, Hailiang; Gong, Haibo; Cao, Bingqiang, E-mail: mse-caobq@ujn.edu.cn [Laboratory of Inorganic Energy and Environment Materials, School of Material Science and Engineering, University of Jinan, Jinan 250022, Shandong (China); Hao, Yufeng [Department of Mechanical Engineering, Columbia University, New York, New York 10027 (United States)

    2016-01-18

    During the growth of CH{sub 3}NH{sub 3}PbI{sub 3−x}Cl{sub x} (MAPbI{sub 3−x}Cl{sub x}) perovskite films by the two-step inter-diffusion method, the presence of a trace amount of oxygen gas is critical to their physical properties and photovoltaic performance. As the oxygen concentration increases, poor film morphologies and incomplete surface coverage are observed. Moreover, by XRD, Raman scattering, and photoluminescence measurements, we find that MAPbI{sub 3−x}Cl{sub x} grains become more distorted and the electron-hole recombination rate dramatically increases. Higher oxygen concentration triggers a sharp decrease in the current density and the fill factor of corresponding solar cells, which degrades device performance, on average, from 14.3% to 4.4%. This work proves the importance of controlling the oxygen atmosphere in the fabrication of high-performance perovskite solar cells.

  20. Structural study of (N{sub 2}H{sub 5},H){sub 2.9}U{sub 1.1}Ce{sub 0.9}(C{sub 2}O{sub 4}){sub 5}·10H{sub 2}O from a conventional X-ray diffraction diagram obtained on a powder synthesized by a fast vortex process

    Energy Technology Data Exchange (ETDEWEB)

    Brackx, E., E-mail: Emmanuelle.brackx@cea.fr [CEA, DEN, DTEC, SGCS, LMAC, Marcoule, 30207 Bagnols sur Cèze (France); Laval, J.P. [Centre Européen de la Céramique, SPCTS, UMR-CNRS 7315, Université de Limoges, Faculté des Sciences, 12 rue Atlantis, 87068 Limoges (France); Dugne, O. [CEA, DEN, DTEC, SGCS, LMAC, Marcoule, 30207 Bagnols sur Cèze (France); Feraud, J.P. [CEA, DEN, DTEC, SGCS, LGCI, Marcoule, 30207 Bagnols sur Cèze (France); Arab-Chapelet, B. [CEA, DEN, DRCP, SCPS, LC2A, Marcoule, 30207 Bagnols sur Cèze (France)

    2015-01-15

    In the context of research on U/minor actinides for nuclear fuel reprocessing in the transmutation process, developments are first studied with surrogates containing uranium and lanthanides to facilitate testing. The tests consist of precipitating and calcining a hydrazinium uranium/cerium oxalate. The structure of this oxalate had not been previously determined, but was necessary to validate the physicochemical mechanisms involved. The present study, firstly demonstrates the structural similarity of the U/Ce oxalate phase (N{sub 2}H{sub 5},H){sub 2.9}U{sub 1.1}Ce{sub 0.9}(C{sub 2}O{sub 4}){sub 5}·10H{sub 2}O, synthesized using a vortex precipitator for continuous synthesis of actinide oxalates, with previously known oxalates, crystallizing in P6{sub 3}/mmc symmetry, obtained by more classical methods. This fast precipitation process induces massive nucleation of fine powders. Their structural and microstructural determination confirms that the raw and dried phases belong to the same structural family as (NH{sub 4}){sub 2}U{sub 2}(C{sub 2}O{sub 4}){sub 5}·0.7H{sub 2}O whose structure was described by Chapelet-Arab in P6{sub 3}/mmc symmetry, using single crystal data. However, they present an extended disorder inside the tunnels of the structure, even after drying at 100 °C, between water and hydrazinium ions. This disorder is directly related to the fast vortex method. This structure determination can be used as a basis for further semi-quantitative analysis on the U/minor actinides products formed under various experimental conditions. - Highlights: • Uranium cerium oxalate precipitate characterization by X-ray powder diffraction. • Morphology characterization by SEM analysis. • Structure determination by unit cell Rietveld refinement.

  1. The effect of different pH modifier on formation of CdS nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Xiaoxiao, Ren [State Key Laboratory of Silicon Materials, Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027 (China); Zhao Gaoling [State Key Laboratory of Silicon Materials, Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027 (China)], E-mail: glzhao@zju.edu.cn; Hong, Li; Wei, Wu; Gaorong, Han [State Key Laboratory of Silicon Materials, Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027 (China)

    2008-10-06

    CdS nanoparticles were prepared by hydrothermal method. The effects of pH modifier on the properties of CdS particles were studied. NaOH and NH{sub 4}OH were chosen as the pH modifier. The morphology and optical properties of CdS particles were characterized by transmitted electron microscope (TEM) and optical absorption spectra analysis, respectively. The particle size of the samples whose pH modifier is NaOH was smaller than that of the CdS samples with NH{sub 4}OH at the same pH value. Optical absorption edge of CdS shifted to longer wavelength with increasing pH value. Optical absorption edge of the samples with NH{sub 4}OH as pH modifier shifted to the longer wavelength more significantly than that of those samples with NaOH as pH modifier. When CdS particles were adsorbed to the TiO{sub 2} electrodes, the photoelectrochemical property of CdS-sensitized TiO{sub 2} electrode showed that the samples with NH{sub 4}OH as pH modifier had higher photocurrent than those samples with NaOH.

  2. Thermodynamic properties of CuCr/sub 2/S/sub 4/ solid solutions in Cusub(1/2)Msub(1/2) Crsub(2)Ssub(4) (M - Ga, In)

    Energy Technology Data Exchange (ETDEWEB)

    Titov, V.V.; Kesler, Ya.A.; Shelkotunov, V.A.; Gordeev, I.V.; Tret' yakov, Yu.D.

    1985-04-01

    By means of an adiabatic calorimeter and quartz dilatometer for CuCr/sub 2/S/sub 4/ in Cusub(1/2)Msub(1/2) Crsub(2)Ssub(4) (M-Ga, In) temperature dependences of heat capacity are determined. The contribution of various components into heat capacity is estimated, thermodynamic parameters of magnetic transformation are calculated.

  3. Difference in chemical reactions in bulk plasma and sheath regions during surface modification of graphene oxide film using capacitively coupled NH{sub 3} plasma

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Sung-Youp; Kim, Chan; Kim, Hong Tak, E-mail: zam89blue@gmail.com [Department of Physics, Kyungpook National University, Daegu 702-701 (Korea, Republic of)

    2015-09-14

    Reduced graphene oxide (r-GO) films were obtained from capacitively coupled NH{sub 3} plasma treatment of spin-coated graphene oxide (GO) films at room temperature. Variations were evaluated according to the two plasma treatment regions: the bulk plasma region (R{sub bulk}) and the sheath region (R{sub sheath}). Reduction and nitridation of the GO films began as soon as the NH{sub 3} plasma was exposed to both regions. However, with the increase in treatment time, the reduction and nitridation reactions differed in each region. In the R{sub bulk}, NH{sub 3} plasma ions reacted chemically with oxygen functional groups on the GO films, which was highly effective for reduction and nitridation. While in the R{sub sheath}, physical reactions by ion bombardment were dominant because plasma ions were accelerated by the strong electrical field. The accelerated plasma ions reacted not only with the oxygen functional groups but also with the broken carbon chains, which caused the removal of the GO films by the formation of hydrocarbon gas species. These results showed that reduction and nitridation in the R{sub bulk} using capacitively coupled NH{sub 3} plasma were very effective for modifying the properties of r-GO films for application as transparent conductive films.

  4. One-pot hydrothermal synthesis of Ni-doped ZnIn{sub 2}S{sub 4} nanostructured film photoelectrodes with enhanced photoelectrochemical performance

    Energy Technology Data Exchange (ETDEWEB)

    Fan, Bing; Chen, Zhihong; Liu, Qiong; Zhang, Zhengguo; Fang, Xiaoming, E-mail: cexmfang@scut.edu.cn

    2016-05-01

    Graphical abstract: - Highlights: • Ni-doped ZnIn{sub 2}S{sub 4} photoelectrodes were synthesized by one-pot hydrothermal method. • Enhanced PEC performances are achieved by Ni-doped ZnIn{sub 2}S{sub 4} film photoelectrodes. • Ni-doped ZnIn{sub 2}S{sub 4} photoelectrodes possess superior photocarriers transfer abilities. • The optimal Ni content of ZnIn{sub 2}S{sub 4} photoelectrode is 2 wt%. - Abstract: Nanostructured Ni-doped ZnIn{sub 2}S{sub 4} films were prepared on the FTO conductive glass substrates by a one-pot hydrothermal method. The obtained films consist of nanosheets perpendicular to the FTO glass substrate, exhibiting a net-like porous microstructure. The doping of Ni into the lattice of ZnIn{sub 2}S{sub 4} is revealed by the X-ray diffraction (XRD) and high resolution transmission electron microscopy (HRTEM) characterizations. The results from the energy-dispersive spectroscopy (EDS) and X-ray photoelectron spectrometer (XPS) confirm the existence of Ni in the doped sample. The optical absorption of the Ni-doped samples is slightly stronger than that of the undoped one. Compared with the undoped sample, the Ni-doped ZnIn{sub 2}S{sub 4} photoelectrodes show enhanced photocurrent response and reach a maximum at the Ni content of 2 wt%. The carrier concentration and mobility of all the samples were estimated by using Hall measurements. The carrier concentration decreases with the increase of Ni content, and 2 wt% Ni-doped ZnIn{sub 2}S{sub 4} photoelectrode has the highest mobility, which is up to 840 cm{sup 2}/Vs. The results from the electrochemical impedance spectroscopy (EIS) measurements indicate that the lowest charge transfer resistance is achieved by the 2 wt% Ni-doped ZnIn{sub 2}S{sub 4} photoelectrode, agreeing with its best PEC performance. The photocurrent densities vs. time curves demonstrate that the stability of the 2 wt% Ni-doped ZnIn{sub 2}S{sub 4} photoelectrode is better than that of the undoped one. The enhanced PEC performance

  5. Investigation of the molecular motions in Cd(NH/sub 3/)/sub 6/Cl/sub 2/ by NMR spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Pislewski, N [Polska Akademia Nauk, Poznan. Inst. Fizyki Molekularnej; Ferris, L T.H. [University Coll., London (UK). Dept. of Chemistry

    1981-07-01

    NMR results are reported for intramolecular motion in Cd(NH/sub 3/)/sub 6/Cl/sub 2/. Below the 180 K phase transition, the motion of the NH/sub 3/ groups is well described by the Hilt-Hubbard theory with an activation energy of 9.63 kJ/mol. The inter-proton distance in NH/sub 3/ determined from relaxational measurements is 0.161 nm. Several K below and above the transition point, two phases with different spin-lattice relaxation times coexist.

  6. Promoting Ti{sub 4}C{sub 2}S{sub 2} strain induced precipitation during asymmetrical hot rolling to improve r value and advantaged texture in Ti stabilized IF steel

    Energy Technology Data Exchange (ETDEWEB)

    Dong, Futao, E-mail: dongft@sina.com [College of Metallurgy and Energy, Hebei United University, Tangshan 063000 (China); Xue, Fei [College of Electrical Engineering, Hebei United University, Tangshan 063000 (China); Du, Linxiu; Liu, Xianghua [The State Key Laboratory of Rolling and Automation, Northeastern University, Shenyang 110819 (China)

    2015-01-25

    Highlights: • We study Ti{sub 4}C{sub 2}S{sub 2} strain induced precipitation in Ti stabilized IF steel. • The PTT diagram is obtained by plotting 1/A{sub r}–time curves. • Hot rolling at the nose of P{sub s} line effectively promotes Ti{sub 4}C{sub 2}S{sub 2} precipitation. • Annealed sheet with promoted Ti{sub 4}C{sub 2}S{sub 2} exhibits higher r value and stronger γ fiber texture. • Adverse impact of tiny TiC has been significantly mitigated. - Abstract: The kinetic of Ti{sub 4}C{sub 2}S{sub 2} strain induced precipitation in a Ti stabilized IF steel was investigated using two stage interrupted compression test with high true strain (0.5). The PTT (precipitation–time–temperature) diagram was obtained by plotting 1/A{sub r}–time curves. TEM (transmission electron microscopy) observation confirmed that the evolution of Ti{sub 4}C{sub 2}S{sub 2} precipitate in the quenched samples of thermal simulation is in good agreement with the PTT diagram. Hot strips were produced at three different rolling temperatures with high strain and slight shear deformation. It was found that hot rolling at the nose temperature of the P{sub s} line of the PTT diagram can effectively promote the precipitation of Ti{sub 4}C{sub 2}S{sub 2} and retard the precipitation of TiC. Cold rolled and annealed sheets from hot strip containing higher volume fraction of Ti{sub 4}C{sub 2}S{sub 2} exhibited higher r value and stronger γ fiber texture with equal {1 1 1}〈1 1 2〉 and {1 1 1}〈1 1 0〉 components. By contrast, cold rolled and annealed sheets from hot strips containing lower volume fraction of Ti{sub 4}C{sub 2}S{sub 2} represented lower r values and weaker γ fiber texture with significant drops from {1 1 1}〈1 1 2〉 to {1 1 1}〈1 1 0〉 component.

  7. Bonding of NH{sub 3}, CO, and NO to NiO and Ni-doped MgO: a problem for density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Pacchioni, Gianfranco [Dipartimento di Scienza dei Materiali, Universita di Milano-Bicocca (Italy); Di Valentin, Cristiana [Dipartimento di Scienza dei Materiali, Universita di Milano-Bicocca (Italy); Dominguez-Ariza, David [Departament de Quimica FIsica i Centre de Recerca en Quimica Teorica, Universitat de Barcelona i Parc Cientific de Barcelona, C/ Marti i Franques 1, E-08028 Barcelona (Spain); Illas, Francesc [Departament de QuImica FIsica i Centre de Recerca en Quimica Teorica, Universitat de Barcelona i Parc CientIfic de Barcelona, C/ Marti i Franques 1, E-08028 Barcelona (Spain); Bredow, Thomas [Theoretische Chemie, Universitaet Hannover, Am Kleinen Felde 30, 30167 Hannover (Germany); Kluener, Thorsten [Department Chemical Physics, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin (Germany); Staemmler, Volker [Lehrstuhl fuer Theoretische Chemie, Ruhr-Universitaet Bochum, 44780 Bochum (Germany)

    2004-07-07

    Recent experimental results (Hoeft et al 2001 Phys. Rev. Lett. 87 086101) have questioned the capability of current theoretical methods for describing the bonding of NH{sub 3}, CO, and NO with the NiO(100) surface. We show that these systems do indeed represent a challenge to theory. For different reasons, density functional theory (DFT) fails in describing the bonding of these molecules to the NiO surface. The gradient-corrected functionals which work better for the properties of NH{sub 3}/NiO and CO/NiO (energies, geometries, vibrations) provide wrong answers for NO/NiO and vice versa. This is not due to the well-known difficulty as regards DFT describing the insulating character of NiO. In fact, exactly the same problem is found for isolated Ni{sup 2+} impurities in MgO. A correct description of the bonding of both closed-shell (NH{sub 3} and CO) and open-shell (NO) molecules to Ni{sub x}Mg{sub 1-x}O is obtained only after inclusion of dynamical correlation and dispersion forces via wavefunction-based methods. However, even with correlated calculations some uncertainties exist regarding the predicted value of the energy of adsorption of NO on NiO. While CASPT2 calculations reach reasonable agreement with experiment, the results of approximate coupled-cluster calculations (the multi-configuration coupled-electron-pair approach) substantially underestimate the adsorption energy.

  8. Excellent photocatalytic hydrogen production over CdS nanorods via using noble metal-free copper molybdenum sulfide (Cu{sub 2}MoS{sub 4}) nanosheets as co-catalysts

    Energy Technology Data Exchange (ETDEWEB)

    Hong, Sangyeob; Kumar, D. Praveen; Reddy, D. Amaranatha; Choi, Jiha; Kim, Tae Kyu, E-mail: tkkim@pusan.ac.kr

    2017-02-28

    Highlights: • Developed Cu{sub 2}MoS{sub 4} nanosheets as co-catalysts. • Cu{sub 2}MoS{sub 4} as active replacements for precious noble metal. • Controlled charge recombination for use in photocatalytic H{sub 2} evolution. • Obtained superior rate of H{sub 2} production by using Cu{sub 2}MoS{sub 4} loaded CdS nanorods. - Abstract: Charge carrier recombination and durability issues are major problems in photocatalytic hydrogen (H{sub 2}) evolution processes. Thus, there is a very important necessitate to extend an efficient photocatalyst to control charge-carrier dynamics in the photocatalytic system. We have developed copper molybdenum sulfide (Cu{sub 2}MoS{sub 4}) nanosheets as co-catalysts with CdS nanorods for controlling charge carriers without recombination for use in photocatalytic H{sub 2} evolution under simulated solar light irradiation. Effective control and utilization of charge carriers are possible by loading Cu{sub 2}MoS{sub 4} nanosheets onto the CdS nanorods. The loading compensates for the restrictions of CdS, and stimulated synergistic effects, such as efficient photoexcited charge separation, lead to an improvement in photostability because of the layered structure of the Cu{sub 2}MoS{sub 4}nanosheets. These layered Cu{sub 2}MoS{sub 4} nanosheets have emerged as novel and active replacements for precious noble metal co-catalysts in photocatalytic H{sub 2} production by water splitting. We have obtained superior H{sub 2} production rates by using Cu{sub 2}MoS{sub 4} loaded CdS nanorods. The physicochemical properties of the composites are analyzed by diverse characterization techniques.

  9. Evidence of superoxide radical contribution to demineralization of sulfamethoxazole by visible-light-driven Bi{sub 2}O{sub 3}/Bi{sub 2}O{sub 2}CO{sub 3}/Sr{sub 6}Bi{sub 2}O{sub 9} photocatalyst

    Energy Technology Data Exchange (ETDEWEB)

    Ding, Shiyuan; Niu, Junfeng, E-mail: junfengn@bnu.edu.cn; Bao, Yueping; Hu, Lijuan

    2013-11-15

    Highlights: • Bi{sub 2}O{sub 3}/Bi{sub 2}O{sub 2}CO{sub 3}/Sr{sub 6}Bi{sub 2}O{sub 9} can degrade SMX efficiently using visible light. • 36% of TOC reduction was achieved after 120 min treatment. • The main mineralization products were confirmed. • Formation of O{sub 2}·{sup −} was evidenced by using ESR and a chemiluminescent probe. -- Abstract: Photocatalytic degradation of sulfamethoxazole (SMX) was investigated using Bi{sub 2}O{sub 3}/Bi{sub 2}O{sub 2}CO{sub 3}/Sr{sub 6}Bi{sub 2}O{sub 9} (BSO) photocatalyst under visible light (>420 nm) irradiation. The photochemical degradation of SMX followed pseudo-first-order kinetics. The reaction kinetics was determined as a function of initial SMX concentrations (5–20 mg L{sup −1}), initial pH (3–11) and BSO concentrations (6–600 mg L{sup −1}). Approximately, 90% of SMX (10 mg L{sup −1}) degradation and 36% of TOC reduction were achieved at pH 7.0 after 120 min irradiation. The main mineralization products, including NH{sub 4}{sup +}, NO{sub 3}{sup −}, SO{sub 4}{sup 2−} and CO{sub 2}, as well as intermediates 3-amino-5-methylisoxazole (AMI), p-benzoquinone (BZQ), and sulfanilic acid (SNA) were detected in aqueous solution. The formation of O{sub 2}·{sup −} radical was evidenced by using electron spin resonance and a chemiluminescent probe, luminal. A possible degradation mechanism involving excitation of BSO, followed by charge injection into the BSO conduction band and formation of reactive superoxide radical (O{sub 2}·{sup −}) was proposed for the mineralization of SMX. During the reaction, the O{sub 2}·{sup −} radical attacks the sulfone moiety and causes the cleavage of the S-N bond, which leads to the formation of two sub-structure analogs, AMI and SNA.

  10. Synthesis, structural and electrical properties of [C{sub 2}H{sub 10}N{sub 2}][(SnCl(NCS){sub 2}]{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Karoui, Sahel [Laboratoire genie de materiaux et environnement, ENIS, BP.1173,3038- Sfax, Universite de Sfax (Tunisia); Kamoun, Slaheddine, E-mail: slah.kamoun@gmail.com [Laboratoire genie de materiaux et environnement, ENIS, BP.1173,3038- Sfax, Universite de Sfax (Tunisia); Jouini, Amor [Laboratoire de Chimie du Solide, Departement de Chimie, Faculte des Sciences de Monastir, 5019 Monastir (Tunisia)

    2013-01-15

    Synthesis, structural and electrical properties are given for a new organic stannous pseudo halide material. The structure of the [C{sub 2}H{sub 10}N{sub 2}][(SnCl(NCS){sub 2}]{sub 2} reveals that the adjacent Sn(II) centres are bridged by a pair of SCN{sup -} anions to form a 1-D array giving rise to the anionic chains (SnCl(NCS){sub 2}){sub n}{sup n-}. These chains are themselves interconnected by means of N-H Horizontal-Ellipsis Cl(S) hydrogen bonds originating from the organic cation [(NH{sub 3}){sub 2}(CH{sub 2}){sub 2}]{sup 2+}. The AC impedance measurements were performed as a function of both frequency and temperature. The electrical conduction and dielectric relaxation have been studied. The activation energy associated with the electrical relaxation determined from the electric modulus spectra was found close to that of the activation energy obtained for DC conductivity. The conduction mechanisms are attributed to the quantum mechanical tunneling model in phase I and to the proton hopping among hydrogen vacancies in phase II. - Graphical abstract: Atomic coordination in [C2H10N2][SnCl(NCS)2)2]. Highlights: Black-Right-Pointing-Pointer X-ray diffraction analysis shows the 1D network character of the structure. Black-Right-Pointing-Pointer DSC experiments show a phase transition at 336 K. Black-Right-Pointing-Pointer The AC conductivity is interpreted in terms of Jonsher's law. Black-Right-Pointing-Pointer Two conduction mechanisms are proposed for phase I and II.

  11. Low-temperature solid-state preparation of ternary CdS/g-C{sub 3}N{sub 4}/CuS nanocomposites for enhanced visible-light photocatalytic H{sub 2}-production activity

    Energy Technology Data Exchange (ETDEWEB)

    Cheng, Feiyue; Yin, Hui; Xiang, Quanjun, E-mail: xiangqj@mail.hzau.edu.cn

    2017-01-01

    Highlights: • CdS/g-C{sub 3}N{sub 4}/CuS composite were synthesized by low-temperature solid-state method. • CdS/g-C{sub 3}N{sub 4}/CuS show enhanced visible-light photocatalytic H{sub 2} evolution activity. • The enhanced photocatalytic H{sub 2} production activity is due to the heterojunction. • Heterojunction between the components promote charge separation/transfer property. - Abstract: Low-temperature solid-state method were gradually demonstrated as a high efficiency, energy saving and environmental protection strategy to fabricate composite semiconductor materials. CdS-based multiple composite photocatalytic materials have attracted increasing concern owning to the heterostructure constituents with tunable band gaps. In this study, the ternary CdS/g-C{sub 3}N{sub 4}/CuS composite photocatalysts were prepared by a facile and novel low-temperature solid-state strategy. The optimal ternary CdS/g-C{sub 3}N{sub 4}/CuS composite exhibits a high visible-light photocatalytic H{sub 2}-production rate of 57.56 μmol h{sup −1} with the corresponding apparent quantum efficiency reaches 16.5% at 420 nm with Na{sub 2}S/Na{sub 2}SO{sub 3} mixed aqueous solution as sacrificial agent. The ternary CdS/g-C{sub 3}N{sub 4}/CuS composites show the enhanced visible-light photocatalytic H{sub 2}-evolution activity comparing with the binary CdS-based composites or simplex CdS. The enhanced photocatalytic activity is ascribed to the heterojunctions and the synergistic effect of CuS and g-C{sub 3}N{sub 4} in promotion of the charge separation and charge mobility. This work shows that the low-temperature solid-state method is efficient and environmentally benign for the preparation of CdS-based multiple composite photocatalytic materials with enhanced visible-light photocatalytic H{sub 2}-production activity.

  12. Plasmochemical modification of aluminum-zinc alloys using NH{sub 3}-Ar atmosphere with anti-wear coatings deposition

    Energy Technology Data Exchange (ETDEWEB)

    Kyzioł, Karol, E-mail: kyziol@agh.edu.pl [Faculty of Materials Science and Ceramics, AGH University of Science and Technology, A. Mickiewicza Av. 30, 30 059 Kraków (Poland); Koper, Katarzyna [Faculty of Materials Science and Ceramics, AGH University of Science and Technology, A. Mickiewicza Av. 30, 30 059 Kraków (Poland); Kaczmarek, Łukasz [Institute of Materials Science and Engineering, Lodz University of Technology, Stefanowskiego Str. 1/15, 90 924 Łódz (Poland); Grzesik, Zbigniew [Faculty of Materials Science and Ceramics, AGH University of Science and Technology, A. Mickiewicza Av. 30, 30 059 Kraków (Poland)

    2017-03-01

    This paper constitutes a continuation of studies on modification technologies for 7075 series aluminum alloys (Al-Zn) in plasmochemical conditions using the RF CVD (Radio-Frequency Chemical Vapor Deposition) method. This technique is simultaneously the second stage of alloy ageing. The presented results concern optimization of alloy surface modification using N{sup +} ions (in NH{sub 3} or NH{sub 3}/Ar atmosphere) before obtaining a DLC (Diamond-Like Carbon) layer doped with Si and N. From the results it can be concluded that the most profitable mechanical properties (H, ca. 12 GPa and E, ca. 115 GPa) are obtained when the SiCNH coating process is preceded by Al-Zn alloy surface modification with nitrogen ions. These ions are provided by a flowing NH{sub 3} and Ar gas mixture (1:1 ratio). In these process conditions, the lowest tribological wear of the surface is also observed. Furthermore, the obtained coating exhibits a fine-grained structure. - Highlights: • Surface properties of Al-Zn alloy after plasma processes are investigated. • Modification in a RF reactor was the second stage of ageing. • The N{sup +} ion treatments of aluminum substrates was justified. • SiCNH coatings obtained on Al alloys significantly improve mechanical parameters.

  13. Cu{sub 2}ZnSn(S,Se){sub 4} from Cu{sub x}SnS{sub y} nanoparticle precursors on ZnO nanorod arrays

    Energy Technology Data Exchange (ETDEWEB)

    Kavalakkatt, Jaison, E-mail: jai.k@web.de [Helmholtz-Zentrum Berlin fuer Materialien und Energie, Hahn-Meitner-Platz 1, D-14109 Berlin (Germany); Freie Universitaet Berlin, Berlin (Germany); Lin, Xianzhong; Kornhuber, Kai [Helmholtz-Zentrum Berlin fuer Materialien und Energie, Hahn-Meitner-Platz 1, D-14109 Berlin (Germany); Kusch, Patryk [Freie Universitaet Berlin, Berlin (Germany); Ennaoui, Ahmed [Helmholtz-Zentrum Berlin fuer Materialien und Energie, Hahn-Meitner-Platz 1, D-14109 Berlin (Germany); Reich, Stephanie [Freie Universitaet Berlin, Berlin (Germany); Lux-Steiner, Martha Ch. [Helmholtz-Zentrum Berlin fuer Materialien und Energie, Hahn-Meitner-Platz 1, D-14109 Berlin (Germany); Freie Universitaet Berlin, Berlin (Germany)

    2013-05-01

    Solar cells with Cu{sub 2}ZnSnS{sub 4} absorber thin films have a potential for high energy conversion efficiencies with earth-abundant and non-toxic elements. In this work the formation of CZTSSe from Cu{sub x}SnS{sub y} nanoparticles (NPs) deposited on ZnO nanorod (NR) arrays as precursors for zinc is investigated. The NPs are prepared using a chemical route and are dispersed in toluene. The ZnO NRs are grown on fluorine doped SnO{sub 2} coated glass substrates by electro deposition method. A series of samples are annealed at different temperatures between 300 °C and 550 °C in selenium containing argon atmosphere. To investigate the products of the reaction between the precursors the series is analyzed by means of X-ray diffraction (XRD) and Raman spectroscopy. The morphology is recorded by scanning electron microscopy (SEM) images of broken cross sections. The XRD measurements and the SEM images show the disappearing of ZnO NRs with increasing annealing temperature. Simultaneously the XRD and Raman measurements show the formation of CZTSSe. The formation of secondary phases and the optimum conditions for the preparation of CZTSSe is discussed. - Highlights: ► Cu{sub x}SnS{sub y} nanoparticles are deposited on ZnO nanorod arrays. ► Samples are annealed at different temperatures (300–550 °C) in Se/Ar-atmosphere. ► Raman spectroscopy, X-ray diffraction and electron microscopy are performed. ► ZnO disappears with increasing annealing temperature. ► With increasing temperature Cu{sub x}SnS{sub y} and ZnO form Cu{sub 2}ZnSn(S,Se){sub 4}.

  14. New compounds bearing [M(S{sub 2}O{sub 7}){sub 3}]{sup 2-} anions (M = Si, Ge, Sn): Syntheses and characterization of A{sub 2}[Si(S{sub 2}O{sub 7}){sub 3}] (A = Na, K, Rb), A{sub 2}[Ge(S{sub 2}O{sub 7}){sub 3}] (A = Li, Na, K, Rb, Cs), A{sub 2}[Sn(S{sub 2}O{sub 7}){sub 3}] (A = Na, K), and the unique germanate Hg{sub 2}[Ge(S{sub 2}O{sub 7}){sub 3}]Cl{sub 2} with cationic {sup 1}{sub ∞}[HgCl{sub 2/2}]{sup +} chains

    Energy Technology Data Exchange (ETDEWEB)

    Logemann, Christian; Witt, Julia; Wickleder, Mathias S. [Universitaet Oldenburg, Institut fuer Reine und Angewandte Chemie (Germany); Gunzelmann, Daniel; Senker, Juergen [Universitaet Bayreuth, Lehrstuhl fuer Anorganische Chemie III (Germany)

    2012-10-15

    The reaction of the group 14 tetrachlorides MCl{sub 4} (M = Si, Ge, Sn) with oleum (65 % SO{sub 3}) at elevated temperatures led to the unique anionic complexes [M(S{sub 2}O{sub 7}){sub 3}]{sup 2-} that show the central M atoms in coordination of three chelating S{sub 2}O{sub 7}{sup 2-} groups. The mean distances M-O within the complexes increase from 175 pm (M = Si) via 186 pm (M = Ge) up to 200 pm (M = Sn). The charge balance for the [M(S{sub 2}O{sub 7}){sub 3}]{sup 2-} anions is achieved by alkaline metal ions A{sup +} (A = Li, Na, K, Rb, Cs) which were implemented in the syntheses in form of their sulfates. The size of the A{sup +} ions, i.e. their coordination requirement causes the crystallographic differences in the crystal structures, while the structure of the complex [M(S{sub 2}O{sub 7}){sub 3}]{sup 2-} anions remains essentially unaffected. Furthermore, we were able to characterize the unique germanate Hg{sub 2}[Ge(S{sub 2}O{sub 7}){sub 3}]Cl{sub 2} which forms when HgCl{sub 2} is added as a source for the counter cation. The Hg{sup 2+} and the Cl{sup -} ions form infinite cationic chains according to {sup 1}{sub ∞}[HgCl{sub 2/2}]{sup +} which take care for the charge compensation. For selected examples of the compounds the thermal behavior has been monitored by means of thermal analyses and X-ray powder diffraction. For A being an alkaline metal the decomposition product is a mixture of the sulfates A{sub 2}SO{sub 4} and the dioxides MO{sub 2}, whereas Hg{sub 2}[Ge(S{sub 2}O{sub 7}){sub 3}]Cl{sub 2} shows a more complicated decomposition. The tris-(disulfato)-silicate Na{sub 2}[Si(S{sub 2}O{sub 7}){sub 3}] has additionally been examined by solid state {sup 29}Si and {sup 23}Na NMR spectroscopic measurements. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  15. Comparative first-principle analysis of un-doped and V{sup 3+}-doped {alpha}-ZnAl{sub 2}S{sub 4} spinel

    Energy Technology Data Exchange (ETDEWEB)

    Brik, M.G. [Institute of Physics, University of Tartu, Riia 142, Tartu 51014 (Estonia); Nazarov, M., E-mail: mvnazarov@mail.ru [School of Materials and Mineral Resources Engineering, Universiti Sains Malaysia, 14300 Nibong Tebal, Penang (Malaysia); Institute of Applied Physics, Academiei Street 5, Chisinau MD-2028, Republic of Moldova (Moldova, Republic of); Ahmad-Fauzi, M.N. [School of Materials and Mineral Resources Engineering, Universiti Sains Malaysia, 14300 Nibong Tebal, Penang (Malaysia); Kulyuk, L.; Anghel, S. [Institute of Applied Physics, Academiei Street 5, Chisinau MD-2028, Republic of Moldova (Moldova, Republic of); Sushkevich, K. [Moldova State University, Mateevici Street 60, Chisinau, MD-2009, Republic of Moldova (Moldova, Republic of); Boulon, G. [Physical Chemistry of Luminescent Materials, Claude Bernard Lyon 1 University, UMR 5620 CNRS, La Doua, 69622 Villeurbanne (France)

    2012-09-15

    The experimental and theoretical studies of the optical properties of pure {alpha}-ZnAl{sub 2}S{sub 4} and {alpha}-ZnAl{sub 2}S{sub 4}:V{sup 3+} crystals were carried out. The ab initio and crystal field calculations of the structural and optical properties of {alpha}-ZnAl{sub 2}S{sub 4}:V{sup 3+} were compared with the corresponding experimental data. It was shown that the lowest vanadium 3d states are located at about 1.36 eV above the valence band's top. The complete energy level scheme of the {alpha}-ZnAl{sub 2}S{sub 4}:V{sup 3+} system, which includes the host's electronic band structure and impurity ion's energy levels, was suggested on the basis of the performed calculations. - Highlights: Black-Right-Pointing-Pointer Experimental and theoretical studies of {alpha}-ZnAl{sub 2}S{sub 4} and {alpha}-ZnAl{sub 2}S{sub 4}:V{sup 3+} crystals were carried out. Black-Right-Pointing-Pointer Ab inito and crystal field calculations were used in structural and spectroscopic analyses. Black-Right-Pointing-Pointer The complete energy level scheme of the {alpha}-ZnAl{sub 2}S{sub 4}:V{sup 3+} system was suggested. Black-Right-Pointing-Pointer The lowest vanadium 3d states are located at about 1.36 eV above the valence band's top.

  16. The uranium(VI) oxoazides [UO{sub 2}(N{sub 3}){sub 2}.CH{sub 3}CN], [(bipy){sub 2}(UO{sub 2}){sub 2}(N{sub 3}){sub 4}], [(bipy)UO{sub 2}(N{sub 3}){sub 3}]{sup -}, [UO{sub 2}(N{sub 3}){sub 4}]{sup 2-}, and [(UO{sub 2}){sub 2}(N{sub 3}){sub 8}]{sup 4-}

    Energy Technology Data Exchange (ETDEWEB)

    Haiges, Ralf; Christe, Karl O. [Loker Hydrocarbon Research Institute and Department of Chemistry, University of Southern California, Los Angeles, CA (United States); Vasiliu, Monica; Dixon, David A. [Department of Chemistry, The University of Alabama, Tuscaloosa, AL (United States)

    2017-01-12

    The reaction between [UO{sub 2}F{sub 2}] and an excess of Me{sub 3}SiN{sub 3} in acetonitrile solution results in fluoride-azide exchange and the uranium(VI) dioxodiazide adduct [UO{sub 2}(N{sub 3}){sub 2}.CH{sub 3}CN] was isolated in quantitative yield. The subsequent reaction of [UO{sub 2}(N{sub 3}){sub 2}.CH{sub 3}CN] with 2,2{sup '}-bipyridine (bipy) resulted in the formation of the azido-bridged binuclear complex [(bipy){sub 2}(UO{sub 2}){sub 2}(N{sub 3}){sub 4}]. The triazido anion [(bipy)UO{sub 2}(N{sub 3}){sub 3}]{sup -} was obtained by the reaction of [UO{sub 2}(N{sub 3}){sub 2}.CH{sub 3}CN] with stoichiometric amounts of bipy and the ionic azide [PPh{sub 4}][N{sub 3}]. The reaction of [UO{sub 2}(N{sub 3}){sub 2}] with two equivalents of the [PPh{sub 4}][N{sub 3}] resulted in the formation of the mononuclear tetraazido anion [UO{sub 2}(N{sub 3}){sub 4}]{sup 2-} as well as the azido-bridged binuclear anion [(UO{sub 2}){sub 2}(N{sub 3}){sub 8}]{sup 4-}. The novel uranium oxoazides were characterized by their vibrational spectra and in the case of [(bipy){sub 2}(UO{sub 2}){sub 2}(N{sub 3}){sub 4}].CH{sub 3}CN, [PPh{sub 4}][(bipy)UO{sub 2}(N{sub 3}){sub 3}], [PPh{sub 4}]{sub 2}[UO{sub 2}(N{sub 3}){sub 4}], [PPh{sub 4}]{sub 2}[UO{sub 2}(N{sub 3}){sub 4}].2CH{sub 3}CN, and [PPh{sub 4}]{sub 4}[(UO{sub 2}){sub 2}(N{sub 3}){sub 8}].4CH{sub 3}CN by their X-ray crystal structures. (copyright 2017 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)

  17. Study on the mechanism of deoxidization and purification for Li{sub 2}BeF{sub 4} molten salt via graphite nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Xie, Meng-ya [Shanghai University, Department of Chemistry, Shanghai 200444 (China); Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800 (China); Li, Li [Shanghai University, Department of Chemistry, Shanghai 200444 (China); Ding, Ya-ping, E-mail: wdingyp@sina.com [Shanghai University, Department of Chemistry, Shanghai 200444 (China); Zhang, Guo-xin, E-mail: zgxstone@hotmail.com [Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800 (China)

    2017-04-15

    Graphite nanoparticles originated from high purity graphite crucible were used for deoxidization and purification of Li{sub 2}BeF{sub 4} molten salt containing a bit of (NH{sub 4}){sub 2}BeF{sub 4} under high temperature vacuum condition. And the mechanism of deoxidization and purification via graphite nanoparticles was put forward based on analysis of sample characterization and chemical reaction Gibbs free energy calculation. The morphology, particle size, chemical composition and crystal structure of graphite nanoparticles in Li{sub 2}BeF{sub 4} molten salt were characterized by High Resolution Transmission Electron Microscopy (HRTEM, SAED and EDS). Phase analysis, total oxygen content, full elemental and anion concentration for as-prepared Li{sub 2}BeF{sub 4} products were studied by X-Ray Diffraction (XRD), LECO nitrogen-oxygen analyzer, Inductively Coupled Plasma Optical Emission Spectrometry (ICP-OES) and Ion Chromatography (IC), respectively. The results of sample characterization showed that graphite nanoparticles in Li{sub 2}BeF{sub 4} molten salt were the poly-crystal round sheet shape with an average diameter of <100 nm. The concentration of total oxygen, sulfur and nickel in as-prepared Li{sub 2}BeF{sub 4} molten salt after treatment were 548 ppm, <0.6 ppm and <0.4 ppm, respectively. Experiment and calculation all showed that SO{sub 4}{sup 2−} and NO{sub 3}{sup −} could react with carbon at 700 °C. And vacuum degassing play an excellent role in deoxidization and purification for Li{sub 2}BeF{sub 4} molten salt via graphite nanoparticles.

  18. Effect of PbI{sub 2} deposition rate on two-step PVD/CVD all-vacuum prepared perovskite

    Energy Technology Data Exchange (ETDEWEB)

    Ioakeimidis, Apostolos; Christodoulou, Christos; Lux-Steiner, Martha; Fostiropoulos, Konstantinos, E-mail: fostiropoulos@helmholtz-berlin.de

    2016-12-15

    In this work we fabricate all-vacuum processed methyl ammonium lead halide perovskite by a sequence of physical vapour deposition of PbI{sub 2} and chemical vapour deposition (CVD) of CH{sub 3}NH{sub 3}I under a static atmosphere. We demonstrate that for higher deposition rate the (001) planes of PbI{sub 2} film show a higher degree of alignment parallel to the sample's surface. From X-ray diffraction data of the resulted perovskite film we derive that the intercalation rate of CH{sub 3}NH{sub 3}I is fostered for PbI{sub 2} films with higher degree of (001) planes alignment. The stoichiometry of the produced perovskite film is also studied by Hard X-ray photoelectron spectroscopy measurements. Complete all-vacuum perovskite solar cells were fabricated on glass/ITO substrates coated by an ultra-thin (5 nm) Zn-phthalocyanine film as hole selective layer. A dependence of residual PbI{sub 2} on the solar cells performance is displayed, while photovoltaic devices with efficiency up to η=11.6% were achieved. - Graphical abstract: A two-step PVD/CVD processed perovskite film with the CVD intercalation rate of CH{sub 3}NCH{sub 3} molecules been fostered by increasing the PVD rate of PbI{sub 2} and prolonging the CVD time. - Highlights: • A simple PVD/CVD process for perovskite film production. • Increased PVD rate yields better alignment of the PbI{sub 2} (001) crystallite planes. • CH{sub 3}NH{sub 3}I intercalation process fostered by increased PbI{sub 2} PVD rate. • Stoichiometric CH{sub 3}NH{sub 3}PbI{sub 3} suitable as absorber in photovoltaic applications • Reduced PbI{sub 2} residue at the bottom of CH{sub 3}NH{sub 3}PbI{sub 3} improves device performance.

  19. Morphology-controlled synthesis and electrochemical performance of NiCo{sub 2}O{sub 4} as anode material in lithium-ion battery application

    Energy Technology Data Exchange (ETDEWEB)

    Xu, Shan; Lu, Lin; Zhang, Qing; Zheng, Hao; Liu, Lian; Yin, Shengyu; Wang, Shiquan, E-mail: wsqhao@126.com; Li, Guohua; Feng, Chuanqi [Hubei University, Hubei Collaborative Innovation Center for Advanced Organic Chemical Materials, Ministry-of-Education Key Laboratory for Synthesis and Applications of Organic Functional Molecules (China)

    2015-09-15

    Mixed-valence oxide precursors were synthesized by a solvothermal method using NiSO{sub 4}, CoSO{sub 4}, and NH{sub 4}HCO{sub 3} as raw materials. The precursors were heat-treated in a muffle furnace at 500 °C to obtain the products (NiCo{sub 2}O{sub 4}). The samples were characterized by X-ray diffractometer, thermogravimetric, energy-dispersive spectroscopy, scanning electron microscopy, and transmission electron microscopy. The results show that dumbbells, microspheres, and particle-like NiCo{sub 2}O{sub 4} were successfully synthesized by changing the volume of solvent and solvothermal temperature. The NiCo{sub 2}O{sub 4} microspheres (prepared at 180 °C with 30 ml solvent) as anode material for lithium-ion battery, exhibit a reversible discharge capacity of 1160 mAh g{sup −1} and good cycling stability (729 mAh g{sup −1} after 50 cycles) at a constant current of 100 mA g{sup −1} in the voltage range of 0.01–3.0 V due to its high crystallinity and uniform porous morphology. Hence, the synthetic method could be extended to other high-capacity ternary metal oxide materials for lithium-ion battery application.

  20. Synthesis and characterization of MoS{sub 2} cocatalysts for H{sub 2}-generation; Darstellung und Charakterisierung von MoS{sub 2} Cokatalysatoren fuer die H{sub 2}-Entwicklung

    Energy Technology Data Exchange (ETDEWEB)

    Djamil, John

    2015-10-05

    As a suitable alternative to fossil fuels and nuclear energy light induced generation of H{sub 2} represents a trend-setting research area in the field of regenerative energy. Therefore photocatalysts, which provide surface sites for light driven reduction of protons to H{sub 2}, are being investigated and developed. Enhancement of photocatalytic systems can be achieved by the usage of cocatalysts, which simplify charge separation and provide additional catalytic active sites as well. In the present work cocatalysts based on MoS{sub 2} were synthesized, characterized and investigated for photocatalytic H{sub 2} generation. MoS{sub 2} cocatalysts were synthesized by thermal decomposition of tetraalkyl ammonium thiomolybdates with varying carbon content in the organic cation and by mechanical treatment of bulk MoS{sub 2} respectively. Hence, samples with differing chemical composition as well as structural properties were obtained. Based on these findings relations between chemical composition, microstructural properties and photocatalytic activity were supposed to reveal. Nanoparticulate molybdenum sulfides resulted in both synthetic routes. Thermal decomposition of tetraalkyl ammonium thiomolybdates yielded in carbon containing molybdenum sulfide nanocomposites, in which carbon and sulfur content and the crystallite size as well varied with the carbon amount in the precursor. Additionally a composite with a significant enlarged interlayer distance between the MoS{sub 2} layers was obtained by thermal decomposition of (Ph{sub 4}P){sub 2}MoS{sub 4}. Such interlayer expansion could be explained by an insertion of in situ generated Ph{sub 3}PS- and (Ph{sub 4}P){sub 2}S-molecules between the MoS{sub 2} layers. While Ph{sub 3}PS-molecules were bonded through Mo-S-bonds to the MoS{sub 2} layers, (Ph{sub 4}P){sub 2}S-molecules remained free in rotation between MoS{sub 2} sheets. The mechanical treatment of bulk MoS{sub 2} resulted in different-sized MoS{sub 2

  1. Cu{sub 2}ZnSnS{sub 4} thin films by simple replacement reaction route for solar photovoltaic application

    Energy Technology Data Exchange (ETDEWEB)

    Tiwari, Devendra, E-mail: devendratiwari.rnd@ecchanga.ac.in [Dr. K. C. Patel Research and Development Centre, Charotar University of Science and Technology, Changa, Anand District, Gujarat 388421 (India); Chaudhuri, Tapas K. [Dr. K. C. Patel Research and Development Centre, Charotar University of Science and Technology, Changa, Anand District, Gujarat 388421 (India); Ray, Arabinda [P. D. Patel Institute of Applied Sciences, Charotar University of Science and Technology, Changa, Anand District, Gujarat 388421 (India); Tiwari, Krishan Dutt [Powerdeal Energy Systems - India, Private Limited, Nashik 422010, Maharashtra (India)

    2014-01-31

    A process for deposition of Cu{sub 2}ZnSnS{sub 4} (CZTS) films using replacement of Zn{sup 2+} in ZnS is demonstrated. X-ray diffraction pattern and Raman spectroscopy confirm the formation of pure CZTS. Atomic force microscopy shows the films to be homogeneous and compact with root mean squared roughness of 6 nm. The direct band gap of CZTS films as elucidated by UV–Vis-NIR spectroscopy is 1.45 eV. The CZTS films exhibit p-type conduction with electrical conductivity of 4.6 S/cm. The hole concentration and hole mobility is determined to be 3.6 × 10{sup 17} cm{sup −3} and 1.4 cm{sup 2}V{sup −1} s{sup −1} respectively. Solar cells with structure: graphite/CZTS/CdS/ZnO/SnO{sub 2}:In/Soda lime glass are also fabricated, gave photo-conversion efficiency of 6.17% with open circuit voltage and short circuit current density of 521 mV and 19.13 mA/cm{sup 2}, respectively and a high fill factor of 0.62. The external quantum efficiency of the solar cell lies above 60% in the visible region. - Highlights: • Pure kesterite Cu{sub 2}ZnSnS{sub 4} thin films deposited by replacement reaction route • Energy band gap of films is 1.45 eV. • p-type films with conductivity of 4.6 S/cm and mobility of 1.4 cm{sup 2} S{sup −1} V{sup −1} • Fabrication of Graphite/Cu{sub 2}ZnSnS{sub 4}/CdS/ZnO/SnO{sub 2}:In/Glass solar cell • Solar cell delivered efficiency of 6.17% with high fill factor of 0.62.

  2. Effects of indium contents on photocatalytic performance of ZnIn{sub 2}S{sub 4} for hydrogen evolution under visible light

    Energy Technology Data Exchange (ETDEWEB)

    Song, Kelin [Harbin Institute of Technology Shenzhen Graduate School, Shenzhen Key Laboratory of Water Resource Utilization and Environmental Pollution Control, Shenzhen 518055 (China); Zhu, Rongshu, E-mail: rszhu@hitsz.edu.cn [Harbin Institute of Technology Shenzhen Graduate School, Shenzhen Key Laboratory of Water Resource Utilization and Environmental Pollution Control, Shenzhen 518055 (China); Public Platform for Technological Service in Urban Waste Reuse and Energy Regeneration, Shenzhen 518055 (China); Tian, Fei [Harbin Institute of Technology Shenzhen Graduate School, Shenzhen Key Laboratory of Water Resource Utilization and Environmental Pollution Control, Shenzhen 518055 (China); Cao, Gang, E-mail: caog@hotmail.com [Harbin Institute of Technology Shenzhen Graduate School, Shenzhen Key Laboratory of Water Resource Utilization and Environmental Pollution Control, Shenzhen 518055 (China); Public Platform for Technological Service in Urban Waste Reuse and Energy Regeneration, Shenzhen 518055 (China); Ouyang, Feng [Harbin Institute of Technology Shenzhen Graduate School, Shenzhen Key Laboratory of Water Resource Utilization and Environmental Pollution Control, Shenzhen 518055 (China); Public Platform for Technological Service in Urban Waste Reuse and Energy Regeneration, Shenzhen 518055 (China)

    2015-12-15

    A series of ZnIn{sub x}S{sub 4+y} (x=1.6, 2.0, 2.3, 2.6, 2.9, 3.1) photocatalysts were synthesized via a facile hydrothermal method and characterized by various analytical techniques, such as XRD, EDS, UV–vis DRS, SEM, TEM, BET and PL. The ZnIn{sub x}S{sub 4+y} photocatalysts had a similar crystal structure. With the increase of indium content, the absorption edges of ZnIn{sub x}S{sub 4+y} photocatalysts shifted to longer wavelength, their crystal sizes decreased firstly and then increased and the variation of the specific surface area and total pore volume was exactly opposite. Especially, when x=2.3, ZnIn{sub 2.3}S{sub 4+y} catalyst had smallest crystal size, largest specific surface area and total pore volume. Additionally, the morphology of ZnIn{sub x}S{sub 4+y} greatly depended on the contents of indium. The photocatalytic activity of ZnIn{sub x}S{sub 4+y} was evaluated by photocatalytic hydrogen production from water under visible light. The ZnIn{sub 2.3}S{sub 4+y} sample had the highest photocatalytic activity among these ZnIn{sub x}S{sub 4+y} photocatalysts and its hydrogen production rate was 363 μmol/g h. - Graphical abstract: First, a series of catalysts were synthesized. And then those were characterized by various analytical techniques (such as SEM). finally, The photocatalytic activity of catalyst was evaluated by photocatalytic hydrogen production from water under visible light. - Highlights: • The photocatalytic property was studied upon visible-light irradiation. • ZnIn{sub x}S{sub 4+y} photocatalysts show superior photocatalytic activity. • The catalyst of grain size, morphology and BET are related to indium content. • ZnIn{sub x}S{sub 4+y} photocatalysts were synthesized via a facile hydrothermal method.

  3. Optical analysis of lens-like Cu{sub 2}CdSnS{sub 4} quaternary alloy nanostructures

    Energy Technology Data Exchange (ETDEWEB)

    Odeh, Ali Abu; Ayub, R.M. [University Malaysia Perlis, Institute of Nano Electronic Engineering, Kangar, Perlis (Malaysia); Al-Douri, Y. [University Malaysia Perlis, Institute of Nano Electronic Engineering, Kangar, Perlis (Malaysia); University of Sidi-Bel-Abbes, Physics Department, Faculty of Science, Sidi-Bel-Abbes (Algeria); Ameri, M. [Universite Djilali Liabes de Sidi Bel- Abbes, Laboratoire Physico-Chimie des Materiaux Avances (LPCMA), Sidi-Bel-Abbes (Algeria); Bouhemadou, A. [University of Setif 1, Laboratory for Developing New Materials and Their Characterization, Setif (Algeria); Prakash, Deo [SMVD University, Faculty of Engineering, School of Computer Science and Engineering, Kakryal, Katra, J and K (India); Verma, K.D. [S.V. College, Material Science Research Laboratory, Department of Physics, Aligarh, U.P. (India)

    2016-10-15

    Cu{sub 2}CdSnS{sub 4} quaternary alloy nanostructures with different copper concentrations (0.2, 0.4, 0.6, 0.8 and 1.0 M) were successfully synthesized on n-type silicon substrates using spin coating technique with annealing temperature at 300 C. Optical properties were analyzed through UV-Vis and Photoluminescence spectroscopies, and thus, there is a change in energy band gap with increasing Cu concentration from 0.2 to 1.0 M. The structural properties of Cu{sub 2}CdSnS{sub 4} quaternary alloy nanostructures were investigated by X-ray diffraction. The particles size and shape have a direct relationship with copper concentration. Morphological and topographical studies were carried out by using scanning electron microscopy and atomic force microscopy. The obtained results are investigated to be available in the literature for future studies. (orig.)

  4. Vibrational properties of stannite and kesterite type compounds: Raman scattering analysis of Cu{sub 2}(Fe,Zn)SnS{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Fontane, X.; Izquierdo-Roca, V.; Saucedo, E. [IREC: Catalonia Institute for Energy Research, C. Jardins de les Dones de Negre 1, Sant Adria del Besos, Barcelona 08930 (Spain); Schorr, S. [Free University Berlin, Institute of Geological Sciences, Malteserstr. 74-100, Berlin (Germany); Yukhymchuk, V.O.; Valakh, M.Ya. [V.E. Lahskaryov Institute of Semiconductor Physics, National Academy of Sciences, Prospekt Nauki 41, Kiev 03028 (Ukraine); Perez-Rodriguez, A., E-mail: aperezr@irec.cat [IREC: Catalonia Institute for Energy Research, C. Jardins de les Dones de Negre 1, Sant Adria del Besos, Barcelona 08930 (Spain); IN2UB, Departament d' Electronica, Universitat de Barcelona, C. Marti i Franques 1, 08028 Barcelona (Spain); Morante, J.R. [IREC: Catalonia Institute for Energy Research, C. Jardins de les Dones de Negre 1, Sant Adria del Besos, Barcelona 08930 (Spain); IN2UB, Departament d' Electronica, Universitat de Barcelona, C. Marti i Franques 1, 08028 Barcelona (Spain)

    2012-10-25

    Highlights: Black-Right-Pointing-Pointer Analysis of main and weaker Raman peaks from Cu{sub 2}FeZnS{sub 4} and Cu{sub 2}ZnSnS{sub 4} compounds. Black-Right-Pointing-Pointer Identification of a cation disorder induced Raman peak in Cu{sub 2}ZnSnS{sub 4}. Black-Right-Pointing-Pointer Analysis of spectral features of main Raman peaks from Cu{sub 2}(Fe,Zn)SnS{sub 4}. - Abstract: This work reports the analysis of the vibrational properties of stannite-kesterite Cu{sub 2}(Fe,Zn)SnS{sub 4} compounds that has been performed by Raman scattering measurements. The detailed analysis of the experimental spectra has allowed determining the frequency and symmetry assignment of the main and weaker peaks from both stannite Cu{sub 2}FeSnS{sub 4} (CFTS) and kesterite Cu{sub 2}ZnSnS{sub 4} (CZTS) phases. The measurements performed in the kesterite CZTS samples have also revealed the presence of local inhomogeneities that are characterised by an additional peak in the spectra at about 331 cm{sup -1}. This peak has been related to the presence in these local regions of a high degree of disorder in the cation sublattice, in agreement with previous neutron diffraction analysis in similar samples. Finally, the spectra from the solid solution alloys show a one-mode behaviour of the main A/A{sub 1} peak with the chemical composition.

  5. Adsorption and dehydrogenation of ammonia at the V{sub 2}O{sub 5}(010) surface: DFT cluster studies

    Energy Technology Data Exchange (ETDEWEB)

    Gruber, Mathis; Hermann, Klaus [Fritz-Haber-Institut der MPG, Berlin (Germany)

    2008-07-01

    Transition metal oxide catalysts are widely used for selective oxidation reactions. However, in many cases details of the catalytic reaction mechanisms are still under discussion. One prominent example is the ammoxidation of propylene to acrylonitrile at transition metal oxide surfaces (SOHIO process). This catalytic reaction includes, amongst other steps, the adsorption and dehydrogenation of NH{sub x}, x<4, at the catalyst surface. We have performed theoretical studies on these reaction steps where the catalyst is simulated by a finite section of the V{sub 2}O{sub 5}(010) surface. The calculations use density-functional theory combined with clusters modeling the surface and adsorbate system. Calculations for the clean V{sub 2}O{sub 5}(010) surface show that binding energies of the H atom are always significantly larger than of the NH{sub x} species. Further, the substrate is found to lower corresponding dehydrogenation energies compared with values for the gas phase reaction. However, the lowering is too small to make dehydrogenation likely to happen under ammoxidation reaction conditions. This suggests that surface defects such as oxygen vacancies become important for the reaction. Therefore, the role of oxygen vacancies for the dehydrogenation of NH{sub x} is discussed in detail.

  6. Crystal structures and magnetic properties of iron (III)-based phosphates: Na{sub 4}NiFe(PO{sub 4}){sub 3} and Na{sub 2}Ni{sub 2}Fe(PO{sub 4}){sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Essehli, Rachid, E-mail: rachid_essehli@yahoo.fr [Laboratory of Mineral Solid and Analytical Chemistry ' LCSMA' , Department of Chemistry, Faculty of Sciences, University Mohamed I, Po. Box 717, 60000 Oujda (Morocco); Bali, Brahim El [Laboratory of Mineral Solid and Analytical Chemistry ' LCSMA' , Department of Chemistry, Faculty of Sciences, University Mohamed I, Po. Box 717, 60000 Oujda (Morocco); Benmokhtar, Said [LCMS, Laboratoire de Chimie des Materiaux Solides, Departement de chimie, Faculte des Sciences Ben M' SIK, Casablanca (Morocco); Bouziane, Khalid [Physics Department, College of Science, Sultan Qaboos University, PO Box 36, Postal Code 123 Al Khod, Sultanate of Oman (Oman); Manoun, Bouchaib [Laboratoire de Physico-Chimie des Materiaux, Departement de Chimie, FST Errachidia, University Moulay Ismail, B.P. 509 Boutalamine, Errachidia (Morocco); Abdalslam, Mouner Ahmed [Materials Science, Technical University Darmstadt, Darmstadt (Germany); Ehrenberg, Helmut [IFW Dresden, Helmholtzstr. 20, D-01069 Dresden (Germany)

    2011-01-28

    Graphical abstract: A perspective view of the Na{sub 2}Ni{sub 2}Fe(PO{sub 4}){sub 3} structure along the [0 0 1] direction. Both compounds seem to exibit antiferromagnetic interactions between magnetic entities at low temperature. Display Omitted Research highlights: > Nasicon and Alluaudite compounds, Iron(III)-based phosphates, Crystal structures of Na{sub 4}NiFe(PO{sub 4}){sub 3} and Na{sub 2}Ni{sub 2}Fe(PO{sub 4}){sub 3}. > Magnetism behaviours of Na{sub 4}NiFe(PO{sub 4}){sub 3} and Na{sub 2}Ni{sub 2}Fe(PO{sub 4}){sub 3}. > Antiferromagnetism interactions. > Mossbauer spectroscopy. - Abstract: Crystal structures from two new phosphates Na{sub 4}NiFe(PO{sub 4}){sub 3} (I) and Na{sub 2}Ni{sub 2}Fe(PO{sub 4}){sub 3} (II) have been determined by single crystal X-ray diffraction analysis. Compound (I) crystallizes in a rhombohedral system (S. G: R-3c, Z = 6, a = 8.7350(9) A, c = 21.643(4) A, R{sub 1} = 0.041, wR{sub 2}=0.120). Compound (II) crystallizes in a monoclinic system (S. G: C2/c, Z = 4, a = 11.729(7) A, b = 12.433(5) A, c = 6.431(2) A, {beta} = 113.66(4){sup o}, R{sub 1} = 0.043, wR{sub 2}=0.111). The three-dimensional structure of (I) is closely related to the Nasicon structural type, consisting of corner sharing [(Ni/Fe)O{sub 6}] octahedra and [PO{sub 4}] tetrahedra forming [NiFe(PO{sub 4}){sub 3}]{sup 4+} units which align in chains along the c-axis. The Na{sup +} cations fill up trigonal antiprismatic sites within these chains. The crystal structure of (II) belongs to the alluaudite type. Its open framework results from [Ni{sub 2}O{sub 10}] units of edge-sharing [NiO{sub 6}] octahedra, which alternate with [FeO{sub 6}] octahedra that form infinite chains. Coordination of these chains yields two distinct tunnels in which site Na{sup +}. The magnetization data of compound (I) reveal antiferromagnetic (AFM) interactions by the onset of deviations from a Curie-Weiss behaviour at low temperature as confirmed by Moessbauer measurements performed at 4.2 K. The

  7. Tritium release in Li{sub 4}SiO{sub 4} and Li{sub 4.2}Si{sub 0.8}Al{sub 0.2}O{sub 4} ceramics

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, Linjie, E-mail: zhaolinjie1989@163.com; Long, Xinggui, E-mail: xingguil@caep.cn; Peng, Shuming, E-mail: pengshuming@caep.cn; Chen, Xiaojun; Xiao, Chengjian; Ran, Guangming; Li, Jiamao

    2016-12-15

    Li{sub 4+x}Si{sub 1−x}Al{sub x}O{sub 4} solid solution materials, which were designed as the advanced tritium breeders, were obtained by indirect solid state reactions. The behaviors of tritium release from Li{sub 4}SiO{sub 4} and Li{sub 4.2}Si{sub 0.8}Al{sub 0.2}O{sub 4} powders were investigated by temperature programmed desorption. The tritium release curves show different characteristics for the Li{sub 4}SiO{sub 4} and Li{sub 4.2}Si{sub 0.8}Al{sub 0.2}O{sub 4} ceramics. The main tritium release peak in the Li{sub 4}SiO{sub 4} and Li{sub 4.2}Si{sub 0.8}Al{sub 0.2}O{sub 4} powders is at approximately 600 °C after a high dose irradiation. Moreover, the temperature of the tritium release from Li{sub 4.2}Si{sub 0.8}Al{sub 0.2}O{sub 4} was lower than that of the release from Li{sub 4}SiO{sub 4}. This suggests a possible advantage to using the solid solutions as the advanced tritium breeding materials.

  8. Electrical and thermal transport properties of layered Bi{sub 2}YO{sub 4}Cu{sub 2}Se{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Xiao, Yu; Pei, Yanling; Chang, Cheng; Zhang, Xiao [School of Materials Science and Engineering, Beihang University, Beijing 100191 (China); Tan, Xing [State Key Laboratory of New Ceramics and Fine Processing, School of Materials Science and Engineering, Tsinghua University, Beijing 100084 (China); Ye, Xinxin [Department of Physics, South University of Science and Technology of China, Shenzhen 518055 (China); Gong, Shengkai [School of Materials Science and Engineering, Beihang University, Beijing 100191 (China); Lin, Yuanhua [State Key Laboratory of New Ceramics and Fine Processing, School of Materials Science and Engineering, Tsinghua University, Beijing 100084 (China); He, Jiaqing [Department of Physics, South University of Science and Technology of China, Shenzhen 518055 (China); Zhao, Li-Dong, E-mail: zhaolidong@buaa.edu.cn [School of Materials Science and Engineering, Beihang University, Beijing 100191 (China)

    2016-07-15

    Bi{sub 2}YO{sub 4}Cu{sub 2}Se{sub 2} possesses a low thermal conductivity and high electrical conductivity at room temperature, which was considered as a potential thermoelectric material. In this work, we have investigated the electrical and thermal transport properties of Bi{sub 2}YO{sub 4}Cu{sub 2}Se{sub 2} system in the temperature range from 300 K to 873 K. We found that the total thermal conductivity decreases from ~1.8 W m{sup −1} K{sup −1} to ~0.9 W m{sup −1} K{sup −1}, and the electrical conductivity decreases from ~850 S/cm to ~163 S/cm in the measured temperature range. To investigate how potential of Bi{sub 2}YO{sub 4}Cu{sub 2}Se{sub 2} system, we prepared the heavily Iodine doped samples to counter-dope intrinsically high carrier concentration and improve the electrical transport properties. Interestingly, the Seebeck coefficient could be enhanced to ~+80 μV/K at 873 K, meanwhile, we found that a low thermal conductivity of ~0.7 W m{sup −1} K{sup −1} could be achieved. The intrinsically low thermal conductivity in this system is related to the low elastic properties, such as Young's modulus of 70–72 GPa, and Grüneisen parameters of 1.55–1.71. The low thermal conductivity makes Bi{sub 2}YO{sub 4}Cu{sub 2}Se{sub 2} system to be a potential thermoelectric material, the ZT value ~0.06 at 873 K was obtained, a higher performance is expected by optimizing electrical transport properties through selecting suitable dopants, modifying band structures or by further reducing thermal conductivity through nanostructuring etc. - Highlights: • The total thermal conductivity decreases from 1.8 to 0.9 Wm{sup –1}K{sup –1} at 300–873K. • The electrical conductivity decreased from 850 to 163 S/cm at 300–873K. • The Seebeck coefficients were enhanced through heavily Iodine doping. • The ZT ~0.06 at 873K suggests that Bi{sub 2}YO{sub 4}Cu{sub 2}Se{sub 2} systems are potential thermoelectrical materials.

  9. Sensors based on mesoporous SnO{sub 2}-CuWO{sub 4} with high selective sensitivity to H{sub 2}S at low operating temperature

    Energy Technology Data Exchange (ETDEWEB)

    Stanoiu, Adelina; Simion, Cristian E. [National Institute of Materials Physics, Atomistilor 405A, P.O. Box MG-7, 077125 Bucharest, Măgurele (Romania); Calderon-Moreno, Jose Maria; Osiceanu, Petre [“Ilie Murgulescu” Institute of Physical Chemistry, Romanian Academy, Surface Chemistry and Catalysis Laboratory, Spl. Independentei 202, 060021, Bucharest (Romania); Florea, Mihaela [University of Bucharest, Faculty of Chemistry, Department of Organic Chemistry, Biochemistry and Catalysis, B-dul Regina Elisabeta 4-12, Bucharest (Romania); National Institute of Materials Physics, Atomistilor 405A, P.O. Box MG-7, 077125 Bucharest, Măgurele (Romania); Teodorescu, Valentin S. [National Institute of Materials Physics, Atomistilor 405A, P.O. Box MG-7, 077125 Bucharest, Măgurele (Romania); Somacescu, Simona, E-mail: somacescu.simona@gmail.com [“Ilie Murgulescu” Institute of Physical Chemistry, Romanian Academy, Surface Chemistry and Catalysis Laboratory, Spl. Independentei 202, 060021, Bucharest (Romania)

    2017-06-05

    Highlights: • Mesoporous SnO{sub 2}-CuWO{sub 4} obtained by an inexpensive synthesis route. • Powders characterization performed by a variety of complementary techniques. • SnO{sub 2}-CuWO{sub 4} layers with high selective sensitivity to H{sub 2}S. • Low operating temperature and relative humidity influences. - Abstract: Development of new sensitive materials by different synthesis routes in order to emphasize the sensing properties for hazardous H{sub 2}S detection is one of a nowadays challenge in the field of gas sensors. In this study we obtained mesoporous SnO{sub 2}-CuWO{sub 4} with selective sensitivity to H{sub 2}S by an inexpensive synthesis route with low environmental pollution level, using tripropylamine (TPA) as template and polyvinylpyrrolidone (PVP) as dispersant/stabilizer. In order to bring insights about the intrinsic properties, the powders were characterized by means of a variety of complementary techniques such as: X-Ray Diffraction, XRD; Transmission Electron Microscopy, TEM; High Resolution TEM, HRTEM; Raman Spectroscopy, RS; Porosity Analysis by N{sub 2} adsorption/desorption, BET; Scanning Electron Microscopy, SEM and X-ray Photoelectron Spectroscopy, XPS. The sensors were fabricated by powders deposition via screen-printing technique onto planar commercial Al{sub 2}O{sub 3} substrates. The sensor signals towards H{sub 2}S exposure at low operating temperature (100 °C) reaches values from 10{sup 5} (for SnWCu600) to 10{sup 6} (for SnWCu800) over the full range of concentrations (5–30 ppm). The recovery processes were induced by a short temperature trigger of 500 °C. The selective sensitivity was underlined with respect to the H{sub 2}S, relative to other potential pollutants and relative humidity (10–70% RH).

  10. Epileptic patterns of local cerebral metabolism and perfusion in man determined by emission computed tomography of /sup 18/FDG and /sup 13/NH/sub 3/

    Energy Technology Data Exchange (ETDEWEB)

    Kuhl, D.E.; Engel, J. Jr.; Phelps, M.E.; Selin, C.

    1979-01-01

    Seventeen patients with partial epilepsy had EEG monitoring concurrent with cerebral emission computed tomography (ECT) after /sup 18/F-fluorodeoxyglucose (/sup 18/FDG) and /sup 13/N-ammonia were given intravenously as indicators of local cerebral glucose utilization (LCMR/sub glc/) and relative perfusion, respectively. In 12 of 15 patients who had unilateral or focal electrical abnormalities, interictal /sup 18/FDG scan patterns clearly showed localized regions of decreased (20% to 50%) LCMR/sub glc/, which correlated anatomically with the eventual EEG localization. These hypometabolic zones appeared normal on x-ray computed tomography in all but three patients and were unchanged on scans repeated on different days. In 5 of 6 patients who underwent temporal lobectomy, the interictal /sup 18/FDG scan correctly detected the pathologically confirmed lesion as a hypometabolic zone, and removal of the lesion site resulted in marked clinical improvement. In contrast, the ictal /sup 18/FDG scan patterns clearly showed foci of increased (82% to 130%) LCMR/sub glc/, which correlated temporally and anatomically with ictal EEG spike foci and were within the zones of interictal hypometabolism (3 studies in 2 patients). /sup 13/NH/sub 3/ distributions paralleled /sup 18/FDG increases and decreases in abnormal zones, but /sup 13/NH/sub 3/ differences were of lesser magnitude. When the relationship of /sup 13/NH/sub 3/ uptake to local blood flow found in dog brain was applied as a correction to the patients' /sup 13/NH/sub 3/ scan data, local alterations in perfusion and glucose utilization were usually matched, both in the interictal and ictal states.

  11. The 2s2p 4P0sub(5/2) - 2p24Psup(e)sub(5/2)-transition in O VI

    International Nuclear Information System (INIS)

    Sjoedin, R.; Pihl, J.; Hallin, R.; Lindskog, J.; Marelius, A.

    1976-03-01

    The Li-like doubly excited transitions 2s2p 4 P 0 sub(5/2) - 2p 2 4 Psup(e)sub(5/2) in O VI has been studied with the beam-foil technique. Oxygen ion beams with energies between 4.5 to 9 MeV were used. The wavelength of the transition was measured to 944.0+-0.5 A and the lifetime for the upper level 2p 2 4 Psup(e) was measured to be 0.51+-0.04 ns. (Auth.)

  12. Surface functionalized Cu{sub 2}Zn{sub 1-x}Cd{sub x}SnS{sub 4} quinternary alloyed nanostructure for DNA sensing

    Energy Technology Data Exchange (ETDEWEB)

    Ibraheam, A.S.; Voon, C.H.; Foo, K.L.; Azizah, N. [University Malaysia Perlis, Institute of Nano Electronic Engineering, Kangar, Perlis (Malaysia); Al-Douri, Y. [University of Sidi-Bel-Abbes, Physics Department, Faculty of Science, Sidi Bel-Abbes (Algeria); Gopinath, S.C.B. [University Malaysia Perlis, Institute of Nano Electronic Engineering, Kangar, Perlis (Malaysia); Universiti Malaysia Perlis, School of Bioprocess Engineering, Arau, Perlis (Malaysia); Ameri, M. [Universite Djilali Liabes de Sidi Bel-Abbes, Laboratoire Physico-Chimie des Materiaux Avances (LPCMA), Sidi Bel-Abbes (Algeria); Ibrahim, Sattar S. [University of Anbar, Chemisty Department, College of Science, Al Rumadi (Iraq)

    2017-03-15

    A sensing plate of extended Cu{sub 2}Zn{sub 1-x}Cd{sub x}SnS{sub 4} quinternary alloy nanostructures, fabricated on an oxidized silicon substrate by the sol-gel method, is reported in this paper. The fabricated device was characterized and analyzed via field emission-scanning electron microscopy, X-ray diffraction (XRD), and photoluminescence (PL). The XRD peaks shifted towards the lower angle side alongside increasing concentration of cadmium. The average diameter of the Cu{sub 2}Zn{sub 1-x}Cd{sub x}SnS{sub 4} quinternary alloy nanostructures falls between 21.55 and 43.12 nm, while the shift of the PL bandgap was from 1.81 eV (x = 0) to 1.72 eV (x = 1). The resulting Cu{sub 2}Zn{sub 1-x}Cd{sub x}SnS{sub 4} quinternary alloy nanostructures components were functionalized with oligonucleotides probe DNA molecules and interacted with the target, exhibiting good sensing capabilities due to its large surface-to-volume ratio. The fabrication, immobilization, and hybridization processes were analyzed via representative current-voltage (I-V) plots. Its electrical profile shows that the device is capable to distinguish biomolecules. Its high performance was evident from the linear relationship between the probe DNA from cervical cancer and the target DNA, showing its applicability for medical applications. (orig.)

  13. Syntheses, structural variants and characterization of AInM′S{sub 4} (A=alkali metals, Tl; M′ = Ge, Sn) compounds; facile ion-exchange reactions of layered NaInSnS{sub 4} and KInSnS{sub 4} compounds

    Energy Technology Data Exchange (ETDEWEB)

    Yohannan, Jinu P.; Vidyasagar, Kanamaluru, E-mail: kvsagar@iitm.ac.in

    2016-06-15

    Ten AInM′S{sub 4} (A=alkali metals, Tl; M′= Ge, Sn) compounds with diverse structure types have been synthesized and characterized by single crystal and powder X-ray diffraction and a variety of spectroscopic methods. They are wide band gap semiconductors. KInGeS{sub 4}(1-β), RbInGeS{sub 4}(2), CsInGeS{sub 4}(3-β), TlInGeS{sub 4}(4-β), RbInSnS{sub 4}(8-β) and CsInSnS{sub 4}(9) compounds with three-dimensional BaGa{sub 2}S{sub 4} structure and CsInGeS{sub 4}(3-α) and TlInGeS{sub 4}(4-α) compounds with a layered TlInSiS{sub 4} structure have tetrahedral [InM′S{sub 4}]{sup −} frameworks. On the other hand, LiInSnS{sub 4}(5) with spinel structure and NaInSnS{sub 4}(6), KInSnS{sub 4}(7), RbInSnS{sub 4}(8-α) and TlInSnS{sub 4}(10) compounds with layered structure have octahedral [InM′S{sub 4}]{sup −} frameworks. NaInSnS{sub 4}(6) and KInSnS{sub 4}(7) compounds undergo facile topotactic ion-exchange, at room temperature, with various mono-, di- and tri-valent cations in aqueous medium to give rise to metastable layered phases. - Graphical abstract: NaInSnS{sub 4} and KInSnS{sub 4} compounds undergo, in aqueous medium at room temperature, facile topotactic ion-exchange with mono, di and trivalent cations. Display Omitted - Highlights: • Ten AInM′S{sub 4} compounds with diverse structure types were synthesized. • They are wide band gap semiconductors. • NaInSnS{sub 4} and KInSnS{sub 4} compounds undergo facile topotactic ion-exchange at room temperature.

  14. Crystallization of mordenite zeolite with seed addition in reaction mixtures with different SiO{sub 2}/Al{sub 2}O{sub 3} ratios; Cristalizacao da zeolita mordenita com adicao de sementes em meio reacionais com diferentes razoes SiO{sub 2}/Al{sub 2}O{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Cysneiros, O.M.S.; Silva, B.J.B.; Silva, A.O.S.; Alencar, S.L.; Santos, R.B.; Soares, P.F.M.; Mendonca, T.R.D.; Sousa Junior, L.V.; Santos, J.R., E-mail: brunojbarros@hotmail.com [Universidade Federal de Alagoas (UFAL), Maceio (Brazil). Departamento de Engenharia Quimica. Laboratorio de Sintese de Catalisadores

    2016-04-15

    The synthesis of samples of mordenite were performed using the hydrothermal method using two different types of crystallization seed (mordenite and ferrierite), where they were exploited to change some parameters of the synthesis, such as SiO{sub 2}/Al{sub 2}O{sub 3} = 20, 60 and 100 and the ratio OH/SiO{sub 2} = 0.2, 0.3 and 0.4, at different times of crystallization, at a temperature of 170 °C. The samples were characterized by X-ray diffraction (XRD), thermogravimetric analysis (TGA/DTA), nitrogen adsorption at -196 °C (BET) and temperature programmed desorption of ammonia (NH{sub 3}-TPD). It was found that the use of the ratio OH/SiO{sub 2} = 0.4, together with the seeds of the most MOR and FER crystalline samples were obtained, demonstrating the critical role of mineralizing agent OH{sup -} in the middle. (author)

  15. Boosted surface acidity in TiO{sub 2} and Al{sub 2}O{sub 3}-TiO{sub 2} nanotubes as catalytic supports

    Energy Technology Data Exchange (ETDEWEB)

    Camposeco, R. [Molecular Engineering Program, Mexican Institute of Petroleum, 07730, México, D.F. (Mexico); Department of Chemistry, UAM-A, 55534, México, D.F. (Mexico); Castillo, S., E-mail: scastill@imp.mx [Molecular Engineering Program, Mexican Institute of Petroleum, 07730, México, D.F. (Mexico); Department of Chemical Engineering, ESIQIE-IPN, 75876, México, D.F. (Mexico); Mejía-Centeno, Isidro; Navarrete, J.; Nava, N. [Molecular Engineering Program, Mexican Institute of Petroleum, 07730, México, D.F. (Mexico)

    2015-11-30

    Graphical abstract: - Highlights: • Surface acidity of NTs was modified by adding alumina. • Brönsted acid sites remain constant but Lewis acid sites are increased remarkably. • IR characterization by lutidine and pyridine confirms the surface acidity of NTs. • 98% of NO conversion was reached between 380 and 480 °C on NT-5Al. • The boosted surface acidity of NT-Al improves the catalytic activity for SCR-NO. - Abstract: In this study, titanate nanotubes (NT) and titanate nanotubes with alumina (NT-Al) were studied as solid acid catalytic supports to show the relationship between the kind of acidity and catalytic activity. The supports were characterized by XRD, TEM, FTIR, XPS, and tested in the SCR-NO with NH{sub 3}. It was found that the amount of Brönsted acid sites was maintained and the Lewis acid sites were significantly affected by the addition of alumina (1, 3, 5 and 10 wt.%); such acidity was higher than that of the titanate nanotubes (NT) by two-fold. To confirm the formation of titanate nanotubes and titanate nanotubes with alumina, transmission electron microscopy (TEM) was used. X-ray diffraction (XRD) revealed the formation of the H{sub 2}Ti{sub 4}O{sub 9}·H{sub 2}O phase. All NT and NT-Al supports presented catalytic activity to remove NO with NH{sub 3} under lean conditions, confirming the presence of an important amount of Brönsted and Lewis acid sites in both NT and NT-Al supports.

  16. Enhanced Hydrogen Evolution Reactions on Nanostructured Cu{sub 2}ZnSnS{sub 4} (CZTS) Electrocatalyst

    Energy Technology Data Exchange (ETDEWEB)

    Digraskar, Renuka V.; Mulik, Balaji B. [Department of Chemistry, Dr. Babasaheb Ambedkar Marathwada University, Aurangabad 431004, MH (India); Walke, Pravin S. [National Centre for Nanosciences and Nanotechnology, University of Mumbai, Mumbai 400098, MH (India); Ghule, Anil V. [Department of Chemistry, Shivaji University, Kolhapur, 416004, MH (India); Sathe, Bhaskar R., E-mail: bhaskarsathe@gmail.com [Department of Chemistry, Dr. Babasaheb Ambedkar Marathwada University, Aurangabad 431004, MH (India)

    2017-08-01

    Graphical abstract: CZTS nano-electrocatalyst (2.6 ± 0.4 nm) for HER is synthesized by one step sonochemical method with uniform size distribution, which shows promisingly lower onset potential with higher current density and longer stability. - Highlights: • The nanostructured Cu{sub 2}ZnSnS{sub 4} (CZTS; ∼3 nm) based electrocatalytic systems were developed by facile sonochemical method. • The novel Cu{sub 2}ZnSnS{sub 4} based nanoclustered cathode improves the electrocatalytic performance toward hydrogen generation reaction (HER). • The electrocatalytic result exhibits lower Tafel slope, higher exchange current density, excellent current stability and lower charge transfer resistance. • The high activity due to synergetic effect of Cu, Zn, Sn and S from their internal cooperative supports. - Abstract: A novel and facile one-step sonochemical method is used to synthesize Cu{sub 2}ZnSnS{sub 4} (CZTS) nanoparticles (2.6 ± 0.4 nm) as cathode electrocatalyst for hydrogen evolution reactions. The detailed morphology, crystal and surface structure, and composition of the CZTS nanostructures were characterized by high resolution transmission electron microscopy (HR-TEM), Selected area electron diffraction (SAED), X-ray diffraction, Raman spectroscopy, FTIR analysis, Brunauer−Emmett−Teller (BET) surface area measurements, Electron dispersive analysis, X-ray photoelectron spectroscopy respectively. Electrocatalytic abilities of the nanoparticles toward Hydrogen Evolution Reactions (HER) were verified through cyclic voltammograms (CV) and Linear sweep voltammetry (LSV), electrochemical impedance spectroscopy (EIS), and Tafel polarization measurements. It reveals enhanced activity at lower onset potential 300 mV v/s RHE, achieved at exceptionally high current density −130 mA/cm{sup 2}, which is higher than the existing non-nobel metal based cathodes. Further result exhibits Tafel slope of 85 mV/dec, exchange current density of 882 mA/cm{sup 2}, excellent

  17. Processing of spent NiW/Al{sub 2}O{sub 3} catalysts

    Energy Technology Data Exchange (ETDEWEB)

    Paulino, Jessica Frontino; Afonso, Julio Carlos, E-mail: julio@iq.ufrj.br [Departamento de Quimica Analitica, Instituto de Quimica, Universidade Federal do Rio de Janeiro, RJ (Brazil); Cunha, Jose Waldemar Silva Dias da [Instituto de Engenharia Nuclear (IEN/CNEN-RJ), RJ (Brazil). Departamento de Quimica e Materiais Nucleares

    2013-09-01

    Spent oxidized (500 deg C, 5 h) commercial NiW/Al{sub 2}O{sub 3} catalysts were processed using two different routes: a) fusion with NaOH (650 deg C, 1 h), the roasted mass was leached in water; b) leaching with HCl or H{sub 2}SO{sub 4} (70 deg C, 1-3 h). HCl was the best leachant. In both routes, soluble tungsten was extracted at pH 1 with Alamine 336 (10 vol.% in kerosene) and stripped with 2 mol L{sup -1} NH{sub 4}OH (25 deg C, one stage, aqueous/organic ratio = 1 v/v). Tungsten was isolated as ammonium paratungstate at very high yield (> 97.5%). The elements were better separated using the acidic route. (author)

  18. Porous NiCo{sub 2}S{sub 4}-halloysite hybrid self-assembled from nanosheets for high-performance asymmetric supercapacitor applications

    Energy Technology Data Exchange (ETDEWEB)

    Chai, Hui, E-mail: huichmails@163.com; Dong, Hong; Wang, Yucheng; Xu, Jiayu; Jia, Dianzeng

    2017-04-15

    Highlights: • The NiCo{sub 2}S{sub 4}-HL nanomaterial is achieved via two-step hydrothermal approach. • The unique structures are assembled self-assembly by nanosheets. • The obtained electrode exhibits high capacitance and excellent retention. • An asymmetric supercapacitor also displays high energy density and outstanding cycling stability. • The high-performance of the device is possibly due to the introduction of HL and formation of composed nanosheets. - Abstract: The porous nanostructures have drawn considerable attention because of their abundant pore volume and unique properties that provide outstanding performance in catalysis and energy storage applications. This study proposes the growth mechanism of porous NiCo{sub 2}S{sub 4} composited with halloysite (HL) via a self-assembly method using halloysite as a template and component. Electrochemical tests showed that the NiCo{sub 2}S{sub 4}-HL exhibited an ultrahigh specific capacitance (Csp) (589C g{sup −1} at 1A g{sup −1}) and good cycle stability (Csp retention of 86% after 1000 cycles). The desirable capacitive performance of the NiCo{sub 2}S{sub 4}-HL can be attributed to the large specific surface area and short diffusion path for electrons and ions in the hierarchical porous structure. The superior electrochemical performances with the energy density of 35.48 W h kg{sup −1} at a power density of 199.9 W kg{sup −1} were achieved in an assembled aqueous asymmetric supercapacitor (ASC) device using NiCo{sub 2}S{sub 4}-HL as a positive electrode and N-doped graphene (NG) as a negative electrode. Moreover, the NiCo{sub 2}S{sub 4}-HL//NG asymmetric supercapacitor achieved outstanding cycle stability (also retained 83.2% after 1700 cycles). The high-performance of the ASC device will undoubtedly make the porous NiCo{sub 2}S{sub 4}-HL as potential electrode materials attractive in energy storage systems.

  19. Sodium bicarbonate injection: a small-plant SO sub 2 /NO sub x option

    Energy Technology Data Exchange (ETDEWEB)

    Darmstaedter, E. (NaTec Resources Inc. (USA). Environmental Systems Division)

    1990-12-01

    The sodium bicarbonate injection process provides a cost effective alternative to flue gas desulfurization for smaller power plants. EPRI and NaTec Resources have been conducting demonstrations on coal-fired utility boilers. 90% SO{sub 2} reduction was achieved in EPRI's High-Sulfur Test Centre 4 MW pilot HYPAS installation near Barker, NY. During 1990 Public Service Company of Colorado and NaTec completed a two-phase commercial demonstration for continuous SO{sub 2}/NO{sub x} control on Cherokee Unit 1 to determine levels of urea and injection locations for urea and sodium bicarbonate to minimise NO{sub 2} and NH{sub 3} emissions while maintaining a high level of SO{sub 2} reduction. Methods for sodium sulphate by-product recovery/sale are described - these are higher value than those from the limestone process. Costs for the whole process, driven by sorbent costs, work out typically for a dry sorbent injection/HYPAS system at $610/ton SO{sub 2} removed. 11 refs., 5 figs., 1 tab.

  20. Aqueous suspensions of {alpha}Al{sub 2}O{sub 3}/SiC mixed systems

    Energy Technology Data Exchange (ETDEWEB)

    Pagnoux, C.; Baklouti, S.; Chartier, T.; Baumard, J.F. [ENSCI, Limoges (France). LMCTS

    1997-12-31

    The preparation of aqueous {alpha}-Al{sub 2}O{sub 3}, {alpha}-SiO{sub 2} and {alpha}-SiC suspensions with polyelectrolytes, respectively the NH{sub 4}{sup +} salt of polymethacrylic acid (PMA-NH{sub 4}{sup +}) and acidic form polyethylene imine (PEI-H{sup +}) is investigated. It is based on the adsorption of these polyelectrolytes which in turn depends mainly on the nature of the polyelectrolyte, and the charge density which develops on the powder surface in water. Good dispersion and stability of dispersions are then obtained through electrostatic and steric stabilization. As an application, the preparation of an Al{sub 2}O{sub 3}-SiC aqueous mixed slurry was investigated as a preliminary step for processing of Al{sub 2}O{sub 3}/SiC nanocomposites. (orig.) 2 refs.

  1. Visible light CrO{sub 4}{sup 2-} reduction using the new CuAlO{sub 2}/CdS hetero-system

    Energy Technology Data Exchange (ETDEWEB)

    Brahimi, R. [Centre of Research in Physical and Chemical Analysis (CRAPC), BP 248, RP 16004 Algiers (Algeria); Laboratory of Storage and Valorization of Renewable Energies, Faculty of Chemistry (USTHB), BP 32 16111 Algiers (Algeria); Bessekhouad, Y. [Laboratory of Storage and Valorization of Renewable Energies, Faculty of Chemistry (USTHB), BP 32 16111 Algiers (Algeria); National Veterinary High School, BP 16111 Algiers (Algeria); Nasrallah, N. [Laboratory of Storage and Valorization of Renewable Energies, Faculty of Chemistry (USTHB), BP 32 16111 Algiers (Algeria); Trari, M., E-mail: solarchemistry@gmail.com [Laboratory of Storage and Valorization of Renewable Energies, Faculty of Chemistry (USTHB), BP 32 16111 Algiers (Algeria)

    2012-06-15

    Graphical abstract: Pseudo-first order kinetic for CrO{sub 4}{sup 2-} photoreduction for various concentrations. Highlights: Black-Right-Pointing-Pointer The work deals with the chromium reduction over CuAlO{sub 2}/CdS hetero-system. Black-Right-Pointing-Pointer The conduction band of CdS (-1.08 V) is more negative than the CrO{sub 4}{sup 2-}/Cr{sup 3+} level. Black-Right-Pointing-Pointer The sensitizer CuAlO{sub 2} has been synthesized by sol-gel. Black-Right-Pointing-Pointer The Cr(VI) reduction follows a pseudo first order kinetic with of salicylic acid. - Abstract: In this study, 64% of hexavalent chromium Cr(VI) reduction from the initial concentration (10{sup -4} M) is reported under visible light using the (CuAlO{sub 2}/CdS) hetero-system. In this new hetero-system, low doped CuAlO{sub 2} delafossite, synthesized by sol-gel works as an electrons reservoir with a wide space charge region (440 nm). In this case, the electron transfer to chromate is mediated via the hexagonal CdS variety, whose conduction band level is at -1.08 V with respect to the saturated calomel electrode which is more negative than the CrO{sub 4}{sup 2-}/Cr{sup 3+} level. This high reduction rate is achieved under optimized pH and CuAlO{sub 2} percentage. Moreover, salicylic acid gives the best performance among hole scavengers and CuAlO{sub 2} approaches 100% photostability at pH 7.5. The photo-catalytic process follows a pseudo first order kinetic with a half life of 2 h. The reaction products are identified by UV-visible spectrophotometry and linear voltametry at a platinum rotating electrode. The results reveal the presence of Cr{sup 3+} after irradiation.

  2. Systems of Na/sup +/NO/sub 3/, Na/sub 2/SO/sub 4/, RbNO/sub 3/, Rb/sub 2/SO/sub 4/-H/sub 2/O and NaNO/sub 3/, Na/sub 2/SO/sub 4/, CsNO/sub 3/, Cs/sub 2/SO/sub 4/-H/sub 2/O at 25 and 75 deg C

    Energy Technology Data Exchange (ETDEWEB)

    Poletaev, I F; Krasnenkova, L V

    1975-08-01

    Quaternary Na/sup +/, Rb/sup +///NO/sub 3/-, SO/sub 4//sup 2 -/-H/sub 2/O and Nsub(+), Cs/sup +///NO/sub 3/-, SO/sub 4//sup 2 -/-H/sub 2/O mutual systems have been studied isothermally. The following six fields of crystallization have been revealed in these systems at 25 deg C: Cs/sub 2/SO/sub 4/, Na/sub 2/SO/sub 4/, Na/sub 2/SO/sub 4/x10H/sub 2/O, NaNO/sub 3/xNa/sub 2/SO/sub 4/x2H/sub 2/O, NaNO/sub 3/, and CsNO/sub 3/.

  3. Determination of the hydrogen positions in the novel barium boroarsenate Ba[B{sub 2}As{sub 2}O{sub 8}(OH){sub 2}] by combined single crystal X-ray and powder neutron investigations

    Energy Technology Data Exchange (ETDEWEB)

    Lieb, Alexandra [School of Chemistry, University of Southampton (United Kingdom); Fakultaet fuer Verfahrens- und Systemtechnik, Lehrstuhl fuer Technische Chemie, Otto-von-Guericke-Universitaet, Magdeburg (Germany); Weller, Mark T. [School of Chemistry, University of Southampton (United Kingdom); Department of Chemistry, University of Bath (United Kingdom)

    2017-11-17

    The boroarsenate Ba[B{sub 2}As{sub 2}O{sub 8}(OH){sub 2}] was obtained by the reaction of NH{sub 4}H{sub 2}AsO{sub 4}, B(OH){sub 3} and BaBr{sub 2}.2H{sub 2}O in the melt. Ba[B{sub 2}As{sub 2}O{sub 8}(OH){sub 2}] was obtained as thin colorless needles, together with spherical crystals of BAsO{sub 4} as by-product, grown on a pellet of Ba[BAsO{sub 5}]. The products could be separated mechanically. For neutron scattering experiments a sample was prepared with {sup 11}B(OH){sub 3} as a starting material. The crystal structure of Ba[B{sub 2}As{sub 2}O{sub 8}(OH){sub 2}] was determined by single-crystal X-ray diffraction and exhibits a layer structure with an unprecedented layer topology. The exact positions of the hydrogen atoms were determined using combined single-crystal X-ray and powder neutron diffraction investigations. Ba[B{sub 2}As{sub 2}O{sub 8}(OH){sub 2}] was further characterized by IR spectroscopy and EDX analysis. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  4. Synthesis and characterization of the new copper indium phosphate Cu{sub 8}In{sub 8}P{sub 4}O{sub 30}

    Energy Technology Data Exchange (ETDEWEB)

    Hanzelmann, Christian; Weimann, Iren; Feller, Joerg [Hochschule fuer Technik und Wirtschaft Dresden, Friedrich-List-Platz 1, 01069 Dresden (Germany); Zak, Zdirad [Masaryk University, Kotlarska 267/2, 61137 Brno (Czech Republic)

    2014-01-15

    The system CuO/In{sub 2}O{sub 3}/P{sub 2}O{sub 5} has been investigated using solid state reaction between CuO, In{sub 2}O{sub 3} and (NH{sub 4}){sub 2}HPO{sub 4} in silica glass crucibles at 900 C. The powder samples were characterized by X-ray diffraction, thermal analysis and FT-IR spectroscopy. Orange single crystals of the new quaternary phase were achieved by the process of crystallization with mineralizers in sealed silica glass ampoules. They were then analyzed with EDX and single-crystal X-ray analysis in which the composition Cu{sub 8}In{sub 8}P{sub 4}O{sub 30} with the triclinic space group P anti 1 (No 2) with a = 7,2429(14) Aa, b = 8,8002(18) Aa, c = 10,069(2) Aa, α = 103,62(3) , β = 106,31(3) , γ = 101,55(3) and Z = 1 was found. The three-dimensional framework consists of [InO{sub 6}] octahedra and distorted [CuO{sub 6}] octahedra, overcaped [InO{sub 7}] prisms and [PO{sub 4}] tetrahedra, also trigonal [(CuIn)O{sub 5}] bipyramids and distorted [(CuIn)O{sub 6}] octahedra, where copper and indium are partly exchanged against each other. Cu{sub 8}In{sub 8}P{sub 4}O{sub 30} exhibits an incongruent melting point at 1023 C. (Copyright copyright 2014 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  5. Photocatalytic reduction of Cr(VI) on the novel hetero-system CuFe{sub 2}O{sub 4}/CdS

    Energy Technology Data Exchange (ETDEWEB)

    Nasrallah, N.; Kebir, M. [Laboratory of Engineering Reaction, Faculty of Engineering Mechanic and Engineering Processus (USTHB), BP 32, Algiers (Algeria); Koudri, Z. [Laboratory of Storage and Valorization of Renewable Energies, Faculty of Chemistry (USTHB), BP 32, Algiers (Algeria); Trari, M., E-mail: solarchemistry@gmail.com [Laboratory of Storage and Valorization of Renewable Energies, Faculty of Chemistry (USTHB), BP 32, Algiers (Algeria)

    2011-01-30

    The photocatalytic HCrO{sub 4}{sup -} reduction was investigated in air equilibrated solution using the spinel CuFe{sub 2}O{sub 4} nanoparticles as sensitizers. The oxide is p-type semi conductor, prepared from nitrates decomposition. The catalytic performance increases with decreasing pH and the concomitant oxidation of salicylic acid contributes significantly to the photoactivity through the charges separation of electron/hole pairs (C{sub 7}H{sub 6}O{sub 3} + 6 O{sub 2} + 4 h{sup +} + 3 H{sub 2}O {yields} 7 CO{sub 2} + 4 H{sub 3}O{sup +}). Evidence has been given to show the advantages of the hetero-system CuFe{sub 2}O{sub 4}/CdS in the chromate reduction. CuFe{sub 2}O{sub 4} acts as electrons pump and the electron transfer to chromate is mediated via CdS hexagonal variety (greenockite). A reduction of 60% occurs and the process is well described by a pseudo first order kinetic with a half life of {approx}2.8 h and a quantum yield of {approx}0.12% for an initial HCrO{sub 4}{sup -} concentration of 3 x 10{sup -4} M. An improvement up to 72% is obtained when the reaction occurs in a stirred reactor and no cadmium was detected after 6 h illumination. The results indicate a competitive effect with the water reduction. The hydrogen evolutions are found to be 0.236 and 0.960 cm{sup 3} mn{sup -1} g{sup -1} in presence and in absence of HCrO{sub 4}{sup -}, respectively.

  6. Estimates of emissions of SO sub 2 , NO sub x , HCl and NH sub 3 from Greater Manchester and the North-West of England

    Energy Technology Data Exchange (ETDEWEB)

    Lee, D.S.; Longhurst, J.W.S.

    1990-11-01

    Estimates of emissions of SO{sub 2}, NO{sub x}, HCl and NH{sub 3} have been made for Greater Manchester and the North West of England. These estimates were made using data on power generation, fuel useage, animal and human population statistics. A large fossil fuel fired power station is the largest known point source for emissions of SO{sub 2}, NO{sub x} and HCl. However, emissions from motor vehicles make the largest contribution to NO{sub x} emissions in the North-West as a whole. The largest contribution to NH{sub 3} emissions in the North-West is from cattle. However in the Metropolitan Counties of Merseyside and Greater Manchester, it has been calculated that humans could contribute 73% and 81%, respectively, to the emissions of NH{sub 3}. The uncertainties in the methodologies used are highlighted, and where possible, recommendations made as to how future emissions estimates might be improved. 33 refs., 9 figs., 7 tabs.

  7. {sup 57}Fe Mössbauer spectroscopic studies of single-crystalline K{sub x}Fe{sub 2-y}S{sub 2} and K{sub x}Fe{sub 2-y}Se{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Tsuchiya, Yuu, E-mail: tsuchiya.yuu1990@gmail.com; Ikeda, Shugo; Kobayashi, Hisao [University of Hyogo (Japan)

    2016-12-15

    We have investigated the physical properties of single-crystalline K{sub x}Fe{sub 2-y}S{sub 2} and K{sub x}Fe{sub 2-y}Se{sub 2} samples using {sup 57}Fe Mössbauer spectroscopy. The observed {sup 57}Fe Mössbauer spectra were reconstructed using a major antiferromagnetic ordered K{sub 2}Fe{sub 4}Se{sub 5} phase and a minor paramagnetic phase down to 5 K, despite being superconducting below 32.2 K in K{sub x}Fe{sub 2-y}Se{sub 2}. The analysis of {sup 57}Fe Mössbauer spectrum for K{sub x}Fe{sub 2-y}S{sub 2} at 290 K confirms the presence of a major antiferromagnetic ordered K{sub 2}Fe{sub 4}S{sub 5} phase and a minor paramagnetic phase in the K{sub x}Fe{sub 2-y}S{sub 2} single crystal. The derived hyperfine interaction parameters of the paramagnetic phase in K{sub x}Fe{sub 2-y}S{sub 2} suggest that the microstructure of this phase in K{sub x}Fe{sub 2-y}S{sub 2} is similar to that of the superconducting phase in K{sub x}Fe{sub 2-y}Se{sub 2} although the K{sub x}Fe{sub 2-y}S{sub 2} single crystals exhibit no superconductivity down to 5 K.

  8. La{sub 3}Cu{sub 4}P{sub 4}O{sub 2} and La{sub 5}Cu{sub 4}P{sub 4}O{sub 4}Cl{sub 2}. Synthesis, structure and {sup 31}P solid state NMR spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Bartsch, Timo; Eul, Matthias; Poettgen, Rainer [Muenster Univ. (Germany). Inst. fuer Anorganische und Analytische Chemie; Benndorf, Christopher; Eckert, Hellmut [Muenster Univ. (Germany). Inst. fuer Physikalische Chemie; Sao Paulo Univ., Sao Carlos, SP (Brazil). Inst. of Physics

    2016-04-01

    The phosphide oxides La{sub 3}Cu{sub 4}P{sub 4}O{sub 2} and La{sub 5}Cu{sub 4}P{sub 4}O{sub 4}Cl{sub 2} were synthesized from lanthanum, copper(I) oxide, red phosphorus, and lanthanum(III) chloride through a ceramic technique. Single crystals can be grown in a NaCl/KCl flux. Both structures were refined from single crystal X-ray diffractometer data: I4/mmm, a = 403.89(4), c = 2681.7(3) pm, wR2 = 0.0660, 269 F{sup 2} values, 19 variables for La{sub 3}Cu{sub 4}P{sub 4}O{sub 2} and a = 407.52(5), c = 4056.8(7) pm, wR2 = 0.0905, 426 F{sup 2} values, 27 variables for La{sub 5}Cu{sub 4}P{sub 4}O{sub 4}Cl{sub 2}. Refinement of the occupancy parameters revealed full occupancy for the oxygen sites in both compounds. The structures are composed of cationic (La{sub 2}O{sub 2}){sup 2+} layers and covalently bonded (Cu{sub 4}P{sub 4}){sup 5-} polyanionic layers with metallic characteristics, and an additional La{sup 3+} between two adjacent (Cu{sub 4}P{sub 4}){sup 5-} layers. The structure of La{sub 5}Cu{sub 4}P{sub 4}O{sub 4}Cl{sub 2} comprises two additional LaOCl slabs per unit cell. Temperature-dependent magnetic susceptibility studies revealed Pauli paramagnetism. The phosphide substructure of La{sub 3}Cu{sub 4}P{sub 4}O{sub 2} was studied by {sup 31}P solid state NMR spectroscopy. By using a suitable dipolar re-coupling approach the two distinct resonances belonging to the P{sub 2}{sup 4-} and the P{sup 3-} units could be identified.

  9. A ''missing'' caesium member in the family of A{sub 3}Al{sub 2}P{sub 3}O{sub 12} aluminophosphates

    Energy Technology Data Exchange (ETDEWEB)

    Shvanskaya, Larisa [Moscow State Univ. (Russian Federation). Dept. of Crystallography; National Univ. of Science and Technology, Moscow (Russian Federation).; Yakubovich, Olga [Moscow State Univ. (Russian Federation). Dept. of Crystallography

    2017-07-01

    A new caesium aluminophosphate, Cs{sub 3}Al{sub 2}P{sub 3}O{sub 12}, has been synthesized by spontaneous crystallization from the melt and structurally characterized. The compound crystallizes in the orthorhombic space group Pnma, with a=9.7675(2) Aa, b=17.7537(3) Aa, c=8.1063(2) Aa, V=1405.71(2) Aa{sup 3}, and Z=4. Its crystal structure is based on an open interrupted framework built by alternating AlO{sub 4} and PO{sub 4} tetrahedra with Cs ions occupying the channels. The Cs{sub 3}Al{sub 2}P{sub 3}O{sub 12} framework topology resembles the previously known 4.8.12-net, which has been reported in the [C{sub 4}N{sub 3}H{sub 16}][Al{sub 2}P{sub 3}O{sub 12}] phase prepared by solvothermal synthesis in the presence of diethylenetriamine (DETA). The crystal chemical relationships between the K, Rb, Cs, Tl, [NH{sub 4}] and [C{sub 4}N{sub 3}H{sub 16}]-members of the A{sub 3}Al{sub 2}P{sub 3}O{sub 12} family of compounds are discussed.

  10. Prediction study of structural, electronic and optical properties of XIn{sub 2}S{sub 4} (X = Hg, Zn) thiospinels under pressure effect

    Energy Technology Data Exchange (ETDEWEB)

    Yousaf, Masood [Physics Department, Faculty of Science, Universiti Teknologi Malaysia, Skudai 81310, Johor (Malaysia); Inam, F. [School of Science and Engineering, Lahore University of Management Sciences, Opposite Sector U, D.H.A. Lahore 54792 (Pakistan); Khenata, R. [Laboratoire de Physique Quantique et de Modélisation Mathématique (LPQ3M), Département de Technologie, Université de Mascara, 29000 Mascara (Algeria); Murtaza, G. [Department of Physics, Islamia College Peshawar, KPK (Pakistan); Isa, A.R.M. [Physics Department, Faculty of Science, Universiti Teknologi Malaysia, Skudai 81310, Johor (Malaysia); Saeed, M.A., E-mail: saeed@utm.my [Physics Department, Faculty of Science, Universiti Teknologi Malaysia, Skudai 81310, Johor (Malaysia)

    2014-03-15

    Highlights: • Pressure effect is employed for the first time on HgIn{sub 2}S{sub 4} and ZnIn{sub 2}S{sub 4} thiospinels. • A number of physical parameters are calculated and equations are developed. • FP-LAPW+lo method is coupled with different approximations (GGA+U and mBJ-GGA). • Relationships between pressure and parameters are in accordance with the theory. • Computed band gap values have good agreement with the experimental values. -- Abstract: First principle calculations are carried out to study the effect of pressure (up to 30 GPa) on physical properties of HgIn{sub 2}S{sub 4} and ZnIn{sub 2}S{sub 4} thiospinels. A number of structural, electronic and optical parameters are calculated, and equations are developed for their prediction at different pressures. Highly effective all electron FP-LAPW+lo method coupled with two different approximations (GGA+U and mBJ-GGA) provides very accurate results. All relationships developed between pressure and structural parameters are in full accordance with the established theory thus validating the approach used in the current study. Computed In–S bond length for ZnIn{sub 2}S{sub 4} matches closely with the experimental value. The band gap values of 0.920 eV (1.851 eV) and 1.68 eV (2.733 eV) are obtained with GGA+U (mBJ-GGA) at 0 GPa for HgIn{sub 2}S{sub 4} and ZnIn{sub 2}S{sub 4}, respectively. Additionally, we have calculated the optical properties, namely, the complex dielectric function, refractive index, extinction coefficient, reflectivity, optical conductivity, absorption coefficient and electron energy loss function under pressure effect for radiation up to 30.0 eV. The first critical point also known as optical’s absorption edge calculated with GGA+U (mBJ-GGA) appears at 0.939 eV (1.891 eV) and 1.701 eV (2.981 eV) for HgIn{sub 2}S{sub 4} and ZnIn{sub 2}S{sub 4}, respectively. Variation of the absorption spectrum indicates the prospective use of both compounds for device applications, which can be

  11. In situ DRIFTs investigation of the reaction mechanism over MnO{sub x}-MO{sub y}/Ce{sub 0.75}Zr{sub 0.25}O{sub 2} (M = Fe, Co, Ni, Cu) for the selective catalytic reduction of NO{sub x} with NH{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Hu, Hang; Zha, Kaiwen; Li, Hongrui; Shi, Liyi; Zhang, Dengsong, E-mail: dszhang@shu.edu.cn

    2016-11-30

    Highlights: • MnO{sub x}-FeO{sub y}/Ce{sub 0.75}Zr{sub 0.25}O{sub 2} catalyst has a strong NO oxidation ability. • A high dispersion of active components is achieved on catalyst surface. • At high temperatures, bidentate nitrate is the common active species. • The addition of Fe can improve the reactivity of gaseous NO{sub 2} and bridged nitrates. - Abstract: A series of MnO{sub x}-MO{sub y}/Ce{sub 0.75}Zr{sub 0.25}O{sub 2} (M = Fe, Co, Ni, Cu) catalysts were synthesized by an impregnation method and used for selective catalytic reduction (SCR) of NO{sub x} with NH{sub 3}. The catalytic performances of various MnO{sub x}-MO{sub y}/Ce{sub 0.75}Zr{sub 0.25}O{sub 2} catalysts were studied. It was found that MnO{sub x}-FeO{sub y}/Ce{sub 0.75}Zr{sub 0.25}O{sub 2} catalyst showed excellent low-temperature activity and a broad temperature window. The catalysts were characterized by N{sub 2} adsorption/desorption, X-ray diffraction, X-ray photoelectron spectroscopy and in situ diffuse reflectance infrared transform spectroscopy (DRIFTS). Characterization of the catalyst confirmed the addition of iron oxide can enhance the NO oxidation ability of the catalyst which results in the outstanding low-temperature SCR activity. Meanwhile, iron oxides were well dispersed on catalyst surface which could avoid the agglomeration of active species, contributing to the strong interaction between active species and the support. More importantly, in situ DRIFTS results confirmed that bidentate nitrates are general active species on these catalysts, whereas the reactivity of gaseous NO{sub 2} and bridged nitrates got improved because of the addition of Fe.

  12. Photoluminescence in Pb{sup 2+} activated SrB{sub 4}O{sub 7} and SrB{sub 2}O{sub 4} phosphors

    Energy Technology Data Exchange (ETDEWEB)

    Gawande, A.B., E-mail: gawandeab@gmail.com [Department of Physics, SGB Amravati University, Amravati-444602, Maharashtra (India); Ingle, J.T. [J. D. Institute of Engineering and Technology, Yavatmal, Maharashtra (India); Sonekar, R.P., E-mail: sonekar_rp@yahoo.com [Department of Physics, G.S. College, Khamgaon District, Buldhana, Maharashtra (India); Omanwar, S.K. [Department of Physics, SGB Amravati University, Amravati-444602, Maharashtra (India)

    2014-05-01

    The powder samples of SrB{sub 4}O{sub 7}:Pb{sup 2+} and SrB{sub 2}O{sub 4}:Pb{sup 2+} were prepared by solution combustion synthesis method. The synthesis is based on the exothermic reaction between the fuel (Urea) and Oxidizer (Ammonium nitrate). The synthesized materials were characterized using TG–DTA, powder XRD, SEM and the photoluminescence properties were studied using a Hitachi F-7000 spectrophotometer at room temperature. Both the samples SrB{sub 4}O{sub 7}:Pb{sup 2+} and SrB{sub 2}O{sub 4}:Pb{sup 2+} show broad emission of Pb{sup 2+} respectively at 307 nm and 360 nm (corresponds to {sup 3}P{sub 1} to {sup 1}S{sub 0} transition). The optimum concentrations of Pb{sup 2+} in both the phosphors SrB{sub 4}O{sub 7}:Pb{sup 2+} and SrB{sub 2}O{sub 4}:Pb{sup 2+} were found to be 3 mol% (relative to Sr) and for this concentration the critical transfer distance R{sub 0} were calculated to be 10.21 Å and 12.22 Å respectively. The Stokes shifts were calculated to be respectively 4464 cm{sup −1} and 8454 cm{sup −1}. The emission bands of both the phosphors are in the UV region and the phosphors can be potential candidates for application in UV lamps. - Highlights: • SrB{sub 4}O{sub 7}:Pb{sup 2+} and SrB{sub 2}O{sub 4}:Pb{sup 2+} have been synthesized by Novel solution combustion synthesis technique. • The synthesized materials were characterized using TG–DTA, powder XRD and SEM. • Photoluminescence spectra of synthesized materials showed the characteristic transition in Pb{sup 2+}. • Stokes shift, optimum concentration and critical transfer distance R{sub 0} were determined.

  13. Atomic layer deposition of TiO{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Tallarida, Massimo; Dessmann, Nils; Staedter, Matthias; Friedrich, Daniel; Michling, Marcel; Schmeisser, Dieter [BTU-Cottbus, Konrad-Wachsmann-Allee 17, 03046 Cottbus (Germany)

    2011-07-01

    We present a study of the initial growth of TiO{sub 2} on Si(111) by atomic layer deposition (ALD). The Si substrate was etched with NH{sub 4}F before ALD to remove the native oxide film and to produce a Si-H termination. In-situ experiments by means of photoemission and X-ray absorption spectroscopy were conducted with synchrotron radiation on Ti-oxide films produced using Ti-tetra-iso-propoxide (TTIP) and water as precursors. O 1s, Ti 2p, C 1s, and S i2p core level, and O 1s and Ti 2p absorption edges show the transition of the Ti-oxide properties during the first layers. The growth starts with a very small growth rate (0.03 nm/cycle) due to the growth inhibition of the Si-H termination and proceeds with higher growth rate (0.1 nm/cycle) after 1.5 nm Ti-oxide has been deposited.

  14. Reductive amination of ethanol to ethylamines over Ni/Al{sub 2}O{sub 3} catalysts

    Energy Technology Data Exchange (ETDEWEB)

    Park, Jun Hyun [Korea Research Institute of Chemical Technology, Daejeon (Korea, Republic of); Hong, Eunpyo; An, Sang Hee; Shin, Chae-Ho; Lim, Dong-Hee [Chungbuk National University, Chungju (Korea, Republic of)

    2017-10-15

    Ni(x)/Al{sub 2}O{sub 3} (x=wt%) catalysts with Ni loadings of 5-25 wt% were prepared via a wet impregnation method on an γ-Al{sub 2}O{sub 3} support and subsequently applied in the reductive amination of ethanol to ethylamines. Among the various catalysts prepared, Ni(10)/Al2O3 exhibited the highest metal dispersion and the smallest Ni particle size, resulting in the highest catalytic performance. To reveal the effects of reaction parameters, a reductive amination process was performed by varying the reaction temperature (T), weight hourly space velocity (WHSV), and NH{sub 3} and H{sub 2} partial pressures in the reactions. In addition, on/off experiments for NH{sub 3} and H{sub 2} were also carried out. In the absence of NH{sub 3} in the reactant stream, the ethanol conversion and selectivities towards the different ethylamine products were significantly reduced, while the selectivity to ethylene was dominant due to the dehydration of ethanol. In contrast, in the absence of H{sub 2}, the selectivity to acetonitrile significantly increased due to dehydrogenation of the imine intermediate. Although a small amount of catalyst deactivation was observed in the conversion of ethanol up to 10 h on stream due to the formation of nickel nitride, the Ni(10)/Al{sub 2}O{sub 3} catalyst exhibited stable catalytic performance over 90 h under the optimized reaction conditions (i.e., T=190 .deg. C, WHSV=0.9 h{sup -1}, and EtOH/NH{sub 3}/H{sub 2} molar ratio=1/1/6).

  15. Room temperature synthesis of ReS2 through aqueous perrhenate sulfidation.

    Science.gov (United States)

    Borowiec, Joanna; Gillin, William P; Willis, Maureen; Boi, Filippo; He, Yi; Wen, Jiqiu; Wang, Shanling; Schulz, Leander

    2017-12-29

    In this study, a direct sulfidation reaction of ammonium perrhenate (NH>4sub>ReO>4sub>) leading to a synthesis of rhenium disulfide (ReS>2sub>) is demonstrated. These finding reveal the first example of a simplistic bottom-up approach to the chemical synthesis of crystalline ReS>2sub>. The reaction presented here takes place at room temperature, in an ambient and solvent-free environment and without the necessity of a catalyst. The atomic composition and structure of the as-synthesized product were characterized using several analysis techniques including energy dispersive X-ray (EDX) spectroscopy, X-ray photoelectron spectroscopy (XPS), X-ray diffraction (XRD), transmission electron microscopy (TEM), Raman spectroscopy, thermogravimetric analysis (TGA) and differential scannig calorimetry (DSC). The results indicated the formation of a lower symmetry (1T<sub>d>) ReS>2sub> with a low degree of layer stacking. © 2017 IOP Publishing Ltd.

  16. Millimeter/submillimeter spectroscopy of PH{sub 2}CN ( X-tilde {sup 1}A') and CH{sub 3}PH{sub 2} ( X-tilde {sup 1}A'): probing the complexity of interstellar phosphorus chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Halfen, D. T.; Ziurys, L. M. [Department of Chemistry and Biochemistry, Department of Astronomy, Arizona Radio Observatory, and Steward Observatory, University of Arizona, Tucson, AZ 85721 (United States); Clouthier, D. J., E-mail: halfendt@as.arizona.edu [Department of Chemistry, University of Kentucky, Lexington, KY 40506 (United States)

    2014-11-20

    Millimeter/submillimeter spectra of PH{sub 2}CN ( X-tilde {sup 1}A') and CH{sub 3}PH{sub 2} ( X-tilde {sup 1}A') have been recorded for the first time using direct absorption techniques. This work extends previous measurements of both molecules beyond the 10-50 GHz range. Both species were created in the presence of an AC discharge by the reaction of phosphorus vapor and either cyanogen and hydrogen (PH{sub 2}CN) or methane (CH{sub 3}PH{sub 2}). Twelve rotational transitions of PH{sub 2}CN were recorded over the region 305-422 GHz for asymmetry components K{sub a} = 0 through 8. For CH{sub 3}PH{sub 2}, eight rotational transitions were measured from 210-470 GHz with K{sub a} = 0 through 16; these spectra exhibited greater complexity due to the presence of internal rotation, which splits the K{sub a} = 1, 2, and 3 asymmetry components into A and E states. Combined analyses of the millimeter/submillimeter and previous microwave data were performed for both molecules. For PH{sub 2}CN, the spectra were fit with a Watson S-reduced asymmetric top Hamiltonian, resulting in more accurate rotational and centrifugal distortion constants. In the case of CH{sub 3}PH{sub 2}, an asymmetric top internal-rotation Hamiltonian was employed in the analysis, significantly improving the rotational and torsional parameters over previous microwave estimates. Searches for both molecules were subsequently conducted toward Sgr B2(N), using the 12 m telescope of the Arizona Radio Observatory (ARO). Neither species was identified, with abundance upper limits, relative to H{sub 2}, of f (PH{sub 2}CN/H{sub 2}) < 7.0 × 10{sup –12} and f (CH{sub 3}PH{sub 2}/H{sub 2}) < 8.4 × 10{sup –12}. The nitrogen analogs NH{sub 2}CN and CH{sub 3}NH{sub 2} are therefore more abundant in Sgr B2(N) by factors of >2 and >200, respectively.

  17. Novel synthetic route to molybdenum hydrido-thiocarbamoyl and hydrosulfido-carbyne complexes by reactions of trans-Mo(N{sub 2}){sub 2}(R{sub 2}PC{sub 2}H{sub 4}PR{sub 2}){sub 2} with N,N-dimethylthioformamide

    Energy Technology Data Exchange (ETDEWEB)

    Luo, X.L.; Kubas, G.J.; Burns, C.J.; Butcher, R.J. [Los Alamos National Lab., NM (United States)

    1995-07-01

    The reactions of bis(dinitrogen)molybdenum complexes trans-Mo(N{sub 2}){sub 2}(R{sub 2}PC{sub 2}H{sub 4}PR{sub 2}){sub 2} (R = Ph, Et) with N,N-dimethylthioformamide (HC(S)NMe{sub 2}) in refluxing benzene under argon give the molybdenum hydrido-thiocarbamoyl complexes MoH({eta}{sup 2}-C(S)NMe{sub 2})(R{sub 2}PC{sub 2}H{sub 4}PR{sub 2}){sub 2} (R = Ph (1a), Et (1b)). On heating at 125{degree}C in toluene solutions, compounds 1a and 1b rearrange to form the molybdenum hydrosulfido-aminocarbyne complexes trans-Mo(SH)-(=CNMe{sub 2})(R{sub 2}PC{sub 2}H{sub 4}PR{sub 2}){sub 2} (R = Ph (2a), Et (2b)). A mechanism is proposed for this thermal rearrangement which involves migration of the hydride ligand from molybdenum to the sulfur atom of the thiocarbamoyl ligand to give the 16-electron Fischer carbene intermediate Mo-(=C(SH)NMe{sub 2})(R{sub 2}PC{sub 2}H{sub 4}PR{sub 2}){sub 2}, followed by migration of the hydrosulfido group from the carbene carbon to molybdenum. The molecular structures of compounds 1a and 2a have been determined by single-crystal X-ray diffraction studies. 30 refs., 4 figs., 4 tabs.

  18. Fabrication of metallic Cd multifarious prismatic microcrystals (CMPMCs) under NH{sub 3} gas ambient

    Energy Technology Data Exchange (ETDEWEB)

    Khan, Waheed S. [Research Centre of Materials Science, School of Materials Science and Engineering, Beijing Institute of Technology, Beijing 100081 (China); Cao, Chuanbao, E-mail: cbcao@bit.edu.cn [Research Centre of Materials Science, School of Materials Science and Engineering, Beijing Institute of Technology, Beijing 100081 (China); Butt, Faheem K.; Ali, Zulfiqar [Research Centre of Materials Science, School of Materials Science and Engineering, Beijing Institute of Technology, Beijing 100081 (China); Baig, Anisullah [Department of Engineering-Applied Sciences, University of California, Davis, CA 95616 (United States); Ain, Qurrat ul; Iqbal, M. Zubair [Department of Physics, School of Physics and Mathematics, University of Science and Technology Beijing, Beijing 100083 (China); Sadaf, Asma [Advance Photonics Center, Southeast University, Nanjing 210096 (China); Shah, Sajjad H. [Department of Physics, Beijing Institute of Technology, Beijing 100081 (China)

    2011-07-25

    Highlights: > Cd prismatic microcrystals are prepared by thermal reduction of CdO under NH{sub 3} gas. > Vapour-solid (VS) process based growth mechanism governs the formation of CMPMCs. > PL spectrum for CMPMCs exhibits UV band at 365 nm and visible emission at 404 nm. > This study shows the potential of CMPMCs for applications in optical devices. - Abstract: We report here highly dense and pure metallic cadmium (Cd) multifarious prismatic microcrystals (CMPMCs) fabricated by thermal decomposition of cadmium oxide (CdO) powder at 700 deg. C for 60 min under NH{sub 3} gas ambient inside horizontal tube furnace. CMPMCs were observed to be 1-1.5 {mu}m in size with interesting morphologies of various cross sections such as triangular, trapezoidal, pentagonal and hexagonal etc. having solid, hollow/semi-hollow appearances. The as-synthesized CMPMCS were characterized by X-ray diffraction (XRD), energy dispersive X-ray spectroscopy (EDS), scanning electron microscopy (SEM) and transmission electron microscopy (TEM) and selected area electron diffraction (SAED). Room temperature photoluminescence (PL) spectrum for Cd metal microcrystals exhibited a prominent emission band at 365 along with a shoulder peak at 404 nm. The UV main emission band is ascribed to radiative recombination of the electrons in the s, p conduction band near the Fermi surface and holes in the d bands generated under xenon light excitation whereas shoulder peak may be owing to surface oxidation effects or induced defects. This study shows the potential of CMPMCs for applications in optical devices. Based on vapour-solid (VS) process, growth mechanism for the formation of CMPMCs is also proposed and discussed briefly.

  19. Elastic properties of Cs{sub 2}HgBr{sub 4} and Cs{sub 2}CdBr{sub 4} crystals

    Energy Technology Data Exchange (ETDEWEB)

    Kityk, A.V.; Zadorozhna, A.V.; Shchur, Y.I.; Martynyuk-Lototska, Y.I.; Burak, Y.; Vlokh, O.G. [Institute of Physical Optics, Lvov (Ukraine)

    1998-12-31

    Using ultrasonic velocity measurements, all components of the elastic constant matrix C{sub ij} , elastic compliances matrix S{sub ij}, and linear compressibility constants matrix K{sub ij} of orthorhombic Cs{sub 2}HgBr{sub 4} and Cs{sub 2}CdBr{sub 4} crystals have been determined over a wide temperature range, including the region of the phase transition from the normal to the incommensurate phase. Results obtained are considered within the framework of the phenomenological theory. Preliminary analysis of the acoustical properties at room temperature clearly indicates that both crystals are relatively important materials for acousto-optical applications. Copyright (1998) CSIRO Australia 16 refs., 1 tab. 8 figs. The URL for the electronic version of this article is http://www.publish.csiro.au/journals/ajp/electronic.html

  20. Electrochemistry and spectroelectrochemistry of tert-butylcalix[4]arene bridged bis double-decker lutetium(III) phthalocyanine, Lu{sub 2}Pc{sub 4} and dimeric lutetium(III) phthalocyanine, Lu{sub 2}Pc{sub 2}(OAc){sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Koca, Atif [Chemical Engineering Department, Engineering Faculty, Marmara University, TR34722 Goeztepe, Istanbul (Turkey); Ceyhan, Tanju; Erbil, Mehmet K. [Department of Biochemistry, Division of Organic Chemistry, Guelhane Medical Academy (GATA), Ankara (Turkey); Ozkaya, Ali Riza [Department of Chemistry, Marmara University, TR34722 Goeztepe, Istanbul (Turkey)], E-mail: aliozkaya@marmara.edu.tr; Bekaroglu, Ozer [Department of Chemistry, Technical University of Istanbul, TR34469 Maslak, Istanbul (Turkey)], E-mail: obek@itu.edu.tr

    2007-11-09

    In this study, electrochemical, electrochromic and spectroelectrochemical properties of a tert-butylcalix[4]arene bridged bis double-decker lutetium(III) phthalocyanine (Lu{sub 2}Pc{sub 4}2) were investigated explicitly as compared with a tert-butylcalix[4]arene bridged dimeric lutetium(III) phthalocyanine [Lu{sub 2}Pc{sub 2}(OAc){sub 2}1]. Distinctive differences between electrochemical and electrochromic properties of 1 and 2 were detected. Moreover, the properties of 1 and 2 were compared with previously reported S{sub 4}(CH{sub 2}){sub 4} bridged Lu{sub 2}Pc{sub 2}(OAc){sub 2} and Lu{sub 2}Pc{sub 4}. The calixarene bridged phthalocyanine (Pc) compounds, 1 and 2 showed well-defined electrochromic behaviour with green-blue and blue-purple colour transitions. The enhanced electrochromic properties of 2, as compared to 1, were attributed to its double-decker structure, probably allowing the formation of suitable ion channels for the counter ion movement in the solid film.

  1. Room temperature one-step synthesis of microarrays of N-doped flower-like anatase TiO{sub 2} composed of well-defined multilayer nanoflakes by Ti anodization

    Energy Technology Data Exchange (ETDEWEB)

    Wang Chenglin; Wang Mengye; Xie Kunpeng; Wu Qi; Sun Lan; Lin Changjian [Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005 (China); Lin Zhiqun, E-mail: sunlan@xmu.edu.cn, E-mail: cjlin@xmu.edu.cn [Department of Materials Science and Engineering, Iowa State University, Ames, IA 50011 (United States)

    2011-07-29

    Microarrays of N-doped flower-like TiO{sub 2} composed of well-defined multilayer nanoflakes were synthesized at room temperature by electrochemical anodization of Ti in NH{sub 4}F aqueous solution. The TiO{sub 2} flowers were of good anatase crystallinity. The effects of anodizing time, applied voltage and NH{sub 4}F concentration on the flower-like morphology were systematically examined. It was found that the morphologies of the anodized Ti were related to the anodizing time and NH{sub 4}F concentration. The size and density of the TiO{sub 2} flowers could be tuned by changing the applied voltage. The obtained N-doped flower-like TiO{sub 2} microarrays exhibited intense absorption in wavelengths ranging from 320 to 800 nm. Under both UV and visible light irradiation, the photocatalytic activity of the N-doped flower-like TiO{sub 2} microarrays in the oxidation of methyl orange showed a significant increase compared with that of commercial P25 TiO{sub 2} film.

  2. H{sub 2} EXCITATION STRUCTURE ON THE SIGHTLINES TO {delta} SCORPII AND {zeta} OPHIUCI: FIRST RESULTS FROM THE SUB-ORBITAL LOCAL INTERSTELLAR CLOUD EXPERIMENT

    Energy Technology Data Exchange (ETDEWEB)

    France, Kevin; Nell, Nicholas; Kane, Robert; Green, James C. [Center for Astrophysics and Space Astronomy, University of Colorado, 389 UCB, Boulder, CO 80309 (United States); Burgh, Eric B. [SOFIA/USRA, NASA Ames Research Center, M/S N232-12, Moffett Field, CA 94035 (United States); Beasley, Matthew, E-mail: kevin.france@colorado.edu [Planetary Resources, Inc., 93 S Jackson St 50680, Seattle, WA 98104-2818 (United States)

    2013-07-20

    We present the first science results from the Sub-orbital Local Interstellar Cloud Experiment (SLICE): moderate resolution 1020-1070 A spectroscopy of four sightlines through the local interstellar medium. High signal-to-noise (S/N) spectra of {eta} Uma, {alpha} Vir, {delta} Sco, and {zeta} Oph were obtained during a 2013 April 21 rocket flight. The SLICE observations constrain the density, molecular photoexcitation rates, and physical conditions present in the interstellar material toward {delta} Sco and {zeta} Oph. Our spectra indicate a factor of two lower total N(H{sub 2}) than previously reported for {delta} Sco, which we attribute to higher S/N and better scattered light control in the new SLICE observations. We find N(H{sub 2}) = 1.5 Multiplication-Sign 10{sup 19} cm{sup -2} on the {delta} Sco sightline, with kinetic and excitation temperatures of 67 and 529 K, respectively, and a cloud density of n{sub H} = 56 cm{sup -3}. Our observations of the bulk of the molecular sightline toward {zeta} Oph are consistent with previous measurements (N(H{sub 2}) Almost-Equal-To 3 Multiplication-Sign 10{sup 20} cm{sup -2} at T{sub 01}(H{sub 2}) = 66 K and T{sub exc} = 350 K). However, we detect significantly more rotationally excited H{sub 2} toward {zeta} Oph than previously observed. We infer a cloud density in the rotationally excited component of n{sub H} Almost-Equal-To 7600 cm{sup -3} and suggest that the increased column densities of excited H{sub 2} are a result of the ongoing interaction between {zeta} Oph and its environment; also manifest as the prominent mid-IR bowshock observed by WISE and the presence of vibrationally excited H{sub 2} molecules observed by the Hubble Space Telescope.

  3. B{sub 2}S{sub 2}O{sub 9}. A boron sulfate with phyllosilicate topology

    Energy Technology Data Exchange (ETDEWEB)

    Logemann, Christian; Wickleder, Mathias S. [Carl von Ossietzky University, Institute for Chemistry, Oldenburg (Germany)

    2013-12-23

    The condensation of [BO{sub 4}] and [SO{sub 4}] tetrahedra in the first binary boron sulfate B{sub 2}S{sub 2}O{sub 9}, leads to a structure with typical layered phyllosilicate topology. The compound is obtained from the hydrolysis of B(OH){sub 3} and HSO{sub 3}Cl. (Copyright copyright 2013 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  4. Magnetic and electrical properties of In doped FeCr{sub 2}S{sub 4} compound

    Energy Technology Data Exchange (ETDEWEB)

    Sagredo, V. [Lab. de Magnetismo, Facultad de Ciencias, Universidad de los Andes, Merida, 5101 (Venezuela)], E-mail: sagredo@ula.ve; Davila, Y. [Lab. de Magnetismo, Facultad de Ciencias, Universidad de los Andes, Merida, 5101 (Venezuela); Goya, G.F. [Instituto Universitario de Investigacion en Nanociencia de Aragon, Zaragoza (Spain)

    2008-07-15

    Single crystals of FeIn{sub 1-x}Cr{sub 2x}S{sub 4} compounds have been grown by using the chemical transport method. DC magnetization measurements on single crystals for 0.6{<=}x{<=}1.0 revealed a reentrant behavior below T{sub sg}=120-170 K depending on the Cr concentration sample. The transition temperature T{sub c} increases as the indium concentration increases. The electrical resistivity measurements on polycrystalline materials above the Curie temperature revealed that the conduction behavior could be described as magnetic-polaron transport.

  5. Characteristics and properties of a novel in situ method of synthesizing mesoporous TiO{sub 2} nanopowders by a simple coprecipitation process without adding surfactant

    Energy Technology Data Exchange (ETDEWEB)

    Yeh, Shang-Wei [Department of Fragrance and Cosmetic Science, Kaohsiung Medical University, 100 Shih-Chuan 1st Road, Kaohsiung 80782, Taiwan (China); Department of Life Science, National University of Kaohsiung, 700 Kaohsiung University Road, Kaohsiung 811, Taiwan (China); Ko, Horng-Huey [Department of Fragrance and Cosmetic Science, Kaohsiung Medical University, 100 Shih-Chuan 1st Road, Kaohsiung 80782, Taiwan (China); Chiang, Hsiu-Mei [Department of Cosmeceutics, China Medical University, 91 Hsueh-Shih Road, Taichung 40402, Taiwan (China); Chen, Yen-Ling, E-mail: yelichen@kmu.edu.tw [Department of Fragrance and Cosmetic Science, Kaohsiung Medical University, 100 Shih-Chuan 1st Road, Kaohsiung 80782, Taiwan (China); Lee, Jian-Hong [Clean Energy and Eco-Technology Center, Industrial Technology Research Institute, 8 Gongyan Road, Tainan 734, Taiwan (China); Wen, Chiu-Ming [Department of Life Science, National University of Kaohsiung, 700 Kaohsiung University Road, Kaohsiung 811, Taiwan (China); Wang, Moo-Chin, E-mail: mcwang@kmu.edu.tw [Department of Fragrance and Cosmetic Science, Kaohsiung Medical University, 100 Shih-Chuan 1st Road, Kaohsiung 80782, Taiwan (China)

    2014-11-15

    Highlights: • The TiO{sub 2} precursor powder contained anatase and 19.5% NH{sub 4}Cl. • Mesoporous anatase TiO{sub 2} nanopowders were successfully synthesized. • Uncalcined precursor powder contained the phases of type I NH{sub 4}Cl and anatase TiO{sub 2}. • Anatase size increases from 3.3 to 14.3 nm when calcined at 473–773 K for 2 h. • The average pore size between 3.80 and 14.0 nm when calcined between 473 and 773 K. - Abstract: In situ synthesis of mesoporous TiO{sub 2} nanopowders using titanium tetrachloride (TiCl{sub 4}) and NH{sub 4}OH as initial materials has been successfully fabricated by a coprecipitation process without the addition of surfactant. Characteristics and properties of the mesoporous TiO{sub 2} nanopowders were investigated using differential scanning calorimetry/thermogravimetry (DSC/TG), X-ray diffraction (XRD), Brunauer–Emmett–Teller (BET) and Barrent–Joyner–Halenda (BJH) analyses, transmission electron microscopy (TEM), selected area electron diffraction (SAED) and high resolution TEM (HRTEM). The results of TG and XRD showed that the NH{sub 4}Cl decomposed between 513 and 673 K. XRD results showed that the anatase TiO{sub 2} only contained a single phase when the calcination temperature of the precursor powder was less than 673 K. Whereas phases of anatase and rutile TiO{sub 2} coexist after calcining at 773 K for 2 h. The crystalline size of the anatase and rutile TiO{sub 2} was 14.3 and 26.6 nm, respectively, when the precursor powder was calcined at 773 K for 2 h. The BET and BJH results showed a significant increase in surface area and pore volumes when the NH{sub 4}Cl was completely decomposed. The maximum values of BET specific surface area and volume were 172.8 m{sup 2}/g and 0.392 cm{sup 3}/g, respectively. The average pore sizes when calcination was at 473 and 773 K for 2 h were 3.8 and 14.0 nm, respectively.

  6. Supersymmetric AdS{sub 2} x Σ{sub 2} solutions from tri-sasakian truncation

    Energy Technology Data Exchange (ETDEWEB)

    Karndumri, Parinya [Chulalongkorn University, String Theory and Supergravity Group, Department of Physics, Faculty of Science, Bangkok (Thailand)

    2017-10-15

    A class of AdS{sub 2} x Σ{sub 2}, with Σ{sub 2} being a two-sphere or a hyperbolic space, solutions within four-dimensional N = 4 gauged supergravity coupled to three-vector multiplets with dyonic gauging is identified. The gauged supergravity has a non-semisimple SO(3) x (T{sup 3}, T{sup 3}) gauge group and can be obtained from a consistent truncation of 11-dimensional supergravity on a tri-sasakian manifold. The maximally symmetric vacua contain AdS{sub 4} geometries with N = 1, 3 supersymmetry corresponding to N = 1 and N = 3 superconformal field theories (SCFTs) in three dimensions. We find supersymmetric solutions of the form AdS{sub 2} x Σ{sub 2} preserving two supercharges. These solutions describe twisted compactifications of the dual N = 1 and N = 3 SCFTs and should arise as near horizon geometries of dyonic black holes in asymptotically AdS{sub 4} space-time. Most solutions AdS{sub 2} x Σ{sub 2} geometries with known M-theory origin. (orig.)

  7. Ba{sub 2}Cu{sub 2}Te{sub 2}P{sub 2}O{sub 13}: A new telluro-phosphate with S=1/2 Heisenberg chain

    Energy Technology Data Exchange (ETDEWEB)

    Xia, Mingjun [Beijing Center for Crystal Research and Development, Key Laboratory of Functional Crystals and Laser Technology, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190 (China); Shen, Shipeng; Lu, Jun; Sun, Young [Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190 (China); Li, R.K., E-mail: rkli@mail.ipc.ac.cn [Beijing Center for Crystal Research and Development, Key Laboratory of Functional Crystals and Laser Technology, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190 (China)

    2015-10-15

    A new telluro-phosphate compound Ba{sub 2}Cu{sub 2}Te{sub 2}P{sub 2}O{sub 13} with S=1/2 Heisenberg chain has been successfully synthesized by solid state reaction and grown by flux method. Single crystal X-ray diffraction reveals that Ba{sub 2}Cu{sub 2}Te{sub 2}P{sub 2}O{sub 13} crystallizes into a monoclinic space group C2/c and cell parameters of a=17.647(3) Å, b=7.255(2) Å, c=9.191(2) Å and β=100.16 (3)°. In the structure of Ba{sub 2}Cu{sub 2}Te{sub 2}P{sub 2}O{sub 13}, one dimensional [CuTePO{sub 7}]{sup 3−} chains are formed by tetrahedral PO{sub 4} and trigonal bi-pyramidal TeO{sub 4} joining square planar CuO{sub 4} groups. Those [CuTePO{sub 7}]{sup 3−} chains are inter-connected by sharing one oxygen atom from the TeO{sub 4} group to form two dimensional layers. Magnetic susceptibility and specific heat measurements confirm that the title compound is a model one dimensional Heisenberg antiferromagnetic chain system. - Graphical abstract: Ba{sub 2}Cu{sub 2}Te{sub 2}P{sub 2}O{sub 13}, containing (CuTePO{sub 7}){sup 3−} chains formed by PO{sub 4} and TeO{sub 4} joining CuO{sub 4} groups, shows typical 1D Heisenberg antiferromagnetic chain model behavior as confirmed by magnetic measurements. - Highlights: • New telluro-phosphate Ba{sub 2}Cu{sub 2}Te{sub 2}P{sub 2}O{sub 13} has been grown. • It features layered structure composed of [CuTePO{sub 7}]{sup 3−} chains and TeO{sub 4} groups. • It shows the Heisenberg antiferromagnetic chain behavior. • It is transparent in the range of 1000–2500 nm with a UV absorption edge of 393 nm.

  8. Neutron diffraction studies of the Na-ion battery electrode materials NaCoCr{sub 2}(PO{sub 4}){sub 3}, NaNiCr{sub 2}(PO{sub 4}){sub 3}, and Na{sub 2}Ni{sub 2}Cr(PO{sub 4}){sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Yahia, H. Ben [Qatar Environment and Energy Research Institute, Hamad Bin Khalifa University, Qatar Foundation, P.O. Box 5825 Doha (Qatar); Essehli, R., E-mail: ressehli@qf.org.qa [Qatar Environment and Energy Research Institute, Hamad Bin Khalifa University, Qatar Foundation, P.O. Box 5825 Doha (Qatar); Avdeev, M. [Australian Nuclear Science and Technology Organisation, New Illawarra Road, Lucas Heights NSW 2234 (Australia); Park, J-B.; Sun, Y-K. [Department of Energy Engineering Hanyang University, 17 Haengdang-dong, Seongdong-gu, Seoul 133-791 (Korea, Republic of); Al-Maadeed, M.A. [Center for Advanced Materials (CAM), Qatar University, 2713 Doha (Qatar); Belharouak, I., E-mail: ibelharouak@qf.org.qa [Qatar Environment and Energy Research Institute, Hamad Bin Khalifa University, Qatar Foundation, P.O. Box 5825 Doha (Qatar)

    2016-06-15

    The new compounds NaCoCr{sub 2}(PO{sub 4}){sub 3}, NaNiCr{sub 2}(PO{sub 4}){sub 3}, and Na{sub 2}Ni{sub 2}Cr(PO{sub 4}){sub 3} were synthesized by sol-gel method and their crystal structures were determined by using neutron powder diffraction data. These compounds were characterized by galvanometric cycling and cyclic voltammetry. NaCoCr{sub 2}(PO{sub 4}){sub 3}, NaNiCr{sub 2}(PO{sub 4}){sub 3}, and Na{sub 2}Ni{sub 2}Cr(PO{sub 4}){sub 3} crystallize with a stuffed α-CrPO{sub 4}-type structure. The structure consists of a 3D-framework made of octahedra and tetrahedra that are sharing corners and/or edges generating channels along [100] and [010], in which the sodium atoms are located. Of significance, in the structures of NaNiCr{sub 2}(PO{sub 4}){sub 3}, and Na{sub 2}Ni{sub 2}Cr(PO{sub 4}){sub 3} a statistical disorder Ni{sup 2+}/Cr{sup 3+} was observed on both the 8g and 4a atomic positions, whereas in NaCoCr{sub 2}(PO{sub 4}){sub 3} the statistical disorder Co{sup 2+}/Cr{sup 3+} was only observed on the 8g atomic position. When tested as negative electrode materials, NaCoCr{sub 2}(PO{sub 4}){sub 3}, NaNiCr{sub 2}(PO{sub 4}){sub 3}, and Na{sub 2}Ni{sub 2}Cr(PO{sub 4}){sub 3} delivered specific capacities of 352, 385, and 368 mA h g{sup −1}, respectively, which attests to the electrochemical activity of sodium in these compounds. - Highlights: • NaCoCr{sub 2}(PO{sub 4}){sub 3}, NaNiCr{sub 2}(PO{sub 4}){sub 3}, and Na{sub 2}Ni{sub 2}Cr(PO{sub 4}){sub 3} were synthesized by sol-gel method. • The crystal structures were determined by using neutron powder diffraction data. • The three compounds crystallize with a stuffed α-CrPO{sub 4}-type structure. • The three compounds were tested as anodes in sodium-ion batteries. • Relatively high specific capacities were obtained for these compounds.

  9. THE CHEMISTRY OF INTERSTELLAR OH{sup +}, H{sub 2}O{sup +}, AND H{sub 3}O{sup +}: INFERRING THE COSMIC-RAY IONIZATION RATES FROM OBSERVATIONS OF MOLECULAR IONS

    Energy Technology Data Exchange (ETDEWEB)

    Hollenbach, David [SETI Institute, Mountain View, CA 94043-5203 (United States); Kaufman, M. J. [Department of Physics and Astronomy, San Jose State University, San Jose, CA 95192-0106 (United States); Neufeld, D. [Department of Physics and Astronomy, The Johns Hopkins University, Baltimore, MD 21218 (United States); Wolfire, M. [Department of Astronomy, University of Maryland, College Park, MD 20742 (United States); Goicoechea, J. R. [Departamento de Astrofisica, Centro de Astrobiologia (CSIC-INTA), 28850 Madrid (Spain)

    2012-08-01

    We model the production of OH{sup +}, H{sub 2}O{sup +}, and H{sub 3}O{sup +} in interstellar clouds, using a steady-state photodissociation region code that treats the freezeout of gas species, grain surface chemistry, and desorption of ices from grains. The code includes polycyclic aromatic hydrocarbons (PAHs), which have important effects on the chemistry. All three ions generally have two peaks in abundance as a function of depth into the cloud, one at A{sub V} {approx}< 1 and one at A{sub V} {approx} 3-8, the exact values depending on the ratio of incident ultraviolet flux to gas density. For relatively low values of the incident far-ultraviolet flux on the cloud ({chi} {approx}< 1000; {chi} = 1 = local interstellar value), the columns of OH{sup +} and H{sub 2}O{sup +} scale roughly as the cosmic-ray primary ionization rate {zeta}{sub crp} divided by the hydrogen nucleus density n. The H{sub 3}O{sup +} column is dominated by the second peak, and we show that if PAHs are present, N(H{sub 3}O{sup +}) {approx}4 Multiplication-Sign 10{sup 13} cm{sup -2} independent of {zeta}{sub crp} or n. If there are no PAHs or very small grains at the second peak, N(H{sub 3}O{sup +}) can attain such columns only if low-ionization potential metals are heavily depleted. We also model diffuse and translucent clouds in the interstellar medium, and show how observations of N(OH{sup +})/N(H) and N(OH{sup +})/N(H{sub 2}O{sup +}) can be used to estimate {zeta}{sub crp}/n, {chi}/n and A{sub V} in them. We compare our models to Herschel observations of these two ions, and estimate {zeta}{sub crp} {approx}4-6 Multiplication-Sign 10{sup -16}(n/100 cm{sup -3}) s{sup -1} and {chi}/n = 0.03 cm{sup 3} for diffuse foreground clouds toward W49N.

  10. Mid-infrared emissions of Pr{sup 3+}-doped GeS{sub 2}–Ga{sub 2}S{sub 3}–CdI{sub 2} chalcohalide glasses

    Energy Technology Data Exchange (ETDEWEB)

    Lu, Chunfeng [State Key Laboratory of Transient Optics and Photonics, Xi’an Institute of Optics and precision Mechanics, Chinese Academy of Science (CAS), Xi’an, Shaanxi 710119 (China); Guo, Haitao, E-mail: guoht_001@opt.ac.cn [State Key Laboratory of Transient Optics and Photonics, Xi’an Institute of Optics and precision Mechanics, Chinese Academy of Science (CAS), Xi’an, Shaanxi 710119 (China); Xu, Yantao; Hou, Chaoqi; Lu, Min [State Key Laboratory of Transient Optics and Photonics, Xi’an Institute of Optics and precision Mechanics, Chinese Academy of Science (CAS), Xi’an, Shaanxi 710119 (China); He, Xin [School of Applied Physics and Materials, Wuyi University, Jiangmen, Guangdong 529020 (China); Wang, Pengfei; Li, Weinan [State Key Laboratory of Transient Optics and Photonics, Xi’an Institute of Optics and precision Mechanics, Chinese Academy of Science (CAS), Xi’an, Shaanxi 710119 (China); Peng, Bo, E-mail: bpeng@opt.ac.cn [State Key Laboratory of Transient Optics and Photonics, Xi’an Institute of Optics and precision Mechanics, Chinese Academy of Science (CAS), Xi’an, Shaanxi 710119 (China)

    2014-12-15

    Graphical abstract: ∼4.6 μm mid-infrared fluorescence emission from Pr{sup 3+} in the sulfide glass is successfully observed at room temperature excited by a 2.01 μm Tm{sup 3+}:YAG ceramic laser system. - Highlights: • Serial Pr{sup 3+}-doped GeS{sub 2}–Ga{sub 2}S{sub 3}–CdI{sub 2} chalcohalide glasses were synthesized. • ∼4.6 μm mid-infrared fluorescence from Pr{sup 3+} was observed at room temperature. • The compositional dependence of luminescence properties was studied. • Radiative properties have been determined using the Judd–Ofelt theory. - Abstract: For elucidation of the glass composition’s influence on the spectroscopic properties in the chalcohalide system and the discovery of a new material for applications in mid-infrared fiber-lasers, a serial Pr{sup 3+}-doped (100 − x)(0.8GeS{sub 2}·0.2Ga{sub 2}S{sub 3})xCdI{sub 2} (x = 5, 10, 15 and 20) chalcohalide glasses were prepared. ∼4.6 μm mid-infrared fluorescence emission from Pr{sup 3+} in the sulfide glass is successfully observed at room temperature excited by a 2.01 μm Tm{sup 3+}:YAG ceramic laser system, and the effective line-width of fluorescence band is 106–227 nm. Intense compositional dependence of mid-infrared emissions is found. The radiative rates of Pr{sup 3+} ions in these glasses were calculated by using the Judd–Ofelt theory.

  11. Cluster-spin dynamics in a GaMo{sub 4}S{sub 8}-type compound: {sup 27}Al nuclear magnetic resonance study of AlMo{sub 4}S{sub 8}

    Energy Technology Data Exchange (ETDEWEB)

    Ikeno, R; Nakamura, H; Kohara, T [Graduate School of Material Science, University of Hyogo, Kamigori, Ako-gun, Hyogo 678-1297 (Japan)

    2007-01-31

    The cluster-spin dynamics of the tetrahedral Mo{sub 4} cluster, involved in AlMo{sub 4}S{sub 8} with a cubic GaMo{sub 4}S{sub 8} type structure, was investigated by NMR of the nonmagnetic {sup 27}Al site located outside the cluster. The nuclear spin-lattice relaxation is described well by the conventional local moment model assuming the presence of S=1/2 at each cluster, indicating that each Mo{sub 4} cluster behaves like a local spin with rigid magnitude. This behaviour is in contrast to the in-cluster relaxation, which reflects the spin-density fluctuations inside the cluster as a small unit of metal.

  12. Emission control of odour and N{sub 2}O from a mechanical biological pretreatment; Geruchsstoffe und N{sub 2}O im Abgas einer mechanisch-biologischen Abfallbehandlungsanlage

    Energy Technology Data Exchange (ETDEWEB)

    Cuhls, C.; Clemens, J. [Gesellschaft fuer Wissenstransfer, Bonn (Germany); Stockinger, J.; Doedens, H. [Hannover Univ. (Germany). Inst. fuer Siedlungswasserwirtschaft und Abfalltechnik

    2002-04-01

    Within the mechanical biological pretreatment (MBP) the aerobic treatment of waste is the major source of gaseous emissions. So far, the exhaust air has been treated by biofilters. But biofilters may act as a source of nitric and nitrous oxide (NO and N{sub 2}O) formed by excess ammonia (NH{sub 3}) and cannot oxidize methane (CH{sub 4}). As a consequence, biofilters may not be suitable to match the demands of the 30. Immission Ordinance (BImSchV). Thermal oxidation is able to keep total carbon below the new thresholds. NH{sub 3} is transformed to NO and NO{sub 2} uring the thermal oxidation. Depending on the oxidation temperature N{sub 2}O may be formed. When exhaust air was treated by scrubbing with mineral acid, N{sub 2}O, NO{sub x} and odour emissions were reduced. Four different teams measured odour concentrations in the treated air. There were differences of factor 10 between the results even when the teams analysed the same sample with the same olfactometer. These results suggest to improve the methodology of odour measurements at least for this application. (orig.)

  13. Lithium Superionic Conductor Li{sub 9.42}Si{sub 1.02}P{sub 2.1}S{sub 9.96}O{sub 2.04} with Li{sub 10}GeP{sub 2}S{sub 12}-Type Structure in the Li{sub 2}S–P{sub 2}S{sub 5}–SiO{sub 2} Pseudoternary System: Synthesis, Electrochemical Properties, and Structure–Composition Relationships

    Energy Technology Data Exchange (ETDEWEB)

    Hori, Satoshi [Department of Electronic Chemistry, Interdisciplinary Graduate School of Science and Engineering, Tokyo Institute of Technology, Yokohama (Japan); Suzuki, Kota; Hirayama, Masaaki [Department of Electronic Chemistry, Interdisciplinary Graduate School of Science and Engineering, Tokyo Institute of Technology, Yokohama (Japan); Department of Chemical Science and Engineering, School of Materials and Chemical Technology, Tokyo Institute of Technology, Yokohama (Japan); Kato, Yuki [Department of Electronic Chemistry, Interdisciplinary Graduate School of Science and Engineering, Tokyo Institute of Technology, Yokohama (Japan); Battery Research Division, Higashifuji Technical Center, Toyota Motor Corporation, Susono, Shizuoka (Japan); Battery AT, Advanced Technology 1, Toyota Motor Europe NV/SA, Zaventem (Belgium); Kanno, Ryoji, E-mail: kanno@echem.titech.ac.jp [Department of Electronic Chemistry, Interdisciplinary Graduate School of Science and Engineering, Tokyo Institute of Technology, Yokohama (Japan); Department of Chemical Science and Engineering, School of Materials and Chemical Technology, Tokyo Institute of Technology, Yokohama (Japan)

    2016-12-07

    Lithium superionic conductors with the Li{sub 10}GeP{sub 2}S{sub 12} (LGPS)-type structure are promising materials for use as solid electrolytes in the next-generation lithium batteries. A novel member of the LGPS family, Li{sub 9.42}Si{sub 1.02}P{sub 2.1}S{sub 9.96}O{sub 2.04} (LSiPSO), and its solid solutions were synthesized by quenching from 1273 K in the Li{sub 2}S–P{sub 2}S{sub 5}–SiO{sub 2} pseudoternary system. The material exhibited an ionic conductivity as high as 3.2 × 10{sup −4} S cm{sup −1} at 298 K, as well as the high electrochemical stability to lithium metal, which was improved by the introduction of oxygen into the LGPS-type structure. An all-solid-state cell with a lithium metal anode and LSiPSO as the separator showed excellent performance with a high reversibility of 100%. Thus, oxygen doping is an effective way of improving the electrochemical stability of LGPS-type structure.

  14. Adsorption behavior of Co anchored on graphene sheets toward NO, SO{sub 2}, NH{sub 3}, CO and HCN molecules

    Energy Technology Data Exchange (ETDEWEB)

    Tang, Yanan, E-mail: yntang2010@hotmail.com [College of Physics and Electronic Engineering, Zhengzhou Normal University, Zhengzhou, Henan 450044 (China); Quantum Materials Research Center, Zhengzhou Normal University, Henan 450044 (China); Chen, Weiguang; Li, Chenggang; Pan, Lijun [College of Physics and Electronic Engineering, Zhengzhou Normal University, Zhengzhou, Henan 450044 (China); Quantum Materials Research Center, Zhengzhou Normal University, Henan 450044 (China); Dai, Xianqi, E-mail: xqdai@henannu.edu.cn [College of Physics and Electronic Engineering, Zhengzhou Normal University, Zhengzhou, Henan 450044 (China); Quantum Materials Research Center, Zhengzhou Normal University, Henan 450044 (China); Ma, Dongwei [College of Physics and Electrical Engineering, Anyang Normal University, Anyang, Henan 455000 (China)

    2015-07-01

    Graphical abstract: - Highlights: • In contrast to the pristine graphene, a vacancy defect in graphene strongly stabilizes the Co atom. • The positively charged of Co atom on graphene can regulate the stability of gas molecules. • Different gas molecules can modulate the electronic structure of Co–graphene systems. • The adsorbed NO on Co–graphene can effectively regulate the magnetic properties of systems. - Abstract: Based on the first-principles of density-functional theory (DFT), the effects of gas adsorption on the change in geometric stability, electronic structure and magnetic properties of graphene with anchored Co (Co–graphene) systems were investigated. A single Co adatom interacts much weaker with pristine graphene (Co/pri–graphene) than with the graphene containing a single vacancy (Co/SV–graphene). The Co dopant provides more electrons to the dangling bonds of carbon atom at defective site and exhibits more positive charges, which makes Co/SV–graphene less prone to be adsorbed by gas molecules in comparison to Co/pri–graphene. It is found that the electronic structure and magnetic properties of Co–graphene systems can be modulated by adsorbing gas molecules. Except the NH{sub 3} molecule, the adsorbed NO, SO{sub 2}, CO or HCN as electron acceptors on the Co/pri–graphene can exhibit semiconducting properties. Among the gas molecules, the strong adsorption of NO molecule can effectively regulate the magnetic properties of Co–graphene systems. Moreover, the stable configuration of Co/SV–graphene is more likely to be the gas sensor for detecting NO and SO{sub 2}. The results validate that the reactivity of atomic-scale catalyst is supported on graphene sheets, which is expected to be potentially efficient in the gas sensors and electronic device.

  15. Valence band electronic structure of Nb{sub 2}Pd{sub 1.2}Se{sub 5} and Nb{sub 2}Pd{sub 0.95}S{sub 5} superconductors

    Energy Technology Data Exchange (ETDEWEB)

    Lohani, H. [Institute of Physics, Sachivalaya Marg, Bhubaneswar 751005 (India); Homi Bhabha National Institute, Training School Complex, Anushakti Nagar, Mumbai 400085 (India); Mishra, P. [Institute of Physics, Sachivalaya Marg, Bhubaneswar 751005 (India); Goyal, R.; Awana, V.P.S. [National Physical Laboratory(CSIR), Dr. K. S. Krishnan Road, New Delhi 110012 (India); Sekhar, B.R., E-mail: sekhar@iopb.res.in [Institute of Physics, Sachivalaya Marg, Bhubaneswar 751005 (India); Homi Bhabha National Institute, Training School Complex, Anushakti Nagar, Mumbai 400085 (India)

    2017-03-15

    We present a comparative study of our valence band photoemission results on Nb{sub 2}Pd{sub 1.2}Se{sub 5} and Nb{sub 2}Pd{sub 0.95}S{sub 5} superconductors which are supported by our DFT based electronic structure calculations. We observe that the VB spectra of both the compounds are qualitatively similar, except for some slight differences in the binding energy positions of all the features. This could be due to the unequal electronegativities of Se and S atom. The calculated density of states (DOS) reveals that the VB features are mainly composed of Pd-Se/S hybridized states. The nature of DOS originating from the distinctly coordinated Pd atoms is different. Further, various Pd-4d and Nb-4d states crossing the Fermi level (E{sub f}) signifies the multiband character of these compounds. In addition, we find a temperature dependent pseudogap in Nb{sub 2}Pd{sub 0.95}S{sub 5} which is absent in Nb{sub 2}Pd{sub 1.2}Se{sub 5}.

  16. Infrared laser induced population transfer and parity selection in {sup 14}NH{sub 3}: A proof of principle experiment towards detecting parity violation in chiral molecules

    Energy Technology Data Exchange (ETDEWEB)

    Dietiker, P.; Miloglyadov, E.; Quack, M., E-mail: Martin@Quack.ch; Schneider, A.; Seyfang, G. [Physical Chemistry, ETH Zürich, CH-8093 Zürich (Switzerland)

    2015-12-28

    We have set up an experiment for the efficient population transfer by a sequential two photon—absorption and stimulated emission—process in a molecular beam to prepare quantum states of well defined parity and their subsequent sensitive detection. This provides a proof of principle for an experiment which would allow for parity selection and measurement of the time evolution of parity in chiral molecules, resulting in a measurement of the parity violating energy difference Δ{sub pv}E between enantiomers of chiral molecules. Here, we present first results on a simple achiral molecule demonstrating efficient population transfer (about 80% on the average for each step) and unperturbed persistence of a selected excited parity level over flight times of about 1.3 ms in the beam. In agreement with model calculations with and without including nuclear hyperfine structure, efficient population transfer can be achieved by a rather simple implementation of the rapid adiabatic passage method of Reuss and coworkers and considering also the stimulated Raman adiabatic passage technique of Bergmann and coworkers as an alternative. The preparation step uses two powerful single mode continuous wave optical parametric oscillators of high frequency stability and accuracy. The detection uses a sensitive resonantly enhanced multiphoton ionization method after free flight lengths of up to 0.8 m in the molecular beam. Using this technique, we were able to also resolve the nuclear hyperfine structure in the rovibrational levels of the ν{sub 1} and ν{sub 3} fundamentals as well as the 2ν{sub 4} overtone of {sup 14}NH{sub 3}, for which no previous data with hyperfine resolution were available. We present our new results on the quadrupole coupling constants for the ν{sub 1}, ν{sub 3}, and 2ν{sub 4} levels in the context of previously known data for ν{sub 2} and its overtone, as well as ν{sub 4}, and the ground state. Thus, now, {sup 14}N quadrupole coupling constants for all

  17. Exploring the crystallization landscape of cadmium bis(N-hydroxyethyl, N-isopropyldithiocarbamate), Cd[S{sub 2}CN(iPr)CH{sub 2}CH{sub 2}OH]{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Tan, Yee Seng; Halim, Siti Nadiah Abdul [Malaya Univ., Kuala Lumpur (Malaysia). Dept. of Chemistry; Tiekink, Edward R.T. [Malaya Univ., Kuala Lumpur (Malaysia). Dept. of Chemistry; Sunway Univ., Bandar Sunway (Malaysia). Centre for Chemical Crystallography

    2016-04-01

    Crystallization of Cd[S{sub 2}CN(iPr)CH{sub 2}CH{sub 2}OH]{sub 2} from ethanol yields the coordination polymer [{Cd[S_2CN(iPr)CH_2CH_2OH]_2}.EtOH]{sub ∞} (1) within 3 h. When the solution is allowed to stand for another hour, the needles begin to dissolve and prisms emerge of the supramolecular isomer (SI), binuclear {Cd[S_2CN(iPr)CH_2CH_2OH]_2}{sub 2}.2EtOH (2). These have been fully characterized spectroscopically and by X-ray crystallography. Polymeric 1 has 2-fold symmetry and features dithiocarbamate ligands coordinating two octahedral Cd atoms in a μ{sub 2}κ{sup 2}-tridentate mode. Binuclear 2 is centrosymmetric with two ligands being μ{sub 2}κ{sup 2}-tridentate as for 1 but the other two being κ{sup 2}-chelating leading to square pyramidal geometries. The conversion of the kinetic crystallization product, 1, to thermodynamic 2 is irreversible but transformations mediated by recrystallization (ethanol and acetonitrile) to related literature SI species, namely coordination polymer [{Cd[S_2CN(iPr)CH_2CH_2OH]_2}{sub 3}.MeCN]{sub ∞} and binuclear {Cd[S_2CN(iPr)CH_2CH_2OH]_2}{sub 2}.2H{sub 2}O.2MeCN, are demonstrated, some of which are reversible. Three other crystallization outcomes are described whereby crystal structures were obtained for the 1:2 co-crystal {Cd[S_2CN(iPr)CH_2CH_2OH]_2}{sub 2}:2[3-(propan-2-yl)-1,3-oxazolidine-2-thione] (3), the salt co-crystal [iPrNH{sub 2}(CH{sub 2}CH{sub 2}OH)]{sub 4}[SO{sub 4}]{sub 2}{Cd[S_2CN(iPr)CH_2CH_2OH]_2}{sub 2} (4) and the salt [iPrNH{sub 2}(CH{sub 2}CH{sub 2}OH)]{Cd[S_2CN(iPr)CH_2CH_2OH]_3} (5). These arise as a result of decomposition/oxidation of the dithiocarbamate ligands. In each of 3 and 4 the binuclear {Cd[S_2CN(iPr)CH_2CH_2OH]_2}{sub 2} SI, as in 2, is observed strongly suggesting a thermodynamic preference for this form.

  18. Cu{sub 2}ZnSnS{sub 4} thin film solar cells from electroplated precursors: Novel low-cost perspective

    Energy Technology Data Exchange (ETDEWEB)

    Ennaoui, A. [Helmholtz-Zentrum Berlin fuer Materialien und Energie GmbH, Solar Energy Division, Glienickerstrasse 100, D-14109 Berlin (Germany)], E-mail: ennaoui@helmholtz-berlin.de; Lux-Steiner, M.; Weber, A.; Abou-Ras, D.; Koetschau, I.; Schock, H.-W. [Helmholtz-Zentrum Berlin fuer Materialien und Energie GmbH, Solar Energy Division, Glienickerstrasse 100, D-14109 Berlin (Germany); Schurr, R.; Hoelzing, A.; Jost, S.; Hock, R. [Crystallography and Structural Physics, University of Erlangen-Nuernberg, Staudtstrasse 3, D-91058 Erlangen (Germany); Voss, T.; Schulze, J.; Kirbs, A. [Atotech Deutschland GmbH, Erasmusstr. 20, D-10553 Berlin (Germany)

    2009-02-02

    Thin-film solar cells based on Cu{sub 2}ZnSnS{sub 4} (CZTS) absorbers were fabricated successfully by solid-state reaction in H{sub 2}S atmosphere of electrodeposited Cu-Zn-Sn precursors. These ternary alloys were deposited in one step from a cyanide-free alkaline electrolyte containing Cu(II), Zn (II) and Sn (IV) metal salts on Mo-coated glass substrates. The solar cell was completed by a chemical bath-deposited CdS buffer layer and a sputtered i-ZnO/ZnO:Al bilayer. The best solar cell performance was obtained with Cu-poor samples. A total area (0.5 cm{sup 2}) efficiency of 3.4% is achieved (V{sub oc} = 563 mV, j{sub sc} = 14.8 mA/cm{sup 2}, FF = 41%) with a maximum external quantum efficiency (EQE) of 80%. The estimated band-gap energy from the external quantum efficiency (EQE) measurements is about 1.54 eV. Electron backscatter-diffraction maps of cross-section samples revealed CZTS grain sizes of up to 10 {mu}m. Elemental distribution maps of the CZTS absorber show Zn-rich precipitates, probably ZnS, and a Zn-poor region, presumably Cu{sub 2}SnS{sub 3}, close to the interface Mo/CZTS.

  19. Cs[FeSe{sub 2}], Cs{sub 3}[FeSe{sub 2}]{sub 2}, and Cs{sub 7}[Fe{sub 4}Se{sub 8}]. Missing links of known chalcogenido ferrate series

    Energy Technology Data Exchange (ETDEWEB)

    Stueble, Pirmin; Roehr, Caroline [Institut fuer Anorganische und Analytische Chemie, Universitaet Freiburg (Germany)

    2017-11-17

    The three cesium selenido ferrate title compounds with an Se:Fe ratio of 2:1 were synthesized from stoichiometric samples reacting elemental Cs either (A) with Fe and Se in a double-crucible setup (Cs[FeSe{sub 2}], Cs{sub 3}[FeSe{sub 2}]{sub 2}) or (B) with previously prepared FeSe{sub 2} (Cs{sub 3}[FeSe{sub 2}]{sub 2}, Cs{sub 7}[Fe{sub 4}S{sub 8}]) (T{sub max} = 800-1000 C). The pure Fe{sup III} ferrate Cs[FeSe{sub 2}] crystallizes in the Tl[FeSe{sub 2}] type [monoclinic, space group C2/m, a = 1392.95(10), b = 564.43(3), c = 737.44(6) pm, β = 119.163(5) , Z = 4, R{sub 1} = 0.0550]. It is thus not isotypic to all other alkali ferrates(III) A[FeS{sub 2}] and A[FeSe{sub 2}] containing chains of edge-sharing tetrahedra, but crystallizes in a t2 subgroup of the Immm structure of Cs[FeS{sub 2}]. The mixed-valent chain compound Cs{sub 3}[FeSe{sub 2}]{sub 2} is isotypic to its sulfido analogue [orthorhombic, space group Pnma, a = 777.88(6), b = 1151.02(6), c = 1341.61(7) pm, Z = 4, R{sub 1} = 0.0470]. In contrast to the isopunctal Na{sub 3}[FeSe{sub 2}]{sub 2} type K/Rb compounds the chains are only slightly corrugated. The monoclinic, likewise mixed-valent Fe{sup II/III} selenido ferrate Cs{sub 7}[Fe{sub 4}Se{sub 8}] [monoclinic, space group C2/c, a = 1953.79(10), b = 879.71(5), c = 1717.03(10) pm, β = 117.890(2) , Z = 4, R{sub 1} = 0.0816] is isostructural both to the cesium sulfido and tellurido compound. The structure contains oligomeric moieties of four edge sharing [FeSe{sub 4}] tetrahedra forming slightly distorted tetrahedral clusters [Fe{sub 4}Se{sub 8}]{sup 7-}, which are surrounded by a cube of 26 Cs cations. Based on a structure map, the crystal chemistry of the three title compounds is discussed together with all chain/cluster ferrates of the general series A{sub 1+x}[Fe{sup III}{sub 1-x}Fe{sup II}{sub x}Q{sub 2}] (x = 0-1; A = Na, K, Rb, Cs; Q = S, Se, Te). (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  20. Simultaneous removal and evaluation of organic substrates and NH{sub 3}-N by a novel combined process in treating chemical synthesis-based pharmaceutical wastewater

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Zhaobo [School of Materials Science and Chemical Engineering, Harbin Engineering University, Harbin 150001 (China); State Key Laboratory of Urban Water Resource and Environment, Harbin Institute of Technology, Harbin 150090 (China); Wang, Hongcheng [School of Materials Science and Chemical Engineering, Harbin Engineering University, Harbin 150001 (China); Ren, Nanqi, E-mail: rnq@hit.edu.cn [State Key Laboratory of Urban Water Resource and Environment, Harbin Institute of Technology, Harbin 150090 (China); Cui, Minhua; Nie, Shukai; Hu, Dongxue [School of Materials Science and Chemical Engineering, Harbin Engineering University, Harbin 150001 (China)

    2011-12-15

    Highlights: Black-Right-Pointing-Pointer We research a novel combined process to treat chemical synthesis-based pharmaceutical wastewater. Black-Right-Pointing-Pointer The mechanism of amoxicillin verifies that the biodegradation, adsorption, hydrolysis and unknown mechanism were able to remove amoxicillin from wastewater. Black-Right-Pointing-Pointer In this study demonstrates that biodegradation is the major factor for removal mechanism at work for amoxicillin. Black-Right-Pointing-Pointer Mathematical statistic methods were employed to evaluate the performance of the WWTP. - Abstract: A full-scale novel combined anaerobic/micro-aerobic and two-stage aerobic biological process is used for the treatment of an actual chemical synthesis-based pharmaceutical wastewater containing amoxicillin. The anaerobic system is an up-flow anaerobic sludge blanket (UASB), the micro-aerobic system is a novel micro-aerobic hydrolysis acidification reactor (NHAR) and the two-stage aerobic process comprised cyclic activated sludge system (CASS) and biological contact oxidation tank (BCOT). The influent wastewater was high in COD, NH{sub 3}-N varying daily 4016-13,093 mg-COD L{sup -1} and 156.4-650.2 mg-NH{sub 3}-N L{sup -1}, amoxicillin varying weekly between 69.1 and 105.4 mg-amoxicillin L{sup -1}, respectively; Almost all the COD, NH{sub 3}-N, amoxicillin were removed by the biological combined system, with removal percentages 97%, 93.4% and 97.2%, respectively, leaving around 104 mg-COD L{sup -1}, 9.4 mg-NH{sub 3}-N L{sup -1} and 2.6 {+-} 0.8 mg-amoxicillin L{sup -1} in the final clarifier effluent. The performance evaluation of the wastewater treatment plant (WWTP) by mathematical statistic methods shown that at most of time effluent can meet the higher treatment discharge standard. In addition, the fate of amoxicillin in the full-scale WWTP and the amoxicillin removal rate of each different removal routes in UASB, NHAR, CASS, BCOT and final clarifier processes are investigated

  1. Influences of oxygen incorporation on the structural and optoelectronic properties of Cu{sub 2}ZnSnS{sub 4} thin films

    Energy Technology Data Exchange (ETDEWEB)

    Yu, Ruei-Sung, E-mail: rsyu@asia.edu.tw [Department of Photonics and Communication Engineering, Asia University, 500, Lioufeng Rd., Wufeng, Taichung 41354, Taiwan (China); Department of Medical Research, China Medical University Hospital, China Medical University, Taichung 40402, Taiwan (China); Hung, Ta-Chun [Department of Photonics and Communication Engineering, Asia University, 500, Lioufeng Rd., Wufeng, Taichung 41354, Taiwan (China)

    2016-02-28

    Highlights: • Oxygen incorporation in Cu{sub 2}ZnSnS{sub 4} changes the energy band structure. • The material has a comparatively high-absorptive capacity for short wavelength. • Absorption coefficients of the film increase from 10{sup 4} to 10{sup 5} cm{sup −1}. • The oxygen-containing CZTS film has a mixture of crystallite and crystalline states. • The material could be a candidate as an absorber layer in multi-junction solar cells. - Abstract: This study used the sol–gel method to prepare Cu{sub 2}ZnSnS{sub 4} thin films containing oxygen and explored the composition, structural, and optoelectronic properties of the films. The non-vacuum process enabled the oxygen content of the Cu{sub 2}ZnSnS{sub 4} films to be 8.89 at% and 10.30 at% for two different annealing conditions. In the crystal structure, oxygen was substituted at the positions of sulfur and appeared in the interstitial sites of the lattice. The compositions of the thin films deviated from the stoichiometric ratio. Both films had kesterite structures with no secondary phase structure. The kesterite CZTS film possessed a composite microstructure of crystallite and crystalline states. The microstructure of the Cu{sub 2}ZnSnS{sub 4} film with higher oxygen content was denser and the average grain size was smaller. Incorporating oxygen atoms into crystalline Cu{sub 2}ZnSnS{sub 4} changed the energy band structure: the direct energy band gaps were, respectively, 2.75 eV and 2.84 eV; the thin films mainly adsorbed photons with wavelengths less than 500 nm; and the absorption coefficients increased from 10{sup 4} cm{sup −1} to 10{sup 5} cm{sup −1}. The films had a comparatively high absorptive capacity for photons less than 350 nm. Increasing the oxygen content of the film lowered the resistivity. Thus, the oxygen-containing Cu{sub 2}ZnSnS{sub 4} thin film could be a candidate for the p-type absorber layer material required in multi-junction solar cells.

  2. Low temperature grown ZnO@TiO{sub 2} core shell nanorod arrays for dye sensitized solar cell application

    Energy Technology Data Exchange (ETDEWEB)

    Goh, Gregory Kia Liang [Institute of Materials Research and Engineering, A*STAR (Agency for Science, Technology, and Research), 3 Research Link, 117602 Singapore (Singapore); Le, Hong Quang, E-mail: lehq@imre.a-star.edu.sg [Institute of Materials Research and Engineering, A*STAR (Agency for Science, Technology, and Research), 3 Research Link, 117602 Singapore (Singapore); Huang, Tang Jiao; Hui, Benjamin Tan Tiong [Department of Materials Science and Engineering (DMSE), Faculty of Engineering National University of Singapore (NUS) BLK E3A, #04-10, 7 Engineering Drive 1, Singapore 117574 (Singapore)

    2014-06-01

    High aspect ratio ZnO nanorod arrays were synthesized on fluorine-doped tin oxide glasses via a low temperature solution method. By adjusting the growth condition and adding polyethylenimine, ZnO nanorod arrays with tunable length were successfully achieved. The ZnO@TiO{sub 2} core shells structures were realized by a fast growth method of immersion into a (NH{sub 4}){sub 2}·TiF{sub 6} solution. Transmission electron microscopy, X-ray Diffraction and energy dispersive X-ray measurements all confirmed the existence of a titania shell uniformly covering the ZnO nanorod's surface. Results of solar cell testing showed that addition of a TiO{sub 2} shell to the ZnO nanorod significantly increased short circuit current (from 4.2 to 5.2 mA/cm{sup 2}), open circuit voltage (from 0.6 V to 0.8 V) and fill factor (from 42.8% to 73.02%). The overall cell efficiency jumped from 1.1% for bare ZnO nanorod to 3.03% for a ZnO@TiO{sub 2} core shell structured solar cell with a 18–22 nm shell thickness, a nearly threefold increase. - Graphical abstract: The synthesis process of coating TiO{sub 2} shell onto ZnO nanorod core is shown schematically. A thin, uniform, and conformal shell had been grown on the surface of the ZnO core after immersing in the (NH{sub 4}){sub 2}·TiF{sub 6} solution for 5–15 min. - Highlights: • ZnO@TiO{sub 2} core shell nanorod has been grown on FTO substrate using low temperature solution method. • TEM, XRD, EDX results confirmed the existing of titana shell, uniformly covered rod's surface. • TiO{sub 2} shell suppressed recombination, demonstrated significant enhancement in cell's efficiency. • Core shell DSSC's efficiency achieved as high as 3.03%, 3 times higher than that of ZnO nanorods.

  3. Alternative route for the synthesis of high surface-area η-Al{sub 2}O{sub 3}/Nb{sub 2}O{sub 5} catalyst from aluminum waste

    Energy Technology Data Exchange (ETDEWEB)

    Nogueira, Francisco G.E. [Departamento de Engenharia Química, Universidade Federal de São Carlos, CEP 13565-905, São Carlos, SP (Brazil); Asencios, Yvan J.O. [Departamento de Ciências do Mar, Universidade Federal de São Paulo, Av. Alm. Saldanha da Gama, 89, 11030-400, Santos, SP (Brazil); Rodella, Cristiane B. [Laboratório Nacional de Luz Sincrotron, Rua Giuseppe Máximo Scolfaro, 10.000 Polo II de Alta Tecnologia, 13083-970, Campinas, SP (Brazil); Porto, André L.M. [Departamento de Engenharia Química, Universidade Federal de São Carlos, CEP 13565-905, São Carlos, SP (Brazil); Assaf, Elisabete M., E-mail: eassaf@iqsc.usp.br [Instituto de Química de São Carlos, Universidade de São Paulo, Av. Trabalhador São Carlense, 400, 13560-970, São Carlos, SP (Brazil)

    2016-12-01

    This paper describes an alternative route for the production of a high-surface-area η-Al{sub 2}O{sub 3}/Nb{sub 2}O{sub 5} catalyst synthesized from aluminum waste and niobium ammonium oxalate (NH{sub 4}H{sub 2}[NbO−(C{sub 2}O{sub 4}){sub 3}]·3H{sub 2}O). The effects of thermal treatment on the morphology and crystal structure were examined by X-ray powder diffraction (XPD), surface area measurements (BET), scanning electron microscopy (SEM), transmission electron microscopy (TEM), X-ray photoelectron spectroscopy (XPS), X-ray fluorescence, dynamic scanning calorimetry (DSC) and thermogravimetry (TG) measurement. The catalysts were evaluated in the glycerol dehydration reaction. Catalytic tests were carried out with reactants in gas-phase with a fixed-bed reactor at 300° and 400 °C. - Highlights: • Alternative route for the production of a high-surface-area Al{sub 2}O{sub 3}/Nb{sub 2}O{sub 5} catalyst. • The catalyst was synthesized from aluminum waste and ammonium oxalato-niobate. • NbAl catalyst obtained showed high specific surface area (330 m{sup 2}/g). • The catalyst produced by this method showed promise in the dehydration of glycerol.

  4. The crystallisation of Cu{sub 2}ZnSnS{sub 4} thin film solar cell absorbers from co-electroplated Cu-Zn-Sn precursors

    Energy Technology Data Exchange (ETDEWEB)

    Schurr, R. [Chair for Crystallography and Structural Physics, University of Erlangen-Nuernberg, Staudtstrasse 3, D-91058 Erlangen (Germany)], E-mail: schurr@krist.uni-erlangen.de; Hoelzing, A.; Jost, S.; Hock, R. [Chair for Crystallography and Structural Physics, University of Erlangen-Nuernberg, Staudtstrasse 3, D-91058 Erlangen (Germany); Voss, T.; Schulze, J.; Kirbs, A. [Atotech Deutschland GmbH, Erasmusstrasse 20, D-10553 Berlin (Germany); Ennaoui, A.; Lux-Steiner, M. [Heterogeneous Material Systems SE II, Hahn-Meitner-Institut, Glienickerstr.100, D-14109 Berlin (Germany); Weber, A.; Koetschau, I.; Schock, H.-W. [Technology SE III, Hahn-Meitner-Institut, Glienickerstr.100, D-14109 Berlin (Germany)

    2009-02-02

    The best CZTS solar cell so far was produced by co-sputtering continued with vapour phase sulfurization method. Efficiencies of up to 5.74% were reached by Katagiri et al. The one step electrochemical deposition of copper, zinc, tin and subsequent sulfurization is an alternative fabrication technique for the production of Cu{sub 2}ZnSnS{sub 4} based thin film solar cells. A kesterite based solar cell (size 0.5 cm{sup 2}) with a conversion efficiency of 3.4% (AM1.5) was produced by vapour phase sulfurization of co-electroplated Cu-Zn-Sn films. We report on results of in-situ X-ray diffraction (XRD) experiments during crystallisation of kesterite thin films from electrochemically co-deposited metal films. The kesterite crystallisation is completed by the solid state reaction of Cu{sub 2}SnS{sub 3} and ZnS. The measurements show two different reaction paths depending on the metal ratios in the as deposited films. In copper-rich metal films Cu{sub 3}Sn and CuZn were found after electrodeposition. In copper-poor or near stoichiometric precursors additional Cu{sub 6}Sn{sub 5} and Sn phases were detected. The formation mechanism of Cu{sub 2}SnS{sub 3} involves the binary sulphides Cu{sub 2-x}S and SnS{sub 2} in the absence of the binary precursor phase Cu{sub 6}Sn{sub 5}. The presence of Cu{sub 6}Sn{sub 5} leads to a preferred formation of Cu{sub 2}SnS{sub 3} via the reaction educts Cu{sub 2-x}S and SnS{sub 2} in the presence of a SnS{sub 2}(Cu{sub 4}SnS{sub 6}) melt. The melt phase may be advantageous in crystallising the kesterite, leading to enhanced grain growth in the presence of a liquid phase.

  5. Ga N nano wires and nano tubes growth by chemical vapor deposition method at different NH{sub 3} flow rate

    Energy Technology Data Exchange (ETDEWEB)

    Li, P.; Liu, Y.; Meng, X. [Wuhan University, School of Physics and Technology, Key Laboratory of Artificial Micro and Nanostructures of Ministry of Education, Wuhan 430072 (China)

    2016-11-01

    Ga N nano wires and nano tubes have been successfully synthesized via the simple chemical vapor deposition method. NH{sub 3} flow rate was found to be a crucial factor in the synthesis of different type of Ga N which affects the shape and the diameter of generated Ga N nano structures. X-ray diffraction confirms that Ga N nano wires grown on Si(111) substrate under 900 degrees Celsius and with NH{sub 3} flow rate of 50 sc cm presents the preferred orientation growth in the (002) direction. It is beneficial to the growth of nano structure through catalyst annealing. Transmission electron microscopy and scanning electron microscopy were used to measure the size and structures of the samples. (Author)

  6. Cu{sub 2}ZnSnS{sub 4} thin films grown by flash evaporation and subsequent annealing in Ar atmosphere

    Energy Technology Data Exchange (ETDEWEB)

    Caballero, R., E-mail: raquel.caballero@uam.es [Universidad Autónoma de Madrid, Departamento de Física Aplicada, M12, C/Francisco Tomás y Valiente 7, E-28049 Madrid (Spain); Izquierdo-Roca, V. [IREC, Catalonia Institute for Energy Research, C. Jardins de les Dones de Negre 1, Sant Adriá del Besòs, E-08930 Barcelona (Spain); Merino, J.M.; Friedrich, E.J. [Universidad Autónoma de Madrid, Departamento de Física Aplicada, M12, C/Francisco Tomás y Valiente 7, E-28049 Madrid (Spain); Climent-Font, A. [Universidad Autónoma de Madrid, Departamento de Física Aplicada, M12, C/Francisco Tomás y Valiente 7, E-28049 Madrid (Spain); CMAM, Universidad Autónoma de Madrid, C/Faraday 3, E-28049, Madrid (Spain); Saucedo, E. [IREC, Catalonia Institute for Energy Research, C. Jardins de les Dones de Negre 1, Sant Adriá del Besòs, E-08930 Barcelona (Spain); Pérez-Rodríguez, A. [IREC, Catalonia Institute for Energy Research, C. Jardins de les Dones de Negre 1, Sant Adriá del Besòs, E-08930 Barcelona (Spain); IN" 2UB, Departament d' Electrònica, Universitat de Barcelona, C. Martí i Franquès 1, E-08028 Barcelona (Spain); León, M. [Universidad Autónoma de Madrid, Departamento de Física Aplicada, M12, C/Francisco Tomás y Valiente 7, E-28049 Madrid (Spain)

    2013-05-01

    A study of Cu{sub 2}ZnSnS{sub 4} thin films grown by flash evaporation and subsequently annealed in Ar atmosphere has been carried out. Prior to thin film deposition, Cu{sub 2}ZnSnS{sub 4} bulk compounds with stoichiometric and Zn-rich compositions were synthesized as evaporation sources. The characteristics of the bulk compounds and thin films were investigated by X-ray diffraction, Raman spectroscopy, scanning electron microscopy and elastic back scattering. Cu{sub 2}ZnSnS{sub 4} deposited films contain lower concentrations of Zn than the bulk compounds used as evaporation sources, which is related to a preferential Zn re-evaporation during the deposition process. The desired kesterite composition for solar cell applications was achieved by using a Zn-rich compound as the evaporation source plus a thermal treatment at 620 °C in Ar atmosphere. - Highlights: ► Cu{sub 2}ZnSnS{sub 4} (CZTS) thin films by flash evaporation + annealing in Ar atmosphere ► Difficulty of growing a single phase kesterite material ► X-ray diffraction and Raman spectroscopy to identify the different phases ► Importance of the starting film composition to get the desired CZTS material ► Annealing treatment to obtain the optimum material to be used for CZTS solar cells.

  7. Ternary CoS{sub 2}/MoS{sub 2}/RGO electrocatalyst with CoMoS phase for efficient hydrogen evolution

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Yan-Ru; Shang, Xiao [State Key Laboratory of Heavy Oil Processing, China University of Petroleum (East China), Qingdao 266580 (China); Gao, Wen-Kun [State Key Laboratory of Heavy Oil Processing, China University of Petroleum (East China), Qingdao 266580 (China); College of Science, China University of Petroleum (East China), Qingdao 266580 (China); Dong, Bin, E-mail: dongbin@upc.edu.cn [State Key Laboratory of Heavy Oil Processing, China University of Petroleum (East China), Qingdao 266580 (China); College of Science, China University of Petroleum (East China), Qingdao 266580 (China); Chi, Jing-Qi; Li, Xiao; Yan, Kai-Li; Chai, Yong-Ming [State Key Laboratory of Heavy Oil Processing, China University of Petroleum (East China), Qingdao 266580 (China); Liu, Yun-Qi, E-mail: liuyq@upc.edu.cn [State Key Laboratory of Heavy Oil Processing, China University of Petroleum (East China), Qingdao 266580 (China); Liu, Chen-Guang [State Key Laboratory of Heavy Oil Processing, China University of Petroleum (East China), Qingdao 266580 (China)

    2017-08-01

    Highlights: • Ternary CoS{sub 2}/MoS{sub 2}/RGO with CoMoS phase as electrocatalyst for HER was prepared. • CoMoS phase have the metallic nature and highly intrinsic activity for HER. • RGO support ensures good distribution of CoMoS phase and enhances the conductivity. • The introduction of CoMoS and RGO may be a novel strategy for efficient HER of MoS{sub 2}. - Abstract: CoMoS phase with metallic character plays crucial role on enhancing the activity of MoS{sub 2} electrocatalysts for hydrogen evolution reaction (HER). However, only Co atoms located in the edges of MoS{sub 2} can create CoMoS phase, so it is a challenge to obtain CoMoS phase with homogeneous distribution limited by the layered MoS{sub 2} and doping method of Co. Herein, we reported a simple one-pot hydrothermal method to prepare novel ternary CoS{sub 2}/MoS{sub 2}/RGO with CoMoS phase for HER using reduced graphene oxide (RGO) as support. XPS proves the formation of CoMoS phase, implying the enhanced activity for HER. RGO support ensures the well distribution of CoMoS phase and enhances the conductivity of CoS{sub 2}/MoS{sub 2}/RGO. Compared to CoS{sub 2}/RGO, MoS{sub 2}/RGO and CoS{sub 2}/MoS{sub 2}, the obtained CoS{sub 2}/MoS{sub 2}/RGO shows superior activity for HER with an onset overpotential of −80 mV (vs. RHE), small Tafel slope of 56 mV dec{sup −1}, high exchange current density of 11.4 μA cm{sup −2} and rigid electrochemical durability. The enhanced performances for HER may be ascribed to the formation of CoMoS phase with high activity and the existence of RGO support with good electrical conductivitys in ternary CoS{sub 2}/MoS{sub 2}/RGO. Therefore, the introduction of CoMoS phase and RGO into MoS{sub 2} could effectively enhance electrocatalytic properties for HER.

  8. Pressure effect on magnetic and transport properties of FeCr{sub 2}S{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Xie, Y.M. [State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002 (China); Tong, R. [Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031 (China); Yang, Z.R., E-mail: zryang@issp.ac.cn [Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031 (China)

    2016-10-15

    In this paper, the influence of chemical pressure caused by Se substituting and hydrostatic pressure on magnetic and transport properties of FeCr{sub 2}S{sub 4} have been investigated. In addition to a large irreversibility between zero-field-cooled (ZFC) and field-cooled (FC) magnetization under low magnetic field, FeCr{sub 2}S{sub 4} polycrystalline sample also shows a cusp-like anomaly around 70 K and a step-like transition around 9 K. With increasing Se content, ferrimagnetic transition temperature decreases, irreversibility between ZFC and FC magnetization increases. At the same time, both the step-like transition and the cusp-like anomaly in magnetization shift to a lower temperature and disappears gradually. All the above effects caused by Se substituting are in accord with the effects caused by applying hydrostatic pressure. Furthermore, we found magnetoresistance increases with increasing Se content, and attributed it to the stabilization of magnetic polarons. - Highlights: • Se doping makes the anomalies in magnetization shift toward lower temperatures. • Chemical pressure effects are in accord with hydrostatic pressure effects. • Magnetoresistance increases with increasing Se content.

  9. Fingerprints of field-induced Berezinskii–Kosterlitz–Thouless transition in quasi-two-dimensional S=1/2 Heisenberg magnets Cu(en)(H{sub 2}O){sub 2}SO{sub 4} and Cu(tn)Cl{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Baranová, Lucia [Civil Engineering Faculty, Department of Applied Mathematics, Technical University of Košice, Vysokoškolská 4 SK-042 00, Košice (Slovakia); Orendáčová, Alžbeta, E-mail: alzbeta.orendacova@upjs.sk [Center of Low Temperature Physics, Faculty of Science, P. J. Šafárik University, Park Angelinum 9 SK-041 54, Košice (Slovakia); Čižmár, Erik [Center of Low Temperature Physics, Faculty of Science, P. J. Šafárik University, Park Angelinum 9 SK-041 54, Košice (Slovakia); Tarasenko, Róbert; Tkáč, Vladimír [Center of Low Temperature Physics, Faculty of Science, P. J. Šafárik University, Park Angelinum 9 SK-041 54, Košice (Slovakia); Charles University, Faculty of Mathematics and Physics, Ke Karlovu 5 12116, Prague (Czech Republic); Orendáč, Martin; Feher, Alexander [Center of Low Temperature Physics, Faculty of Science, P. J. Šafárik University, Park Angelinum 9 SK-041 54, Košice (Slovakia)

    2016-04-15

    Organo-metallic compounds Cu(en)(H{sub 2}O){sub 2}SO{sub 4} (en=C{sub 2}H{sub 8}N{sub 2}) and Cu(tn)Cl{sub 2} (tn=C{sub 3}H{sub 10}N{sub 2}) representing S=1/2 quasi-two-dimensional Heisenberg antiferromagnets with an effective intra-layer exchange coupling J/k{sub B}≈3 K, have been examined by specific heat measurements at temperatures down to nominally 50 mK and magnetic fields up to 14 T. A comparative analysis of magnetic specific heat in zero magnetic field revealed nearly identical contribution of short-range magnetic correlations and significant differences were observed at lowest temperatures. A phase transition to long-range order was observed in Cu(en)(H{sub 2}O){sub 2}SO{sub 4} at T{sub C}=0.9 K while hidden in Cu(tn)Cl{sub 2}. A response of both compounds to the application of magnetic field has rather universal features characteristic for a field-induced Berezinskii–Kosterlitz–Thouless transition theoretically predicted for ideal two-dimensional magnets. - Highlights: • Magnetic specific heat of Cu(en)(H{sub 2}O){sub 2}SO{sub 4} (1) and Cu(tn)Cl{sub 2} (2) was analysed. • In zero magnetic field, (1) and (2) behave as quasi-two-dimensional magnets. • We observed universal thermodynamic response of (1) and (2) to applied field. • Features of field-induced Berezinskii–Kosterlitz–Thouless transition were detected.

  10. Hydrated aluminophosphate (AlPO/sub 4/. 1. 5H/sub 2/O) with PO/sub 4/, AlO/sub 4/ and AlO/sub 4/(H/sub 2/O)/sub 2/ groups and encapsulated water

    Energy Technology Data Exchange (ETDEWEB)

    Pluth, J.J.; Smith, J.V.

    1986-09-15

    Aluminium phosphate hydrate, AlPO/sub 4/ /sub ./ 1.5H/sub 2/O, M/sub r/=148.98, orthorhombic, Pbca, a=19.3525(13), b=9.7272(7), c=9.7621(8) A, V=1837.7(1) A/sup 3/, Z=16, D/sub x/=2.15 g cm/sup -3/, lambda(CuK..cap alpha..)=1.5418 A, ..mu..=68.2 cm/sup -1/, F(000)=1200, Tproportional to 295 K, R=0.033 for 1530 diffractions. A 4-connected framework contains PO/sub 4/ tetrahedra interposed between AlO/sub 4/ tetrahedra and AlO/sub 4/(H/sub 2/O)/sub 2/ octahedra at the nodes of cross-linked alternate 6/sup 3/ and 4.8/sup 2/ nets. A two-dimensional channel system, limited by 8-rings, lies between adjacent 6/sup 3/ nets. One H/sub 2/O of each octahedron lies in a 6-ring, and the other forms a continuous chain with a third H/sub 2/O which is held in place only by hydrogen bonds.

  11. 2D CFT blocks for the 4D class S{sub k} theories

    Energy Technology Data Exchange (ETDEWEB)

    Mitev, Vladimir [Mainz Univ. (Germany). Inst. fuer Physik; Pomoni, Elli [DESY, Hamburg (Germany). Theory Group

    2017-03-15

    This is the first in a series of papers on the search for the 2D CFT description of a large class of 4D N=1 gauge theories. Here, we identify the 2D CFT symmetry algebra and its representations, namely the conformal blocks of the Virasoro/W-algebra, that underlie the 2D theory and reproduce the Seiberg-Witten curves of the N=1 gauge theories. We find that the blocks corresponding to the SU(N) S{sub k} gauge theories involve fields in certain non-unitary representations of the W{sub kN} algebra. These conformal blocks give a prediction for the instanton partition functions of the 4D N=1 SCFTs of class S{sub k}.

  12. Alkali/TX[sub 2] catalysts for CO/H[sub 2] conversion to C[sub 1]-C[sub 4] alcohols

    Energy Technology Data Exchange (ETDEWEB)

    Klier, K.; Herman, R.G.; Richards-Babb, M.; Bastian, R.; Kieke, M.

    1993-03-01

    The objective of this research is to determine the patterns of variations of catalyst activity and selectivity for the synthesis of alcohols from H[sub 2]/CO synthesis gas. Since the source of carbon can be coal-derived synthesis gas, this research makes a contribution to the technology for high quality clean transportation fuels and for basic chemicals from coal. Catalysts prepared were principally based on MoS[sub 2], RuS[sub 2], TaS[sub 2], and NbS[sub 2]. Catalytic testing of these materials was carried out both before and after surface doping with Cs. In alcohol synthesis activation of hydrogen by the catalyst surface is essential. Knowledge of transition metal disulfide surface properties is important before the mechanism of hydrogen dissociation can be addressed. The electronic structures of MoS[sub 2], RuS[sub 2], and NbS[sub 2] were studied both theoretically and experimentally. Experimental valence bands were obtained by high resolution electron spectroscopy for chemical analysis (HR-ESCA, also referred to as x-ray photoelectron spectroscopy) and theoretical valence bands were calculated using solid state extended Hueckel theory. Comparison of two-dimensional (2-D) MoS[sub 2] theoretical valence bands with the experimental HR-ESCA valence bands of polycrystalline MoS[sub 2] led to parametrization of the S 3s, S 3p, and Mo 4d atomic ionization potentials and Slater-type coefficients and exponents. The S 3s and S 3p parameters obtained for MoS[sub 2] were used to obtain the NbS[sub 2] and RuS[sub 2] theoretical valence bands.

  13. Syntheses of 4-aminobutanoic acid-2,2-/sup 2/H/sub 2/ and -4,4-/sup 2/H/sub 2/ and progabide-2,2-/sup 2/H/sub 2/ and -4,4-/sup 2/H/sub 2/

    Energy Technology Data Exchange (ETDEWEB)

    Davis, B.

    1987-10-01

    4-Aminobutanoic acid-2,2-/sup 2/H/sub 2/ and -4,4-/sup 2/H/sub 2/ were synthesized in high yield with high deuterium incorporation, and then converted into the corresponding deuterium-labelled anti-convulsant drug, progabide, by means of a transimination reaction.

  14. One-step preparation and photocatalytic performance of vanadium doped TiO{sub 2} coatings

    Energy Technology Data Exchange (ETDEWEB)

    Vasilić, R., E-mail: rastko.vasilic@ff.bg.ac.rs [University of Belgrade, Faculty of Physics, Studentski trg 12-16, 11000 Belgrade (Serbia); Stojadinović, S. [University of Belgrade, Faculty of Physics, Studentski trg 12-16, 11000 Belgrade (Serbia); Radić, N. [University of Belgrade, Institute of Chemistry, Technology and Metallurgy, Department of Catalysis and Chemical Engineering, Njegoševa 12, 11000 Belgrade (Serbia); Stefanov, P. [Institute of General and Inorganic Chemistry, Bulgarian Academy of Sciences, Acad. G. Bonchev Str., Block 11, Sofia 1113 (Bulgaria); Dohčević-Mitrović, Z. [University of Belgrade, Institute of Physics, Pregrevica 118, 11080 Belgrade (Serbia); Grbić, B. [University of Belgrade, Institute of Chemistry, Technology and Metallurgy, Department of Catalysis and Chemical Engineering, Njegoševa 12, 11000 Belgrade (Serbia)

    2015-02-01

    In this paper, we have investigated one-step preparation of vanadium doped TiO{sub 2} coatings formed by plasma electrolytic oxidation (PEO) of titanium in electrolyte containing 10 g/L Na{sub 3}PO{sub 4}·12H{sub 2}O + 0.5 g/L NH{sub 4}VO{sub 3}. The morphology, phase structure, and elemental composition of the formed coatings were characterized by atomic force microscopy (AFM), x-ray diffraction (XRD), and x-ray photoelectron spectroscopy (XPS) techniques. Ultraviolet–visible diffuse reflectance spectroscopy (UV–Vis DRS) was employed to evaluate the band gap energy of obtained coatings. Vanadium doped TiO{sub 2} coatings are partly crystallized and mainly composed of anatase phase TiO{sub 2}, with up to about 2 wt% of vanadium present in the surface layer of the oxide. The valence band photoelectron spectra and UV–Vis DRS showed that vanadium doped TiO{sub 2} coatings exhibit notable red shift with respect to the pure TiO{sub 2} coatings. The photocatalytic activity was evaluated by monitoring the degradation of methyl orange under simulated sunlight conditions. Photocatalytic activity of vanadium doped TiO{sub 2} coatings increases with PEO time. Prolonged PEO times result in higher roughness of obtained coatings, thus increasing surface area available for methyl orange degradation. Vanadium doped TiO{sub 2} coatings obtained after 180 s of PEO time exhibit the best photocatalytic activity and about 67% of methyl orange is degraded after 12 h of irradiation under simulated sunlight. - Highlights: • One-step preparation of V-doped TiO{sub 2} coatings in 10 g/L Na{sub 3}PO{sub 4}·12H{sub 2}O + 0.5 g/L NH{sub 4}VO{sub 3}. • Properties of obtained coatings strongly depend on microdischarge characteristics. • Band gap of V-doped TiO{sub 2} coatings is shifted towards red side of the spectrum. • V-doped TiO{sub 2} coatings have better photocatalytic activity than pure TiO{sub 2}. • After 12 h of simulated sunlight irradiation, 67% of

  15. Chemically deposited In{sub 2}S{sub 3}-Ag{sub 2}S layers to obtain AgInS{sub 2} thin films by thermal annealing

    Energy Technology Data Exchange (ETDEWEB)

    Lugo, S. [Universidad Autonoma de Nuevo Leon, UANL, Fac. de Ciencias Quimicas, Av. Universidad S/N Ciudad Universitaria San Nicolas de Los Garza Nuevo Leon, C.P. 66451 (Mexico); Pena, Y., E-mail: yolapm@gmail.com [Universidad Autonoma de Nuevo Leon, UANL, Fac. de Ciencias Quimicas, Av. Universidad S/N Ciudad Universitaria San Nicolas de Los Garza Nuevo Leon, C.P. 66451 (Mexico); Calixto-Rodriguez, M. [Centro de Investigacion en Energia-Universidad Nacional Autonoma de Mexico, 62580, Temixco, Morelos (Mexico); Lopez-Mata, C. [Instituto Tecnologico de Chetumal, Av. Insurgentes No. 330, C.P. 77013, Col. David Gustavo Gtz., Chetumal, Quintana Roo (Mexico); Ramon, M.L. [Centro de Investigacion en Energia-Universidad Nacional Autonoma de Mexico, 62580, Temixco, Morelos (Mexico); Gomez, I.; Acosta, A. [Universidad Autonoma de Nuevo Leon, UANL, Fac. de Ciencias Quimicas, Av. Universidad S/N Ciudad Universitaria San Nicolas de Los Garza Nuevo Leon, C.P. 66451 (Mexico)

    2012-12-15

    Highlights: Black-Right-Pointing-Pointer We obtained polycrystalline silver indium sulfide thin films through the annealing of chemically deposited In{sub 2}S{sub 3}-Ag{sub 2}S films. Black-Right-Pointing-Pointer According to XRD chalcopyrite structure of AgInS{sub 2} was obtained. Black-Right-Pointing-Pointer AgInS{sub 2} thin film has a band gap of 1.86 eV and a conductivity value of 1.2 Multiplication-Sign 10{sup -3} ({Omega} cm){sup -1}. - Abstract: AgInS{sub 2} thin films were obtained by the annealing of chemical bath deposited In{sub 2}S{sub 3}-Ag{sub 2}S layers at 400 Degree-Sign C in N{sub 2} for 1 h. According to the XRD and EDX results the chalcopyrite structure of AgInS{sub 2} has been obtained. These films have an optical band gap, E{sub g}, of 1.86 eV and an electrical conductivity value of 1.2 Multiplication-Sign 10{sup -3} ({Omega} cm){sup -1}.

  16. Tuning of the acid–base properties of primary Me{sub 2}O{sub 3} (Me = Al, Ga, In) and binary (ZrO{sub 2}–Me{sub 2}O{sub 3}) (Me = B, Al, Ga, In) oxides by adding WO{sub 3}: A calorimetric study

    Energy Technology Data Exchange (ETDEWEB)

    Kourieh, Reem; Bennici, Simona; Auroux, Aline, E-mail: aline.auroux@ircelyon.univ-lyon1.fr

    2013-09-10

    Highlights: • Preparation of WO{sub 3}/Me{sub 2}O{sub 3} and WO{sub 3}/(ZrO{sub 2}–Me{sub 2}O{sub 3}) catalysts (Me{sub 2}O{sub 3} = group III oxides). • Acid–base properties were estimated by adsorption microcalorimetry of NH{sub 3} and SO{sub 2}. • The tuning of acid–base properties of amphoteric oxides was achieved by adding WO{sub 3}. • Pyridine adsorption showed that acidity is due to the presence of Lewis acid sites. - Abstract: In this work two series of samples were prepared by impregnation of Me (Me = Al, Ga, In) hydroxides and Zr–Me (Me = B, Al, Ga, In) mixed hydroxides with an ammonium metatungstate hydrate solution followed by calcination at 400 °C. The obtained WO{sub 3}/Me{sub 2}O{sub 3} and WO{sub 3}/(ZrO{sub 2}–Me{sub 2}O{sub 3}) samples have been characterized in terms of their structural, textural, and surface properties, including the acid features, by a variety of techniques (BET, XRD, TG) and microcalorimetry. The acid–base properties were estimated by the adsorption of NH{sub 3} and SO{sub 2} as probe molecules, respectively. The prepared mixed oxide samples showed very different properties in terms of surface area and X-ray diffractograms. All obtained samples showed a specific acidic–basic character influenced by the relative amounts of each oxide, the most acidic samples being WO{sub 3}/ZrO{sub 2} and WO{sub 3}/Al{sub 2}O{sub 3} and WO{sub 3}/(Al{sub 2}O{sub 3}–ZrO{sub 2})

  17. Alkali/TX sub 2 catalysts for CO/H sub 2 conversion to C sub 1 -C sub 4 alcohols

    Energy Technology Data Exchange (ETDEWEB)

    Klier, K.; Herman, R. G.; Bastian, R.

    1990-01-01

    The objective of this research is to investigate and develop novel catalysts for the conversion of coal-derived synthesis gas into C{sub 1}-C{sub 4} alcohols by a highly selective process. Therefore, the variations of catalyst activity and selectivity for the synthesis of alcohols from H{sub 2}/CO {le}1 synthesis gas for a series of A/TX{sub 2} compounds, where A is a surface alkali dopant, T is a transition metal, and X ia a S, Se, or Te, will be determined. This quarter, a fresh batch of MoS{sub 2} was synthesized, and new Cs/MoS{sub 2} catalysts were prepared by alkali doping and were tested to demonstrate that the preparation and testing procedures were reproducible by different personnel. Preparations of RuS{sub 2} and Cs/RuS{sub 2} catalysts were initiated, and the preparations and testing of these catalysts will be described in the next quarterly report. 2 refs., 1 fig., 1 tab.

  18. Structural Studies of NH4-exchanged Natrolites at Ambient Conditions and High Temperature

    Energy Technology Data Exchange (ETDEWEB)

    Y Lee; D Seoung; Y Jang; J Bai; Y Lee

    2011-12-31

    We report here for the first time that fully and partially NH{sub 4}-exchanged natrolites can be prepared in hydrated states using the solution exchange method with potassium-natrolite. The structural models of the as-prepared hydrated phases and their dehydrated forms at elevated temperature were refined in space group Fdd2 using in situ synchrotron X-ray powder diffraction data and Rietveld methods. The unit-cell volumes of the hydrated NH{sub 4}-exchanged natrolites at ambient conditions, (NH{sub 4}){sub 16(2)}Al{sub 16}Si{sub 24}O{sub 80}{center_dot}14.1(9)H{sub 2}O and (NH{sub 4}){sub 5.1(1)}K{sub 10.9(1)}Al{sub 16}Si{sub 24}O{sub 80}{center_dot}15.7(3)H{sub 2}O, are found to be larger than that the original sodium-natrolite by ca. 15.6% and 12.8%, respectively. Upon temperature increase, the fully NH{sub 4}-exchanged natrolite undergoes dehydration at ca. 150 C with ca. 16.4% contraction in the unit-cell volume. The dehydrated phase of the fully NH{sub 4}-exchanged natrolite exhibits marginal volume expansion up to 425 C and then becomes amorphized during temperature decrease and exposure to atmospheric condition. In the case of the partially NH{sub 4}-exchanged natrolite, the dehydration starts from ca. 175 C with {approx}15.1% volume contraction and leads to a partial phase separation to show a phase related to the dehydrated K-natrolite. The degree of the phase separation decreases with temperature increase up to 475 C, concomitant to the gradual volume contraction occurring in the partially NH{sub 4}-exchanged natrolite in the dehydrared state. Upon temperature decrease and exposure to atmospheric condition, only the dehydrated K-natrolite is recovered as a crystalline phase from the partially NH{sub 4}-exchanged natrolite. In the hydrated model of the fully NH{sub 4}-exchanged natrolite, the ammonium cations and water molecules are statistically distributed along the elliptical channels, similar to the disordered pattern observed in natrolites exchanged

  19. An effective method for the preparation of high temperature stable anatase TiO{sub 2} photocatalysts

    Energy Technology Data Exchange (ETDEWEB)

    Fagan, Rachel; Synnott, Damian W.; McCormack, Declan E. [Centre for Research in Engineering Surface Technology (CREST), FOCAS Institute, Dublin Institute of Technology, Kevin St., Dublin 8 (Ireland); School of Chemical and Pharmaceutical Sciences, Dublin Institute of Technology, Kevin St., Dublin 8 (Ireland); Pillai, Suresh C., E-mail: pillai.suresh@itsligo.ie [Nanotechnology Research Group, Department of Environmental Sciences, Institute of Technology Sligo (Ireland); Centre for Precision Engineering, Materials and Manufacturing Research (PEM), Institute of Technology Sligo, Sligo (Ireland)

    2016-05-15

    Highlights: • A rapid preparation method for the N, F codoped TiO{sub 2} is reported. • Anatase stability was achieved by using N, F doping and a microwave process. • High temperature stable anatase up to 1200 °C is reported. • Production of ammonium oxofluorotitanates (NH{sub 4}TiOF{sub 3}) intermediate is reported. - Abstract: An efficient, rapid and straightforward method for the preparation of nitrogen and fluorine (N, F) codoped high temperature stable anatase using a microwave pre-treatment is reported. Using a single source, ammonium fluoride (NH{sub 4}F) for both nitrogen and fluorine, effective doping of the precursor titanium isopropoxide (TTIP) was possible. These samples were characterised for their structural and optical properties using X-ray diffraction (XRD), Fourier Transform IR (FTIR), Raman spectroscopy and UV–vis spectroscopy. In terms of the anatase to rutile transition enhancement using a novel microwave assisted technique, the sample prepared in a composition of 1:8 TiO{sub 2}: NH{sub 4}F at 1200 °C was seen to be most effective, having stable anatase present at 57.1% compared to undoped TiO{sub 2} being 100% rutile from 900 °C. This method involves the production of ammonium oxofluorotitanates (NH{sub 4}TiOF{sub 3}) at low temperatures. The inclusion of these intermediates greatly reduces the particle size growth and delays the anatase to rutile transition. The photocatalytic activity of these materials was studied by analysing the degradation of an organic dye, rhodamine 6G as a model system and the rate constant was calculated by pseudo-first-order kinetics. These results showed that the doped sample (0.0225 min{sup −1}) was three times more active than the undoped sample (0.0076 min{sup −1}) and over seven times faster than the commercial TiO{sub 2} photocatalyst standard Degussa P-25 calcined at 1200 °C (0.0030 min{sup −1}). The formation of intermediate compounds, oxofluorotitanates, was identified as the major

  20. The valence state of uranium in K{sub 6}Cu{sub 12}U{sub 2}S{sub 15}

    Energy Technology Data Exchange (ETDEWEB)

    Schilder, H; Speldrich, M; Lueken, H; Sutorik, A C; Kanatzidis, M G

    2004-07-14

    The paramagnetic behaviour of K{sub 6}Cu{sub 12}U{sub 2}S{sub 15} has been analysed, regarding copper as diamagnetic (Cu{sup +}), sulfur as mixed-valent S{sup 2-}/S{sup -} with magnetically silent delocalized S{sup -} holes in the valence band, and the actinide as either U{sup 5+}[5f{sup 1}] or U{sup 4+}[5f{sup 2}] in trigonally distorted octahedral surrounding (pseudosymmetry 3-bar) of sulfur. Fitting procedures have been carried out, accounting for spin-orbit coupling, ligand-field potential (parameters B{sup k}{sub q}), interelectronic repulsion (for U{sup 4+}[5f{sup 2}]), cooperative magnetic effects (molecular field parameter {lambda}), and applied magnetic field. Keeping the ratios B{sup 4}{sub 3}/B{sup 4}{sub 0}, B{sup 6}{sub 3}/B{sup 6}{sub 0}, B{sup 6}{sub 6}/B{sup 6}{sub 0} on their point charge electrostatic values with respect to the sulfur ligands, the three axial parameters B{sup k}{sub 0} (k=2,4,6) and {lambda} were refined. Agreement between measured and calculated susceptibility data was obtained for U{sup 5+} with B{sup k}{sub 0} values expected for octahedral surrounding and {lambda}<0 speaking for antiferromagnetic interactions. The U{sup 4+} model does yield a fit of comparable quality, but gives B{sup k}{sub 0} values that are unreasonable with respect to sign and magnitude. To conclude, on the basis of the magnetic properties the title compound is a 5f{sup 1} system corresponding to the elements formal charges (K{sup +}){sub 6}(Cu{sup +}){sub 12}(U{sup 5+}){sub 2}(S{sup 2-}){sub 13}(S{sup -}){sub 2}.

  1. Hydrothermal synthesis and crystal structures of Na{sub 2}Be{sub 3}(SeO{sub 3}){sub 4}.H{sub 2}O and Cs{sub 2}[Mg(H{sub 2}O){sub 6}]{sub 3}(SeO{sub 3}){sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Shen, Chen; Mei, Dajiang; Sun, Chuanling; Liu, Yunsheng; Wu, Yuandong [College of Chemistry and Chemical Engineering, Shanghai University of Engineering Science (China)

    2017-09-04

    The selenites, Na{sub 2}Be{sub 3}(SeO{sub 3}){sub 4}.H{sub 2}O and Cs{sub 2}[Mg(H{sub 2}O){sub 6}]{sub 3}(SeO{sub 3}){sub 4}, were synthesized under hydrothermal conditions. The crystal structures of Na{sub 2}Be{sub 3}(SeO{sub 3}){sub 4}.H{sub 2}O and Cs{sub 2}[Mg(H{sub 2}O){sub 6}]{sub 3}(SeO{sub 3}){sub 4} were determined by single-crystal X-ray diffractions. Na{sub 2}Be{sub 3}(SeO{sub 3}){sub 4}.H{sub 2}O crystallizes in the triclinic space group P1 (no. 2) with unit cell parameters a = 4.8493(9), b = 12.013(2), c = 12.077(2) Aa, and Z = 2, whereas Cs{sub 2}[Mg(H{sub 2}O){sub 6}]{sub 3}(SeO{sub 3}){sub 4} crystallizes in the monoclinic space group C2/m (no. 12) with lattice cell parameters a = 12.596(6), b = 7.297(4), c = 16.914(8) Aa, and Z = 2. Na{sub 2}Be{sub 3}(SeO{sub 3}){sub 4}.H{sub 2}O features a three-dimensional open framework structure formed by BeO{sub 4} tetrahedra and SeO{sub 3} trigonal pyramids. Na cations and H{sub 2}O molecules are located in different tunnels. Cs{sub 2}[Mg(H{sub 2}O){sub 6}]{sub 3}(SeO{sub 3}){sub 4} has a structure composed of isolated [Mg(H{sub 2}O){sub 6}] octahedra and SeO{sub 3} trigonal pyramids interacted by hydrogen bonds, and Cs cations are resided in-between. Both compounds were characterized by thermogravimetric analysis and FT-IR spectroscopy. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  2. Specific features of NH{sub 3} and plasma-assisted MBE in the fabrication of III-N HEMT heterostructures

    Energy Technology Data Exchange (ETDEWEB)

    Alexeev, A. N. [NTO ZAO (Russian Federation); Krasovitsky, D. M. [Svetlana-Rost ZAO (Russian Federation); Petrov, S. I., E-mail: petrov@semiteq.ru [NTO ZAO (Russian Federation); Chaly, V. P.; Mamaev, V. V. [Svetlana-Rost ZAO (Russian Federation); Sidorov, V. G. [St. Petersburg State Polytechnic University (Russian Federation)

    2015-01-15

    The specific features of how nitride HEMT heterostructures are produced by NH{sub 3} and plasma-assisted (PA) molecular-beam epitaxy (MBE) are considered. It is shown that the use of high-temperature AlN/AlGaN buffer layers grown with ammonia at extremely high temperatures (up to 1150°C) can drastically improve the structural perfection of the active GaN layers and reduce the dislocation density in these layers to values of 9 × 10{sup 8}−1 × 10{sup 9} cm{sup −2}. The use of buffer layers of this kind makes it possible to obtain high-quality GaN/AlGaN heterostructures by both methods. At the same time, in contrast to ammonia MBE which is difficult to apply at T < 500°C (because of the low efficiency of ammonia decomposition), PA MBE is rather effective at low temperatures, e.g., for the growth of InAlN layers lattice-matched with GaN. The results obtained in the MBE growth of AlN/AlGaN/GaN/InAlN heterostructures by both PA-MBE and NH{sub 3}-MBE with an extremely high ammonia flux are demonstrated.

  3. High-Temperature Corrosion of T92 Steel in N{sub 2}/H{sub 2}O/H{sub 2}S-Mixed Gas

    Energy Technology Data Exchange (ETDEWEB)

    Shi, Yuke; Kim, Min Jung; Park, Soon Yong; Abro, M. Ali; Yadav, Poonam; Lee, Dong Bok [Sungkyunkwan University, Suwon (Korea, Republic of)

    2016-06-15

    The ASTM T92 steel was corroded at 600 ℃ and 800 ℃ at 1 atm of N{sub 2}/3.1%H{sub 2}O/2.42%H{sub 2}S-mixed gas. The formed scales were thick and fragile. They consisted primarily of the outer FeS scale and the inner (FeS, FeCr{sub 2}S{sub 4})-mixed scale containing a small amount of the Cr{sub 2}O{sub 3} scale. This indicated that corrosion occurred mainly via sulfidation rather than oxidation due to the H{sub 2}S gas. Since FeS was present throughout the whole scale, T92 steel was non-protective, displaying high corrosion rates.

  4. The growth of nanostructured Cu{sub 2}ZnSnS{sub 4} films by pulsed laser deposition

    Energy Technology Data Exchange (ETDEWEB)

    Che Sulaiman, Nurul Suhada; Nee, Chen Hon [Faculty of Engineering, Multimedia University, 63100 Cyberjaya, Selangor (Malaysia); Yap, Seong Ling [Department of Physics, University of Malaya, 50603 Kuala Lumpur (Malaysia); Lee, Yen Sian [UM Power Energy Dedicated Advanced Centre (UMPEDAC), University of Malaya, 50603 Kuala Lumpur (Malaysia); Tou, Teck Yong [Faculty of Engineering, Multimedia University, 63100 Cyberjaya, Selangor (Malaysia); Yap, Seong Shan, E-mail: seongshan@gmail.com [UM Power Energy Dedicated Advanced Centre (UMPEDAC), University of Malaya, 50603 Kuala Lumpur (Malaysia)

    2015-11-01

    Highlights: • Nanostructured CZTS films were grown at room temperature by using 355 nm laser. • CZTS films with E{sub g} of 1.9 eV have been obtained at 2 J cm{sup −2} at room temperature. • At high fluence, Cu/Sn rich droplets affected the overall quality of the films. • Improved crystallinity and E{sub g} of 1.5 eV was obtained at substrate temperature as low as 100 °C. - Abstract: In this work, we investigated on the growth of Cu{sub 2}ZnSnS{sub 4} films by using pulsed Nd:YAG laser (355 nm) ablation of a quaternary Cu{sub 2}ZnSnS{sub 4} target. Depositions were performed at laser fluence from 0.5 to 4 J cm{sup −2}. The films were grown at substrate temperature from 27 °C to 300 °C onto glass and silicon substrates. The dependence of the film morphology, composition, and optical properties are studied and discussed with respect to laser fluence and substrate temperature. Composition analysis from energy dispersive X-ray spectral results show that CZTS films with composition near stoichiometric were obtained at an optimized fluence at 2 J cm{sup −2} by 355 nm laser where the absorption coefficient is >10{sup 4} cm{sup −1}, and optical band gap from a Tauc plot was ∼1.9 eV. At high fluence, Cu and Sn rich droplets were detected which affect the overall quality of the films. The presence of the droplets was associated to the high degree of preferential and subsurface melting on the target during high fluence laser ablation. Crystallinity and optical band gap (1.5 eV) were improved when deposition was performed at substrate temperature of 100 °C.

  5. Hydrates of the alkali trioxidomonosulfidomolybdates and -tungstates. K{sub 2}[(Mo/W)O{sub 3}S] . 1.5 H{sub 2}O and (Rb/Cs){sub 2}[(Mo/W)O{sub 3}S] . H{sub 2}O

    Energy Technology Data Exchange (ETDEWEB)

    Lehner, Anna J.; Braitsch, Milan; Roehr, Caroline [Freiburg Univ. (Germany). Inst. fuer Anorganische und Analytische Chemie

    2012-11-01

    The trioxidomonosulfidomolybdate and -tungstate anions [(Mo/W)O{sub 3}S]{sup 2-} are the first products formed when passing H{sub 2}S gas through a solution of the oxidometalates. Their potassium, rubidium and cesium salt hydrates form as crystalline precipitates from these solutions depending on pH, the polarity of the solvent, educt concentrations and temperature. The structures of the sesqui- (K) and mono- (Rb, Cs) hydrates have been determined by means of X-ray single crystal diffraction data. The potassium sesquihydrates K{sub 2}[(Mo/W)O{sub 3}S] . 1.5 H{sub 2}O are isotypic and crystallize with a new structure type (monoclinic, space group C2/c, M = Mo/W: a = 987.0(2)/993.13(11), b = 831.75(14)/831.10(11), c = 1868.9(4)/1865.2(2) pm, {beta} = 99.34(2)/99.153(8) , R1 = 0.0352/0.0390). In the crystal structure the [(Mo/W)O{sub 3}S]{sup 2-} anions are connected via hydrogen bonds to form columns along the c direction. Channels containing only water molecules run along the [101] direction. The dehydration process proceeds in a topotactic reaction between 60 to 95 C and yields crystals of the anhydrous salts K{sub 2}[(Mo/W)O{sub 3}S]. The two different K+ cations exhibit a 5 + 3 and 5 + 2 O/S coordination. The heavier alkali metal cations form the four monohydrates (Rb/Cs){sub 2}[(Mo/W)O{sub 3}S] . H{sub 2}O (trigonal rhombohedral, space group R anti 3m) with lattice parameters for the Rb/Cs molybdates of a = 621.17(6)/624.62(10), c = 3377.9(4)/3388.6(8) pm (R1 = 0.0505/0.0734) and the tungstates of a = 642.80(3)/643.3(4), c = 3532.8(3)/3566(4) pm (R1 = 0.0348/0.0660). In the structures the 3m symmetrical tetrahedra are arranged to form double layers in such a way, that the O{sub 3} bases of the tetrahedra are pointing towards each other in a staggered conformation. These double layers are stacked in the c direction in a rhombohedral sequence. In these hydrates, there are no distinct hydrogen bonds. Instead, partially disordered pairs of H{sub 2}O molecules are

  6. Integrated dry NO{sub x}/SO{sub 2} emissions control system performance summary

    Energy Technology Data Exchange (ETDEWEB)

    Hunt, T. [Public Service Company of Colorado, Denver, CO (United States); Muzio, L.J.; Smith, R. [Fossil Energy Research Corp., Laguna Hills, CA (United States); Jones, D. [NOELL, Inc., Long Beach, CA (United States); Hebb, J.L. [Dept. of Energy, Pittsburgh, PA (United States); Stallings, J. [Electric Power Research Inst., Palo Alto, CA (United States)

    1997-12-31

    The Integrated Dry NO{sub x}/SO{sub 2} Emissions Control System was installed at Public Service Company of Colorado`s Arapahoe 4 generating station in 1992 in cooperation with the US Department of Energy (DOE) and the Electric Power Research Institute (EPRI). This full-scale 100 MWe demonstration combines low-NO{sub x} burners, overfire, air, and selective non-catalytic reduction (SNCR) for NO{sub x} control and dry sorbent injection (DSI) with or without humidification for SO{sub 2} control. Operation and testing of the Integrated Dry NO{sub x}/SO{sub 2} Emissions Control System began in August 1992 and will continue through 1996. Results of the NO{sub x} control technologies show that the original system goal of 70% NO{sub x} removal has been easily met and the combustion and SNCR systems can achieve NO{sub x} removals of up to 80% at full load. Duct injection of commercial calcium hydroxide has achieved a maximum SO{sub 2} removal of nearly 40% while humidifying the flue gas to a 20 F approach to saturation. Sodium-based dry sorbent injection has provided SO{sub 2} removal of over 70% without the occurrence of a visible NO{sub 2} plume. Recent test work has improved SNCR performance at low loads and has demonstrated that combined dry sodium injection and SNCR yields both lower NO{sub 2} levels and NH{sub 3} slip than either technology alone.

  7. Magnetic heat transport in Sr{sub 2}IrO{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Steckel, Frank [Leibniz Institute for Solid State and Materials Research, IFW Dresden (Germany); Takagi, Hidenori [Max-Planck-Institute for Solid State Research, Stuttgart (Germany); Buechner, Bernd; Hess, Christian [Leibniz Institute for Solid State and Materials Research, IFW Dresden (Germany); Center for Transport and Devices, TU Dresden (Germany)

    2015-07-01

    The layered perovskite Sr{sub 2}IrO{sub 4} is a 5d transition metal oxide with an enhanced spin-orbit coupling leading to a Mott insulating ground state with J{sub eff}=(1)/(2). It exhibits canted antiferromagnetism below T{sub N}=240 K with an antiferromagnetic coupling constant of about J=0.1 eV. Thermal conductivity measurements along the ab plane of a Sr{sub 2}IrO{sub 4} single crystal provide evidence for a contribution of magnons (below T{sub N}) to the thermal conductivity, similar to that of the isostructural 2D S=(1)/(2) Heisenberg antiferromagnet La{sub 2}CuO{sub 4}, where a significant magnonic contribution to the heat transport is known.

  8. Facile synthesis of CNTs/CaIn{sub 2}S{sub 4} composites with enhanced visible-light photocatalytic performance

    Energy Technology Data Exchange (ETDEWEB)

    Xia, Yang; Li, Qin, E-mail: liqin0518@mail.scuec.edu.cn; Wu, Xiaofeng; Lv, Kangle; Tang, Dingguo; Li, Mei, E-mail: limei@mail.scuec.edu.cn

    2017-01-01

    Highlights: • CNTs/CaIn{sub 2}S{sub 4} (CIS) composites were prepared by a microwave hydrothermal method. • CNTs were embedded tightly in the hierarchical marigold-like CIS microspheres. • Intimate contact between CNTs and CIS made interfacial charge transfer available. • The composite exhibited obviously higher photocatalytic activity than bare CIS. • The composite was applicable in both environment remediation and energy conversion. - Abstract: In response to the continuous concerns to environmental contamination and energy crisis, visible-light-driven photocatalysis has attracted broad attention for its potential applications in environment remediation and energy conversion. In this study, visible-light-responsive CNTs/CaIn{sub 2}S{sub 4} (CIS) composite photocatalyst was designed and synthesized by a facile one-step microwave hydrothermal method. The effects of CNTs content on the crystallinity, structure, light absorption, specific surface area and photocatalytic performance of CIS semiconductor were systematically studied. The results demonstrated that the prepared composite with a suitable amount of CNTs exhibited an apparently enhanced photocatalytic activity than bare CIS for both X-3B dye degradation and H{sub 2} production under visible-light irradiation. The optimal content of CNTs was found to be 1 wt%. The corresponding apparent rate constants of photocatalytic degradation and H{sub 2}-production rate are about two times as that of bare CaIn{sub 2}S{sub 4} semiconductor. Comprehensive analysis demonstrated that such enhancement was mainly attributed to the strong coupling interface between CNTs and CIS, which largely improved the separation efficiency of photogenerated charge carriers in space. However, excessive CNTs resulted in a decreased photocatalytic activity due to the shield of active sites and absorbed photons on the surface of CIS photocatalyst. This work could shed new light on the design and synthesis of carbon material

  9. Phase-controlled preparation of TiO{sub 2} films and micro(nano)spheres by low-temperature chemical bath deposition

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Mingsong, E-mail: wangms@mail.ujs.edu.cn [School of Materials Science and Engineering, Jiangsu University, Zhenjiang 212013 (China); Li, Qihui; Yu, Haiyan [School of Materials Science and Engineering, Jiangsu University, Zhenjiang 212013 (China); Hur, Seung Hyun [Department of Chemical Engineering, University of Ulsan, Ulsan 680-749 (Korea, Republic of); Kim, Eui Jung, E-mail: ejkim@ulsan.ac.kr [Department of Chemical Engineering, University of Ulsan, Ulsan 680-749 (Korea, Republic of)

    2013-11-25

    Highlights: •Simultaneously preparation of TiO{sub 2} films and sphere-like precipitates by low-temperature chemical bath deposition. •The same building blocks observed in the films and precipitates. •Cluster-by-cluster attachment is succeeded by the ion-by-ion growth. •Phase-controlled growth of TiO{sub 2} by the effects of solvent or fluorine ion. -- Abstract: TiO{sub 2} films and micro(nano)spheres have been simultaneously prepared by means of low-temperature chemical bath deposition (CBD). The films and precipitates are found to be constructed of the same building blocks regardless of the bath conditions. Thin nanosheets of ca. 20 nm in thickness serve as the building blocks of rutile TiO{sub 2} grown in an acidic bath. They aggregate to form spheres to reduce the surface energy of the precipitates, while in the films they grow into discrete crystallites on the seeded substrate. Fine control over the crystalline phase of TiO{sub 2} is achieved by replacing some water with ethanol or the addition of NH{sub 4}F. A gradual transition from rutile to anatase is observed as the ethanol and NH{sub 4}F contents are increased. Moreover, the crystallite size of TiO{sub 2} is significantly reduced and there exists monodisperse nanoparticles and aggregate microspheres in the products modified with ethanol and NH{sub 4}F, respectively. This size-dependent phase transition is consistent with previous theoretical and thermodynamic studies. The facile tune of the TiO{sub 2} phase by low-temperature CBD method may be useful to improve the performance of TiO{sub 2} for its various applications.

  10. Ultrasonic investigation of GaV{sub 4}S{sub 8}

    Energy Technology Data Exchange (ETDEWEB)

    Cong, P.T.; Zherlitsyn, S.; Wosnitza, J. [Hochfeld-Magnetlabor Dresden, Helmholtz-Zentrum Dresden-Rossendorf, 01314 Dresden (Germany); Mombetsu, S. [Hochfeld-Magnetlabor Dresden, Helmholtz-Zentrum Dresden-Rossendorf, 01314 Dresden (Germany); Department of Physics, Hokkaido University (Japan); Tsurkan, V.; Loidl, A. [Institute of Physics, University of Augsburg, 86159 Augsburg (Germany)

    2015-07-01

    In recent years, transition metal-chalcogenides with the cubic GaMo{sub 4}S{sub 8}-type structure have attracted much interest because of their fascinating properties such as superconductivity under pressure, metal-insulator transition, 4d ferromagnetism and various structural and magnetic instabilities at low temperatures. These phenomena reflect the strong coupling of structural, electronic and magnetic degrees of freedom in this system. Here, we present results of ultrasound investigations performed on a high-quality single crystal of the tetrahedral magnetic-cluster material GaV{sub 4}S{sub 8}. The temperature dependence of the sound velocity and attenuation shows a huge anomaly at T{sub s} = 44 K followed by a pronounce feature at T{sub c} = 12.5 K related to a structural transition and ferromagnetic ordering, respectively, as known from previous magnetic-susceptibility and specific-heat results. A field-induced transition at temperatures below T{sub c} reveals a complex magnetic structure of GaV{sub 4}S{sub 8}, suggesting a competition of several interactions. Based on these measurements, we mapped out the B-T phase diagram of GaV{sub 4}S{sub 8} and discuss the role of the lattice degrees of freedom in this material.

  11. Biological reduction-deposition and luminescent properties of nanostructured CePO{sub 4}@NaCe(SO{sub 4}){sub 2}(H{sub 2}O) and CePO{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Yu, Xiaoniu [School of Materials Science and Engineering, Southeast University, Nanjing 211189 (China); Research Institute of Green Construction Materials, Southeast University, Nanjing 211189 (China); Qian, Chunxiang, E-mail: cxqian@seu.edu.cn [School of Materials Science and Engineering, Southeast University, Nanjing 211189 (China); Research Institute of Green Construction Materials, Southeast University, Nanjing 211189 (China)

    2016-03-01

    Nano-sized CePO{sub 4}@NaCe(SO{sub 4}){sub 2}(H{sub 2}O) and CePO{sub 4} with hexagonal phase have been prepared by simply varying the reactant P/Ce molar ratio in bacterial liquid. The phase composition of two samples was checked via Fourier transform infrared spectroscopy (FTIR), energy dispersive analysis of X-rays (EDS) and X-ray diffraction (XRD) analyses, displaying the presence of CePO{sub 4}@NaCe(SO{sub 4}){sub 2}(H{sub 2}O) and CePO{sub 4} with average crystallite size are 32.34 and 15.61 nm, respectively. The scanning electron microscopy (SEM) images show that nano-clusters and sphere-like in shape with a narrow diameter distribution were observed in two samples. The transmission electron microscopy (TEM) photographs further indicate obtained CePO{sub 4}@NaCe(SO{sub 4}){sub 2}(H{sub 2}O) and CePO{sub 4} nanoparticles correspond to nanosheets and nanorods, respectively. The emission spectra of CePO{sub 4}@NaCe(SO{sub 4}){sub 2}(H{sub 2}O) and CePO{sub 4} display a broad band of 300–380 nm range with the strongest emission at 342 nm in the violet region. - Highlights: • A new method was found to synthesize CePO{sub 4}@NaCe(SO{sub 4}){sub 2}(H{sub 2}O) and CePO{sub 4} nanoparticles. • CePO{sub 4}@NaCe(SO{sub 4}){sub 2}(H{sub 2}O) nanoparticles have good luminescent properties. • Size and luminescent properties of two samples have been studied and compared.

  12. LiVO/sub 3/-Li/sub 2/Mo(W)O/sub 4/ and NaVO/sub 3/-Na/sub 2/Cr(Mo)O/sub 4/ systems

    Energy Technology Data Exchange (ETDEWEB)

    Belyaev, I N; Lupeiko, T G; Vyalikova, V I [Rostovskij-na-Donu Gosudarstvennyj Univ. (USSR)

    1975-09-01

    The systems LiVO/sub 3/-Li/sub 2/MoO/sub 4/, LiVO/sub 3/-Li/sub 2/WO/sub 4/, NaNO/sub 3/-Na/sub 2/CrO/sub 4/, NaNO/sub 3/-Na/sub 2/MoO/sub 4/ were studied with thermographic and partially visual polythermal methods of physical and chemical analyses. Except NaVO/sub 3/-Na/sub 2/MoO/sub 4/ all investigated systems are eutectic ones with limited solid solutions on the basis of some component; the eutectics melt at 542, 544, 550/sup 0/C and contain 25, 20 and 26% of Li/sub 2/MoO/sub 4/, Li/sub 2/WO/sub 4/ and Na/sub 2/CrO/sub 4/ respectively. The system NaNO/sub 3/-Na/sub 2/MoO/sub 4/ contains compound 18 NaVO/sub 3/.11Na/sub 2/MoO/sub 4/ congruently melting at 570/sup 0/C. Two eutectics of the system have melting points at 542 and 548/sup 0/C and contain 47 and 67% of Na/sub 2/MoO/sub 4/.

  13. SOFT X-RAY IRRADIATION OF H{sub 2}S ICE AND THE PRESENCE OF S{sub 2} IN COMETS

    Energy Technology Data Exchange (ETDEWEB)

    Jimenez-Escobar, A.; Munoz Caro, G. M. [Centro de Astrobiologia (CSIC-INTA), Carretera de Ajalvir, km 4, Torrejon de Ardoz, 28850 Madrid (Spain); Ciaravella, A.; Candia, R.; Micela, G. [INAF-Osservatorio Astronomico di Palermo, P.za Parlamento 1, 90134 Palermo (Italy); Cecchi-Pestellini, C., E-mail: munozcg@cab.inta-csic.es [INAF-Osservatorio Astronomico di Cagliari, Strada n.54, Loc. Poggio dei Pini, I-09012 Capoterra (Canada) (Italy)

    2012-06-01

    Little is known about the effects of X-rays in interstellar ices. To understand the sulfur depletion in dense clouds and the presence of S{sub 2} in comets, we simulated experimentally the soft X-ray processing (0.3 keV) of H{sub 2}S ice for the first time. Experiments were performed under ultrahigh vacuum conditions at 8 K using infrared and quadrupole mass spectrometry to monitor the solid and gas phases, respectively. A UV irradiation experiment using a similar dose was made for comparison. After X-ray irradiation, an infrared absorption appears near 4.0 {mu}m which is attributed to H{sub 2}S{sub 2} formation in the ice. This identification is also supported by the desorption at 133 K of m/z 66, 65, 64, corresponding to the mass fragments of H{sub 2}S{sub 2}. The H{sub 2}S{sub 2} species is expected to be present in interstellar and cometary ices that were processed by X-rays. Further irradiation leads to dissociation of this molecule forming S{sub 2} and larger S-molecules up to S{sub 8}, which may explain the depletion of sulfur in dense clouds. CS{sub 2} was so far the parent molecule proposed for S{sub 2} formation in comets. But the abundance of H{sub 2}S{sub 2}, formed by irradiation of pure H{sub 2}S or H{sub 2}S in an H{sub 2}O-ice matrix, should be larger than that of CS{sub 2} in the ice, the latter requiring a carbon source for its formation. Based on our experimental results, we propose that S{sub 2} in comets could be formed by dissociation of H{sub 2}S{sub 2} in the ice.

  14. Preparation and characterization of sol-gel derived (Th{sub x}Ce{sub 1-x})O{sub 2} microspheres

    Energy Technology Data Exchange (ETDEWEB)

    Cetinkaya, Berkan; Tel, Hueseyin [Ege Univ., Izmir (Turkey). Inst. of Nuclear Sciences

    2018-04-01

    (Th{sub x}Ce{sub 1-x})O{sub 2} microspheres (x = 0.50, 0.75 and 0.95) with high homogeneity were prepared via sol-gel technique, starting from the initial chemical materials Th(NO{sub 3}){sub 4} . 5H{sub 2}O and (NH{sub 4}){sub 2}[Ce(NO{sub 3}){sub 6}]. The sols were prepared by addition of ammonia under pH and temperature control. Sols were gelated to spherical form in a gelation system consisting of peristaltic pump, flow regulator, nozzle and a glass column. To obtain crack-free spheres suitable for gelation, source sols neutralization conditions, drop formation and pre-hardening medium were investigated and the optimum conditions were determined. After aging, washing and drying steps, gel microspheres were characterized. For this purpose, thermal behaviors of spheres were investigated with TG/DTA analysis. Dried microspheres at 80 C were calcined at three different temperatures, namely 450 C, 800 C and 1150 C, and crystal parameters were calculated from XRD data. BET specific surface area and BJH porosity analyses were also carried out.

  15. Facile synthesis of MoS{sub 2}/Bi{sub 2}WO{sub 6} nanocomposites for enhanced CO{sub 2} photoreduction activity under visible light irradiation

    Energy Technology Data Exchange (ETDEWEB)

    Dai, Weili, E-mail: wldai81@126.com [Key Laboratory of Jiangxi Province for Persistant Pollutants Control and Resources Recycle, Nanchang Hangkong University, Nanchang 330063, Jiangxi (China); Yu, Juanjuan [Key Laboratory of Jiangxi Province for Persistant Pollutants Control and Resources Recycle, Nanchang Hangkong University, Nanchang 330063, Jiangxi (China); Deng, Yiqiang, E-mail: dyq3211@126.com [College of Chemical Engineering, Guangdong University of Petrochemical Technology, Maoming 525000 Guangdong (China); Hu, Xu; Wang, Tengyao; Luo, Xubiao [Key Laboratory of Jiangxi Province for Persistant Pollutants Control and Resources Recycle, Nanchang Hangkong University, Nanchang 330063, Jiangxi (China)

    2017-05-01

    Highlights: • MoS{sub 2}/Bi{sub 2}WO{sub 6} nanocomposites (MB) were fabricated by a facile two-step approach. • MoS{sub 2} was first used as a cocatalyst coupling with Bi{sub 2}WO{sub 6} for CO{sub 2} photoreduction. • MoS{sub 2} significantly enhanced the photoelectric properties and photoactivity. • The CO{sub 3}{sup 2−}, HCO{sub 3}{sup −} and H{sub 2}CO{sub 3} in CO{sub 2} solution actually act as the reactive substrates. - Abstract: A novel composite material, MoS{sub 2}/Bi{sub 2}WO{sub 6}, has been fabricated via a facile two-step approach. The few layered MoS{sub 2} as a cocatalyst has intimate interactions with the hierarchical flower-like Bi{sub 2}WO{sub 6} microspheres, which boosts the visible light harvesting and charge transferring, and promotes the separation of electron-hole pairs, thus leading to the superior photocatalytic activity. It was found that the as-synthesized MoS{sub 2}/Bi{sub 2}WO{sub 6} nanocomposites exhibited significantly enhanced performance for the photoreduction of CO{sub 2} into hydrocarbons, i.e. methanol and ethanol, as compared with pure Bi{sub 2}WO{sub 6}. The yields of methanol and ethanol obtained over the composite with optimal content of MoS{sub 2} (0.4 wt%) were 36.7 and 36.6 μmol gcat{sup −1} after 4 h of visible light irradiation, respectively, which were 1.94 times higher than that over pure Bi{sub 2}WO{sub 6}. Furthermore, the mechanism of CO{sub 2} photoreduction was also investigated. It indicates that the CO{sub 3}{sup 2−}, HCO{sub 3}{sup −} and H{sub 2}CO{sub 3} generated in CO{sub 2} aqueous solution would be the reactive substrates during the photoreduction reaction, proving the thermodynamic feasibility of CO{sub 2} photoreduction. This work demonstrated that MoS{sub 2} is a very promising candidate for development of highly active photocatalysts, and supplied a facile and simple strategy for designing environmentally benign, cheap non-noble metal, and highly efficient semiconductor

  16. Structural and magnetic properties of CoFe{sub 2}O{sub 4}/NiFe{sub 2}O{sub 4} core/shell nanocomposite prepared by the hydrothermal method

    Energy Technology Data Exchange (ETDEWEB)

    Sattar, A.A. [Department of Physics, Faculty of Science, Ain Shams University, 11566 Abbasia, Cairo (Egypt); EL-Sayed, H.M., E-mail: h_m_elsaid@hotmail.com [Department of Physics, Faculty of Science, Ain Shams University, 11566 Abbasia, Cairo (Egypt); ALsuqia, Ibrahim [Department of Physics, Faculty of Education and Applied Science, Hajjah University, Alshahli, Hajjah (Yemen)

    2015-12-01

    CoFe{sub 2}O{sub 4}/NiFe{sub 2}O{sub 4} core/shell magnetic nanocomposite was synthesized by using hydrothermal method.The analysis of XRD indicated the coexistence of CoFe{sub 2}O{sub 4}, NiFe{sub 2}O{sub 4}as core/shell composite. The core/shell structure of the composite sample has been confirmed by HR-TEM images, EDX and FT-IR measurements. The size of obtained core/shell nanoparticles was 17 nm in core diameter and about 3 nm in shell thickness. The magnetization measurements showed that both the coercive field and the saturation magnetization of the resulting core/shell nanocomposite were slightly decreased compared to those of the CoFe{sub 2}O{sub 4} core but the thermal stability is of the magnetization parameter was enhanced. Furthermore, superparamagnetic phase is established at temperatures higher than the room temperature. The results were discussed in terms of the surface pinning and the magnetic interaction at the interface between the core and shell. - Highlights: • CoFe{sub 2}O{sub 4}/NiFe{sub 2}O{sub 4} core/shell could be prepared by hydrothermal method. • The structural analysis proved the formation of NiFe{sub 2}O{sub 4} shell with thickness 3 nm. • The thermal stability of M{sub s} and H{sub c} is enhanced due to the presence of NiFe{sub 2}O{sub 4} as a shell. • Super paramagnetic transition is confirmed and the effective magnetic anisotropy was calculated.

  17. Ternary CaCu{sub 4}P{sub 2}-type pnictides AAg{sub 4}Pn{sub 2} (A=Sr, Eu; Pn=As, Sb)

    Energy Technology Data Exchange (ETDEWEB)

    Stoyko, Stanislav S.; Khatun, Mansura; Scott Mullen, C. [Department of Chemistry, University of Alberta, Edmonton, Alberta, T6G 2G2 (Canada); Mar, Arthur, E-mail: arthur.mar@ualberta.ca [Department of Chemistry, University of Alberta, Edmonton, Alberta, T6G 2G2 (Canada)

    2012-08-15

    Four ternary pnictides AAg{sub 4}Pn{sub 2} (A=Sr, Eu; Pn=As, Sb) were prepared by reactions of the elements at 850 Degree-Sign C and their crystal structures were determined from single-crystal X-ray diffraction studies. These silver-containing pnictides AAg{sub 4}Pn{sub 2} adopt the trigonal CaCu{sub 4}P{sub 2}-type structure (Pearson symbol hR21, space group R3-bar m, Z=3; a=4.5555(6) A, c=24.041(3) A for SrAg{sub 4}As{sub 2}; a=4.5352(2) A, c=23.7221(11) A for EuAg{sub 4}As{sub 2}; a=4.7404(4) A, c=25.029(2) A for SrAg{sub 4}Sb{sub 2}; a=4.7239(3) A, c=24.689(2) A for EuAg{sub 4}Sb{sub 2}), which can be derived from the trigonal CaAl{sub 2}Si{sub 2}-type structure of the isoelectronic zinc-containing pnictides AZn{sub 2}Pn{sub 2} by insertion of additional Ag atoms into trigonal planar sites within [M{sub 2}Pn{sub 2}]{sup 2-} slabs built up of edge-sharing tetrahedra. Band structure calculations on SrAg{sub 4}As{sub 2} and SrAg{sub 4}Sb{sub 2} revealed that these charge-balanced Zintl phases actually exhibit no gap at the Fermi level and are predicted to be semimetals. - Graphical abstract: SrAg{sub 4}As{sub 2} and related pnictides adopt a CaCu{sub 4}P{sub 2}-type structure in which additional Ag atoms enter trigonal planar sites within slabs built from edge-sharing tetrahedra. Highlights: Black-Right-Pointing-Pointer AAg{sub 4}Pn{sub 2} are the first Ag-containing members of the CaCu{sub 4}P{sub 2}-type structure. Black-Right-Pointing-Pointer Ag atoms are stuffed in trigonal planar sites within CaAl{sub 2}Si{sub 2}-type slabs. Black-Right-Pointing-Pointer Ag-Ag bonding develops through attractive d{sup 10}-d{sup 10} interactions.

  18. Effect of freeze-drying and self-ignition process on the microstructural and electrochemical properties of Li{sub 4}Ti{sub 5}O{sub 12}

    Energy Technology Data Exchange (ETDEWEB)

    Jamin, Claire [GREEnMat/LCIS, Department of Chemistry, B6a, University of Liège, Sart-Tilman, 4000 Liège (Belgium); Traina, Karl [GREEnMat/LCIS, Department of Chemistry, B6a, University of Liège, Sart-Tilman, 4000 Liège (Belgium); APTIS, Department of Physics, B5a, University of Liège, Sart-Tilman, 4000 Liège (Belgium); Eskenazi, David [Chemical Engineering Laboratory, Department of Applied Chemistry, B6a, University of Liège, Sart-Tilman, 4000 Liège (Belgium); Krins, Natacha; Cloots, Rudi; Vertruyen, Bénédicte [GREEnMat/LCIS, Department of Chemistry, B6a, University of Liège, Sart-Tilman, 4000 Liège (Belgium); Boschini, Frédéric, E-mail: frederic.boschini@ulg.ac.be [GREEnMat/LCIS, Department of Chemistry, B6a, University of Liège, Sart-Tilman, 4000 Liège (Belgium); APTIS, Department of Physics, B5a, University of Liège, Sart-Tilman, 4000 Liège (Belgium)

    2013-11-15

    Graphical abstract: - Highlights: • Li{sub 4}Ti{sub 5}O{sub 12} is prepared by a method involving self-ignition of a freeze-dried gel. • Addition of NH{sub 4}NO{sub 3} modifies the self-ignition propagation mode. • Well-crystallized Li{sub 4}Ti{sub 5}O{sub 12} phase is obtained after only 2 h at 800 °C. • Li{sub 4}Ti{sub 5}O{sub 12} powder has 161 mAh g{sup −1} capacity and good retention at C/4 rate. - Abstract: Crystalline Li{sub 4}Ti{sub 5}O{sub 12} is synthesized by a method involving the freeze-drying and self-ignition of a gel prepared from titanium isopropoxide, lithium nitrate and hydroxypropylmethylcellulose (HPMC). This synthesis route yields crystalline Li{sub 4}Ti{sub 5}O{sub 12} particles after calcination at 800 °C for 2 h. In an alternative route, addition of ammonium nitrate shifts the self-ignition mode from wave-like propagation to simultaneous. Powders with different microstructures are thereby obtained. Electrochemical characterization shows that the best results for Li{sup +} intercalation/desintercalation are obtained for the powder prepared without ammonium nitrate addition. These results highlight the necessity for a control of the self-ignition mode to obtain adequate properties.

  19. Characterization of electrolytic HA/ZrO{sub 2} double layers coatings on Ti-6Al-4V implant alloy

    Energy Technology Data Exchange (ETDEWEB)

    Yen, S.K. [Department of Materials Engineering, National Chung Hsing University, Taichung 40227, Taiwan (China)]. E-mail: skyen@dragon.nchu.edu.tw; Chiou, S.H. [Graduate Institute of Veterinary Microbiology, National Chung Hsing University, Taichung 40227, Taiwan (China); Wu, S.J. [Department of Materials Engineering, National Chung Hsing University, Taichung 40227, Taiwan (China); Chang, C.C. [Department of Materials Engineering, National Chung Hsing University, Taichung 40227, Taiwan (China); Lin, S.P. [Department of Materials Engineering, National Chung Hsing University, Taichung 40227, Taiwan (China); Lin, C.M. [Department of Materials Engineering, National Chung Hsing University, Taichung 40227, Taiwan (China)

    2006-01-15

    Hydroxyapatite (HA) coating was proved having bioactive property and hence improving the bonding strength on bone tissue without inducing the growth of fiber tissue. However, the weak adhesion between HA and metal implants is still the major problem. In this study, a novel method of electrolytic HA/ZrO{sub 2} double layers coating was successfully conducted on F-136 Ti-6Al-4V implant alloy in ZrO{sub 2}(NO{sub 3}){sub 2} aqueous solution and subsequently in the mixed solution of Ca(NO{sub 3}){sub 2} and NH{sub 4}H{sub 2}PO{sub 4}. After annealing at 400 deg. C, 500 deg. C and 600 deg. C for 4 h in air, the coated specimens were evaluated by X-ray diffraction analyses, surface morphology observations, scratch tests, dynamic polarization tests, immersion tests and cell culture assays. In addition to corrosion resistance, the adhesion strength of electrolytic deposited HA on Ti alloy was dramatically improved from the critical scratch load 2 N to 32 N by adding the intermediate electrolytic deposition of ZrO{sub 2}, which showed the strong bonding effects between Ti alloy substrate and HA coating. Based on the cell morphology and cell proliferation data, HA/ZrO{sub 2} double layers coating revealed the better substrate for the adhesion and proliferation of osteoblasts than the others. It was also found that the crystallization of HA had positive effect on the proliferation of osteoblasts.

  20. Unidirectional spin density wave state in metallic (Sr<sub>1-xsub>Lax)>2sub>IrO>4sub>

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Xiang; Schmehr, Julian L.; Islam, Zahirul; Porter, Zach; Zoghlin, Eli; Finkelstein, Kenneth; Ruff, Jacob P. C.; Wilson, Stephen D.

    2018-01-09

    Materials that exhibit both strong spin–orbit coupling and electron correlation effects are predicted to host numerous new electronic states. One prominent example is the J<sub>eff> = 1/2 Mott state in Sr<sub>2sub>IrO>4sub>, where introducing carriers is predicted to manifest high temperature superconductivity analogous to the S=1/2 Mott state of La<sub>2sub>CuO>4sub>. While bulk super- conductivity currently remains elusive, anomalous quasiparticle behaviors paralleling those in the cuprates such as pseudogap formation and the formation of a d-wave gap are observed upon electron-doping Sr<sub>2sub>IrO>4sub>. Here we establish a magnetic parallel between electron-doped Sr<sub>2sub>IrO>4sub> and hole-doped La<sub>2sub>CuO>4sub> by unveiling a spin density wave state in electron-doped Sr<sub>2sub>IrO>4sub>. Our magnetic resonant X-ray scattering data reveal the presence of an incom- mensurate magnetic state reminiscent of the diagonal spin density wave state observed in the monolayer cuprate (La<sub>1-xsub>Srx)>2sub>CuO>4sub>. This link supports the conjecture that the quenched Mott phases in electron-doped Sr<sub>2sub>IrO>4sub> and hole-doped La<sub>2sub>CuO>4sub> support common competing electronic phases.

  1. Disorder effects in the S=1 antiferromagnetic spin ladder CaV{sub 2}O{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Guitarra, S.R. [Colegio de Ciencias e Ingeniería, Universidad San Francisco de Quito, Quito (Ecuador); Caneiro, A. [Instituto Balseiro - Centro Atómico Bariloche, 8400 Bariloche (Argentina); Niebieskikwiat, D., E-mail: dniebieskikwiat@usfq.edu.ec [Colegio de Ciencias e Ingeniería, Universidad San Francisco de Quito, Quito (Ecuador)

    2015-10-15

    We study the physical properties of the antiferromagnetic spin ladder CaV{sub 2}O{sub 4} (CVO) and the Y-doped related compound Ca{sub 0.9}Y{sub 0.1}V{sub 2}O{sub 4}. In the latter, X-ray diffraction demonstrates the segregation of a small amount of a vanadium–perovskite impurity phase, leading to the formation of V vacancies within the main CVO-type structure. The 1D character of this calcium–vanadite enhances the influence of the vacancies on the electric and magnetic properties of Ca{sub 0.9}Y{sub 0.1}V{sub 2}O{sub 4}. Electrical transport is characterized by a variable-range hopping mechanism determined by the charging energy of nm-sized segments of V chains delimited by V vacancies, i.e. a Coulomb gap is formed at the Fermi level. These vacancies also locally affect the magnetic correlations, breaking the long-range AFM order observed in CaV{sub 2}O{sub 4} and producing exchange bias when the Y-doped sample is cooled with an applied magnetic field. - Highlights: • We study disorder effects in the quasi-1D antiferromagnetic spin ladder CaV{sub 2}O{sub 4}. • V vacancies in CaV{sub 2}O{sub 4} lead to variable-range hopping electrical transport. • The charging energy of nm-sized V chains determine the transport mechanism exponents. • V vacancies break the long-range AFM order of CaV{sub 2}O{sub 4}. • Local magnetic correlations in the vicinity of the defects produce exchange bias.

  2. Anion- or Cation-Exchange Membranes for NaBH<sub>4sub>/H>2sub>O>2 sub>Fuel Cells?

    Directory of Open Access Journals (Sweden)

    César A. C. Sequeira

    2012-07-01

    Full Text Available Direct borohydride fuel cells (DBFC, which operate on sodium borohydride (NaBH<sub>4sub> as the fuel, and hydrogen peroxide (H<sub>2sub>O>2sub> as the oxidant, are receiving increasing attention. This is due to their promising use as power sources for space and underwater applications, where air is not available and gas storage poses obvious problems. One key factor to improve the performance of DBFCs concerns the type of separator used. Both anion- and cation-exchange membranes may be considered as potential separators for DBFC. In the present paper, the effect of the membrane type on the performance of laboratory NaBH<sub>4sub>/H>2sub>O>2sub> fuel cells using Pt electrodes is studied at room temperature. Two commercial ion-exchange membranes from Membranes International Inc., an anion-exchange membrane (AMI-7001S and a cation-exchange membrane (CMI-7000S, are tested as ionic separators for the DBFC. The membranes are compared directly by the observation and analysis of the corresponding DBFC’s performance. Cell polarization, power density, stability, and durability tests are used in the membranes’ evaluation. Energy densities and specific capacities are estimated. Most tests conducted, clearly indicate a superior performance of the cation-exchange membranes over the anion-exchange membrane. The two membranes are also compared with several other previously tested commercial membranes. For long term cell operation, these membranes seem to outperform the stability of the benchmark Nafion membranes but further studies are still required to improve their instantaneous power load.

  3. [Sb{sub 4}Au{sub 4}Sb{sub 4}]{sup 2−}: A designer all-metal aromatic sandwich

    Energy Technology Data Exchange (ETDEWEB)

    Tian, Wen-Juan; You, Xue-Rui [Nanocluster Laboratory, Institute of Molecular Science, Shanxi University, Taiyuan 030006 (China); Guo, Jin-Chang [Department of Chemistry, Xinzhou Teachers University, Xinzhou 034000 (China); Li, Da-Zhi, E-mail: hj.zhai@sxu.edu.cn, E-mail: ldz005@126.com [Department of Chemical Engineering, Binzhou University, Binzhou 256603 (China); Wang, Ying-Jin [Nanocluster Laboratory, Institute of Molecular Science, Shanxi University, Taiyuan 030006 (China); Department of Chemistry, Xinzhou Teachers University, Xinzhou 034000 (China); Sun, Zhong-Ming [State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China); Zhai, Hua-Jin, E-mail: hj.zhai@sxu.edu.cn, E-mail: ldz005@126.com [Nanocluster Laboratory, Institute of Molecular Science, Shanxi University, Taiyuan 030006 (China); State Key Laboratory of Quantum Optics and Quantum Optics Devices, Shanxi University, Taiyuan 030006 (China)

    2016-07-28

    We report on the computational design of an all-metal aromatic sandwich, [Sb{sub 4}Au{sub 4}Sb{sub 4}]{sup 2−}. The triple-layered, square-prismatic sandwich complex is the global minimum of the system from Coalescence Kick and Minima Hopping structural searches. Following a standard, qualitative chemical bonding analysis via canonical molecular orbitals, the sandwich complex can be formally described as [Sb{sub 4}]{sup +}[Au{sub 4}]{sup 4−}[Sb{sub 4}]{sup +}, showing ionic bonding characters with electron transfers in between the Sb{sub 4}/Au{sub 4}/Sb{sub 4} layers. For an in-depth understanding of the system, one needs to go beyond the above picture. Significant Sb → Au donation and Sb ← Au back-donation occur, redistributing electrons from the Sb{sub 4}/Au{sub 4}/Sb{sub 4} layers to the interlayer Sb–Au–Sb edges, which effectively lead to four Sb–Au–Sb three-center two-electron bonds. The complex is a system with 30 valence electrons, excluding the Sb 5s and Au 5d lone-pairs. The two [Sb{sub 4}]{sup +} ligands constitute an unusual three-fold (π and σ) aromatic system with all 22 electrons being delocalized. An energy gap of ∼1.6 eV is predicted for this all-metal sandwich. The complex is a rare example for rational design of cluster compounds and invites forth-coming synthetic efforts.

  4. Mechanochemical transformations in Li(Na)AlH{sub 4}-Li(Na)NH{sub 2} systems

    Energy Technology Data Exchange (ETDEWEB)

    Dolotko, Oleksandr [Ames Laboratory of the U.S. DOE, Iowa State University, Ames, IA 50011-3020 (United States); Zhang Haiqiao [Ames Laboratory of the U.S. DOE, Iowa State University, Ames, IA 50011-3020 (United States); Department of Materials Science and Engineering, Iowa State University, Ames, IA 50011-2300 (United States); Ugurlu, Ozan [Ames Laboratory of the U.S. DOE, Iowa State University, Ames, IA 50011-3020 (United States); Department of Materials Science and Engineering, Iowa State University, Ames, IA 50011-2300 (United States); Wiench, Jerzy W. [Ames Laboratory of the U.S. DOE, Iowa State University, Ames, IA 50011-3020 (United States); Pruski, Marek [Ames Laboratory of the U.S. DOE, Iowa State University, Ames, IA 50011-3020 (United States); Scott Chumbley, L. [Ames Laboratory of the U.S. DOE, Iowa State University, Ames, IA 50011-3020 (United States); Department of Materials Science and Engineering, Iowa State University, Ames, IA 50011-2300 (United States); Pecharsky, Vitalij [Ames Laboratory of the U.S. DOE, Iowa State University, Ames, IA 50011-3020 (United States) and Department of Materials Science and Engineering, Iowa State University, Ames, IA 50011-2300 (United States)]. E-mail: vitkp@ameslab.gov

    2007-05-15

    Mechanochemical transformations of tetrahydroaluminates and amides of lithium and sodium have been investigated using gas volumetric analysis, X-ray powder diffraction, solid-state nuclear magnetic resonance (NMR) and transmission electron microscopy. In a transformation of LiAlH{sub 4} and LiNH{sub 2} taken in an 1:1 molar ratio, the amount of released hydrogen (6.6 wt.% after 30 min ball milling) was higher than in any known one pot mechanochemical process involving a hydrogen-containing solid. A total of 4.3 wt.% of hydrogen is released by the NaAlH{sub 4}-NaNH{sub 2} system after 60 min ball milling; and 5.2 wt.% H{sub 2} is released when LiAlH{sub 4} and NaNH{sub 2} or NaAlH{sub 4} and LiNH{sub 2} are ball milled for 90 min and 120 min, respectively. All transformations proceed at room temperature. The mechanism of the overall transformation MAlH{sub 4}(s) + MNH{sub 2}(s) {sup {yields}} 2MH(s) + AlN(s) + 2H{sub 2}(g) was identified based on detailed spectroscopic analysis of the intermediate (M{sub 3}AlH{sub 6}) and final products of the ball milling process.

  5. Determination of the rate coefficients of the CH{sub 4} + O{sub 2} → HO{sub 2}+CH{sub 3} and HCO+O{sub 2} → HO{sub 2} + CO reactions at high temperatures

    Energy Technology Data Exchange (ETDEWEB)

    Ryu, Si Ok [School of Chemical Engineering, Yeungnam University, Gyeongsan (Korea, Republic of); Shin, Kuan Soo [Dept. of Chemistry, Soongsil University, Seoul (Korea, Republic of); Hwang, Soon Muk [Science Applications International Corp oration, 3000 Aerospace Park way, Brook Park, Ohio (United States)

    2017-02-15

    Rate coefficients of the title reactions, R1 (CH{sub 4} + O{sub 2} → HO{sub 2}+CH{sub 3}) and R{sub 2} (HCO+O{sub 2} → HO{sub 2} + CO) were obtained over T = 1610 ⁓ 1810 K and T = 200 ⁓ 1760 K, respectively, and at ρ = 7.1 μmol/cm{sup 3}. A lean CH{sub 4}/O{sub 2}/Ar mixture (0.1% CH{sub 4}, ϕ = 0.02) was heated behind reflected shock waves and the temporal OH absorption profiles were measured using a laser absorption spectroscopy. Reaction rate coefficients were elucidated by matching the experimental profiles via optimization of k1 and k2 values in the reaction simulation. The rate coefficient expressions derived are k{sub 1} = 1.46 × 10{sup 14} exp (−26 210 K/T) cm{sup 3}/mol/s, T = 1610 ⁓ 1810 K and k{sub 2} = 1.9 × 10{sup 12} T{sup 0.1{sup 6}} exp (−245 K/T) cm{sup 3}/mol/s, T = 200 ⁓ 1760 K.

  6. Modeling of silicon etching in CF sub 4 /O sub 2 and CF sub 4 /H sub 2 plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Trachtenberg, I.; Edgar, T.F. (Dept. of Chemical Engineering, Univ. of Texas at Austin, Austin, TX (US)); Venkatesan, S.P. (Morgantown Energy Technology Center, Morgantown, WV (US))

    1990-07-01

    A one-dimensional radial flow reactor model that includes fairly detailed free radical gas-phase chemistry has been developed for the etching of silicon in CF{sub 4}/O{sub 2} and CF{sub 4}/H{sub 2} plasmas. Attention has been restricted to transport and reaction of neutral species. The model equations were solved by orthogonal collocation. The sensitivities of the model predictions to flow rate, inlet gas composition, electron density, silicon loading, and other factors have been examined. The major loss path for fluorine atoms is different in CF{sub 4}/O{sub 2} and CF{sub 4}/H{sub 2} systems, and this results in significant qualitative differences in the parametric sensitivities of the two systems.

  7. Single-chain magnet features in 1D [MnR{sub 4}TPP][TCNE] compounds

    Energy Technology Data Exchange (ETDEWEB)

    Balanda, Maria [Institute of Nuclear Physics PAN, Radzikowskiego 152, 31-342 Krakow (Poland); Tomkowicz, Zbigniew; Rams, Michal [Institute of Physics, Jagiellonian University, Reymonta 4, 30-059 Krakow (Poland); Haase, Wolfgang, E-mail: Maria.Balanda@ifj.edu.pl [Institute of Physical Chemistry, Darmstadt University of Technology, 64287 Darmstadt (Germany)

    2011-07-06

    Molecular chains of antiferrimagnetically coupled Mn{sup III}-ion (S = 2) and TCNE (tetracyanoethylene) radical moments (s = 1/2 ) show different behaviour depending on group R substituted to TPP (tetraphenylporphyrin) and on the substitution site. The compound with R = F in Ortho position is a Single-Chain Magnet (SCM) with blocking temperature T{sub b} = 6.6K, while that with R = F in Meta position shows both blocking (T{sub b} = 5.4 K) and magnetic ordering transition (T{sub c} = 10 K). For bulky groups R = OC{sub n}H{sub 2n+1}, the magnetically ordered phase is observed (T{sub c} {approx} 22 K), which does not however prevent slow relaxation at T <8 K. Magnetic hysteresis with coercive field H{sub c} of 2 T at 2.3 K is like that of SCM. The frequency dependent AC susceptibility in the superimposed DC field reveals common features of all systems. The energy of intrachain ferromagnetic coupling between effective spin units 3/2, relevant at low temperatures, is determined for all compounds and the interchain dipolar coupling is estimated. It is concluded that slow relaxation is inherent for all quasi one-dimensional compounds and for the magnetically ordered ones shows up in the high enough magnetic field.

  8. X-ray photoelectron spectroscopy study of BaWO{sub 4} and Ba{sub 2}CaWO{sub 6}

    Energy Technology Data Exchange (ETDEWEB)

    Capece, Angela M., E-mail: acapece@pppl.gov [California Institute of Technology, Pasadena, CA (United States); Polk, James E. [Jet Propulsion Laboratory, Pasadena, CA (United States); Shepherd, Joseph E. [California Institute of Technology, Pasadena, CA (United States)

    2014-12-15

    Highlights: • XPS reference spectra for Ba{sub 2}CaWO{sub 6} and BaWO{sub 4} are presented. • Binding energies of Ba 3d and W 4f lines are 0.7 eV higher for BaWO{sub 4} than Ba{sub 2}CaWO{sub 6}. • Ca 2p spectrum contains two sets of Ca 2p doublets attributed to Ba{sub 2}CaWO{sub 6} and CaCO{sub 3}. - Abstract: XPS reference spectra for Ba{sub 2}CaWO{sub 6} and BaWO{sub 4} are presented, including high resolution spectra of the Ba 3d, W 4f, C 1s, Ca 2p, and O 1s lines. The peak locations and full widths at half maximum are also given. The binding energies of the Ba 3d and W 4f lines are 0.7 eV higher for BaWO{sub 4} than for Ba{sub 2}CaWO{sub 6}. The Ca 2p spectrum contains two sets of Ca 2p doublets that were attributed to Ba{sub 2}CaWO{sub 6} and CaCO{sub 3}.

  9. A facile fabrication of plasmonic g-C{sub 3}N{sub 4}/Ag{sub 2}WO{sub 4}/Ag ternary heterojunction visible-light photocatalyst

    Energy Technology Data Exchange (ETDEWEB)

    Dai, Kai, E-mail: daikai940@chnu.edu.cn [College of Physics and Electronic Information, Huaibei Normal University, Huaibei, 235000 (China); Lv, Jiali [College of Physics and Electronic Information, Huaibei Normal University, Huaibei, 235000 (China); Lu, Luhua, E-mail: lhlu@cug.edu.cn [Faculty of Material Science and Chemical Engineering, China University of Geosciences, Wuhan, 430074 (China); Liang, Changhao [College of Physics and Electronic Information, Huaibei Normal University, Huaibei, 235000 (China); Key Laboratory of Materials Physics and Anhui Key Laboratory of Nanomaterials and Nanotechnology, Institute of Solid State Physics, Hefei Institutes of Physical Science, Chinese Academy of Sciences, Hefei, 230031 (China); Geng, Lei; Zhu, Guangping [College of Physics and Electronic Information, Huaibei Normal University, Huaibei, 235000 (China)

    2016-07-01

    It's important to reduce recombination of electrons and holes and enhance charge transfer through fine controlled interfacial structure. In this work, novel graphitic-C{sub 3}N{sub 4} (g-C{sub 3}N{sub 4})/Ag{sub 2}WO{sub 4}/Ag ternary photocatalyst has been synthesized by deposition of Ag{sub 2}WO{sub 4} onto g-C{sub 3}N{sub 4} template and followed by sun light reduction of Ag{sub 2}WO{sub 4} into Ag{sub 2}WO{sub 4}/Ag. As-prepared g-C{sub 3}N{sub 4}/Ag{sub 2}WO{sub 4}/Ag presented significantly enhanced photocatalytic performance in degrading methylene blue (MB) under 410 nm LED light irradiation. Metallic Ag{sup 0} is used as plasmonic hot spots to generate high energy charge carriers. Optimal g-C{sub 3}N{sub 4} content has been confirmed to be 40 wt%, corresponding to apparent pseudo-first-order rate constant kapp of 0.0298 min{sup −1}, which is 3.3 times and 37.3 times more than that of pure g-C{sub 3}N{sub 4} and Ag{sub 2}WO{sub 4}, respectively. This novel ternary g-C{sub 3}N{sub 4}/Ag{sub 2}WO{sub 4}/Ag structure material is an ideal candidate in environmental treatment and purifying applications. - Graphical abstract: A high efficient plasmonic graphitic-C{sub 3}N{sub 4}/Ag{sub 2}WO{sub 4}/Ag ternary nanocomposite photocatalyst was synthesized. - Highlights: • g-C{sub 3}N{sub 4}/Ag{sub 2}WO{sub 4}/Ag ternary nanocomposite photocatalyst was prepared. • g-C{sub 3}N{sub 4}/Ag{sub 2}WO{sub 4}/Ag showed high photocatalytic activity. • g-C{sub 3}N{sub 4}/Ag{sub 2}WO{sub 4}/Ag showed long reusable life.

  10. Effect of annealing on structural and optical properties of Cu{sub 2}ZnSnS{sub 4} thin films grown by pulsed laser deposition

    Energy Technology Data Exchange (ETDEWEB)

    Surgina, G.D., E-mail: silvereye@bk.ru [National Research Nuclear University “Moscow Engineering Physics Institute”, Moscow 115409 (Russian Federation); Moscow Institute of Physics and Technology, Dolgoprudny, Moscow region 141700 (Russian Federation); Nevolin, V.N. [National Research Nuclear University “Moscow Engineering Physics Institute”, Moscow 115409 (Russian Federation); P.N. Lebedev Physical Institute of the Russian Academy of Sciences, Moscow 119991 (Russian Federation); Sipaylo, I.P.; Teterin, P.E. [National Research Nuclear University “Moscow Engineering Physics Institute”, Moscow 115409 (Russian Federation); Medvedeva, S.S. [Immanuel Kant Baltic Federal University, Kaliningrad 236041 (Russian Federation); Lebedinsky, Yu.Yu.; Zenkevich, A.V. [National Research Nuclear University “Moscow Engineering Physics Institute”, Moscow 115409 (Russian Federation); Moscow Institute of Physics and Technology, Dolgoprudny, Moscow region 141700 (Russian Federation)

    2015-11-02

    In this work, we compare the effect of different types of thermal annealing on the morphological, structural and optical properties of Cu{sub 2}ZnSnS{sub 4} (CZTS) thin films grown by reactive Pulsed Laser Deposition in H{sub 2}S flow. Rutherford backscattering spectrometry, atomic force microscopy, X-ray diffraction, Raman spectroscopy and optical spectrophotometry data reveal dramatic increase of the band gap and the crystallite size without the formation of secondary phases upon annealing in N{sub 2} at the optimized conditions. - Highlights: • Cu{sub 2}ZnSnS{sub 4} (CZTS) thin films were grown at room temperature. • Reactive Pulsed Laser Deposition in H{sub 2}S flow was used as a growth method. • Effect of annealing conditions on CZTS structural and optical properties is revealed. • Both the grain size and the band gap of CZTS film increase following the annealing. • Annealing in N{sub 2} effectively inhibits the formation of Sn{sub x}S secondary phases.

  11. Studies on the relationship between Pitzer's equation and medium effect: the system of HCl + H{sub 2}SO{sub 4} in {l_brace}0.06455C{sub 2}H{sub 5}OH + 0.93545H{sub 2}O{r_brace}

    Energy Technology Data Exchange (ETDEWEB)

    Lu Xingmei E-mail: lxmqt@sohu.com; Xu Weiguo; Chang Xiaohong; Lu Dianzhen; Yang Jiazhen

    2004-03-01

    The second ionization constant of sulfuric acid in mixed solvent, K{sub 2}, was determined by e.m.f. of cell without liquid junction: (Pt,H{sub 2}(101.325 kPa) vertical bar HCl(m{sub 1}),H{sub 2}SO{sub 4}(m{sub 2}),{l_brace}ethanol(x=0.06455)+water(x=0.93545){r_brace} vertical bar AgCl-Ag))over the temperatures (278.15 to 318.15) K, where x is mole fraction. Combining Owen's definition of medium effect with Pitzer's equations, the values of combination parameters: ({lambda}{sub nHS}+{lambda}{sub nCl}-{lambda}{sub nS})+(3/2)m{sub n}({mu}{sub nnHS}+{mu}{sub nnC=} l-{mu}{sub nnS}),(1/2)({xi}{sub nHHS}+{xi}{sub nHCl}-{xi}{sub nHS}), that represent the interactions between ions and ethanol were obtained at 298.15 K.

  12. Effects of diethanolamine on sol–gel–processed Cu{sub 2}ZnSnS{sub 4} photovoltaic absorber thin films

    Energy Technology Data Exchange (ETDEWEB)

    Kahraman, S., E-mail: suleymanmku@gmail.com; Çetinkaya, S.; Çetinkara, H.A.; Güder, H.S.

    2014-02-01

    Highlights: • DEA content significantly affected the crystal structure and the phase purity. • The films’ crystallite sizes increased with increasing DEA content. • Two different impurity levels were found for each film via R-T characteristics. • Under different illuminations, the n-Si/CZTS exhibited good photo-response. • The light on/off current ratios confirmed the photo-sensitivity of the junction. - Abstract: As a promising solar absorber, the Cu{sub 2}ZnSnS{sub 4} compound has been popular recently for the production of green and economical thin-film solar cells owing to the abundancy and non-toxicity of all the constituents. In this study, we have produced Cu{sub 2}ZnSnS{sub 4} films via the sol–gel technique. As a stabilizer, the effects of the diethanolamine on the properties of the films were investigated. The amount of diethanolamine significantly affected the crystal structure, crystallite sizes and phase purity of the films. X-ray diffraction and Raman spectroscopy analyses confirmed the formation of phase-pure CZTS films. It was found that the film produced by using 2 ml of diethanolamine in sol exhibited pure CZTS phase, compact and dense morphology and enhanced photo-sensitivity. Light on/off current ratio of the n-Si/Cu{sub 2}ZnSnS{sub 4} junction was found to be 47 under 100 mW/cm{sup 2} of illumination. Electrical activation energies of the films were investigated and the variations were attributed to delocalized phonon states generating from the presence of other phases and lattice defects.

  13. Simultaneous removal of NO and Hg{sup 0} over Ce-Cu modified V{sub 2}O{sub 5}/TiO{sub 2} based commercial SCR catalysts

    Energy Technology Data Exchange (ETDEWEB)

    Chi, Guilong [School of Energy & Environmental Engineering, Hebei University of Technology, Tianjin 300401 (China); College of Environmental Science & Engineering, Nankai University, Tianjin 300350 (China); Shen, Boxiong, E-mail: shenbx@nankai.edu.cn [School of Energy & Environmental Engineering, Hebei University of Technology, Tianjin 300401 (China); Yu, Ranran [School of Energy & Environmental Engineering, Hebei University of Technology, Tianjin 300401 (China); He, Chuan; Zhang, Xiao [College of Environmental Science & Engineering, Nankai University, Tianjin 300350 (China)

    2017-05-15

    Highlights: • Simultaneous removal of NO and Hg{sup 0} over the novel modified commercial SCR catalysts. • 7% Ce-1% Cu/SCR catalyst exhibited excellent activity of NO conversion and Hg{sup 0} oxidation. • 7% Ce-1% Cu/SCR catalyst showed higher resistance to SO{sub 2} and H{sub 2}O than other catalysts. • The synergistic interaction between Ce and Cu in the catalyst improved the activity greatly. - Abstract: A series of novel Ce-Cu modified V{sub 2}O{sub 5}/TiO{sub 2} based commercial SCR catalysts were prepared via ultrasonic-assisted impregnation method for simultaneous removal of NO and elemental mercury (Hg{sup 0}). Nitrogen adsorption, X-ray diffraction (XRD), temperature programmed reduction of H{sub 2} (H{sub 2}-TPR) and X-ray photoelectron spectroscopy (XPS) were used to characterize the catalysts. 7% Ce-1% Cu/SCR catalyst exhibited the highest NO conversion efficiency (>97%) at 200–400 °C, as well as the best Hg{sup 0} oxidation activity (>75%) at 150–350 °C among all the catalysts. The XPS and H{sub 2}-TPR results indicated that 7% Ce-1% Cu/SCR possess abundant chemisorbed oxygen and good redox ability, which was due to the strong synergy between Ce and Cu in the catalyst. The existence of the redox cycle of Ce{sup 4+} + Cu{sup 1+} ↔ Ce{sup 3+} + Cu{sup 2+} could greatly improve the catalytic activity. 7% Ce-1% Cu/SCR showed higher resistance to SO{sub 2} and H{sub 2}O than other catalysts. NO has a promoting effect on Hg{sup 0} oxidation. The Hg{sup 0} oxidation activity was inhibited by the injection of NH{sub 3}, which was due to the competitive adsorption and oxidized mercury could be reduced by ammonia at temperatures greater than 325 °C. Therefore, Hg{sup 0} oxidation could easily occurred at the outlet of SCR catalyst layer due to the consumption of NH{sub 3}.

  14. Lattice dynamics of ZnAl{sub 2}O{sub 4} and ZnGa{sub 2}O{sub 4} under high pressure

    Energy Technology Data Exchange (ETDEWEB)

    Lopez-Moreno, S.; Rodriguez-Hernandez, P.; Munoz, A. [Departamento de Fisica Fundamental II, MALTA Consolider Team, Instituto de Materiales y Nanotecnologia Universidad de La Laguna, La Laguna 38205, Tenerife (Spain); Romero, A.H. [CINVESTAV-Queretaro Libramiento Norponiente No 2000 Real de Juriquilla 76230 Queretaro, Qro (Mexico); Manjon, F.J. [Instituto de Diseno para la Fabricacion y Produccion Automatizada, MALTA Consolider Team, Universitat Politecnica de Valencia, 46022 Valencia (Spain); Errandonea, D. [Fundacion General de la Universidad de Valencia ICMUV, MALTA Consolider Team, Edificio de Investigacion, C/Dr. Moliner 50, Burjassot, 46100 Valencia (Spain); Rusu, E.; Ursaki, V.V. [Institute of Applied Physics, Academy of Sciences of Moldova, 2028 Chisinau (Moldova)

    2011-01-15

    In this work we present a first-principles density functional study of the vibrational properties of ZnAl{sub 2}O{sub 4} and ZnGa{sub 2}O{sub 4} as function of hydrostatic pressure. Based on our previous structural characterization of these two compounds under pressure, herewith, we report the pressure dependence on both systems of the vibrational modes for the cubic spinel structure, for the CaFe{sub 2}O{sub 4}-type structure (Pnma) in ZnAl{sub 2}O{sub 4} and for marokite (Pbcm) ZnGa{sub 2}O{sub 4}. Additionally we report a second order phase transition in ZnGa{sub 2}O{sub 4} from the marokite towards the CaTi{sub 2}O{sub 4}-type structure (Cmcm), for which we also calculate the pressure dependence of the vibrational modes at the {gamma} point. Our calculations are complemented with Raman scattering measurements up to 12 GPa that show a good overall agreement between our calculated and measured mode frequencies. (Copyright copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  15. Observation of reduced phase transition temperature in N-doped thermochromic film of monoclinic VO{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Wan, Meinan; Xiong, Mo [State Key Laboratory of Silicate Materials for Architectures, Wuhan University of Technology, Wuhan 430070 (China); Li, Neng, E-mail: lineng@whut.edu.cn [State Key Laboratory of Silicate Materials for Architectures, Wuhan University of Technology, Wuhan 430070 (China); Liu, Baoshun; Wang, Shuo [State Key Laboratory of Silicate Materials for Architectures, Wuhan University of Technology, Wuhan 430070 (China); Ching, Wai-Yim [Department of Physics and Astronomy, University of Missouri-Kansas City, Kansas City, MO 64110 (United States); Zhao, Xiujian, E-mail: opluse@whut.edu.cn [State Key Laboratory of Silicate Materials for Architectures, Wuhan University of Technology, Wuhan 430070 (China)

    2017-07-15

    Highlights: • N-doped VO{sub 2}(M1) thin films have been synthesized by annealing in NH{sub 3} atmosphere. • The phase purity, microstructure and optical property of VO{sub 2} thin film can be regulated by NH{sub 3} concentration. • First-principles calculations have been carried out to study the mechanism of N-doping on energy band structures of VO{sub 2}(M1). • The energy band gaps of VO{sub 2}(M1) are tuned by substitution N-doping or interstitial N-doping. - Abstract: Research on monoclinic (M1) phase of VO{sub 2} has attracted a great of interest for smart coating applications due to its exceptional thermochromic property. Herein, we report the results using a novel approach to synthesize N-doped VO{sub 2}(M1) thin films with high purity by heat treatment in NH{sub 3} atmosphere. The N dopant in the film can be regulated by varying NH{sub 3} concentration during the annealing process. We find that the N atoms are located at the interstitial sites or substitute oxygen atoms, and the V-N bonds in the VO{sub 2} thin films increase with NH{sub 3} concentration. The metal to insulator transition (MIT) temperature (τ{sub c,h}) of the VO{sub 2} thin film is effectively reduced from 80.0 to 62.9 °C, while the solar modulation efficiency (ΔT{sub sol}) and the modulation efficiency at 2000 nm (ΔT{sub 2000nm}) are 7.36% and 55.6% respectively. The band gap of N-doped VO{sub 2} thin films related to MIT (E{sub g1}) is estimated to be as low as 0.18–0.25 eV whereas the band gap associated with the visible transparency (E{sub g2}) is about 1.50–1.58 eV. Based on the highly accurate first-principles calculations, the E{sub g1} of VO{sub 2} (M1) is reduced after substituted or interstitial N-doping, while the E{sub g2} alters with the mode of N-doping, which is excellent agreement with experimental measurement.

  16. Preparation, properties and anticancer effects of mixed As{sub 4}S{sub 4}/ZnS nanoparticles capped by Poloxamer 407

    Energy Technology Data Exchange (ETDEWEB)

    Bujňáková, Z., E-mail: bujnakova@saske.sk [Institute of Geotechnics, Slovak Academy of Sciences, Watsonova 45, 04001 Košice (Slovakia); Baláž, M. [Institute of Geotechnics, Slovak Academy of Sciences, Watsonova 45, 04001 Košice (Slovakia); Zdurienčíková, M.; Sedlák, J. [Cancer Research Institute, BMC Slovak Academy of Sciences, Dúbravská 9, 84505 Bratislava (Slovakia); Čaplovičová, M. [STU Centre for Nanodiagnostics, Slovak University of Technology, Vazovova 5, 81243 Bratislava (Slovakia); Čaplovič, Ľ. [Faculty of Materials Science and Technology, Slovak University of Technology, Paulínska 16, 91724 Trnava (Slovakia); Dutková, E.; Zorkovská, A.; Turianicová, E.; Baláž, P. [Institute of Geotechnics, Slovak Academy of Sciences, Watsonova 45, 04001 Košice (Slovakia); Shpotyuk, O. [Scientific Research Company “Carat”, Stryjska 202, 79031 Lviv (Ukraine); Institute of Physics, Jan Dlugosz University, Armii Krajowej 13/15., 42200 Czestochowa (Poland); and others

    2017-02-01

    Arsenic sulfide compounds have a long history of application in a traditional medicine. In recent years, realgar has been studied as a promising drug in cancer treatment. In this study, the arsenic sulfide (As{sub 4}S{sub 4}) nanoparticles combined with zinc sulfide (ZnS) ones in different molar ratio have been prepared by a simple mechanochemical route in a planetary mill. The successful synthesis and structural properties were confirmed and followed via X-ray diffraction and high-resolution transmission electron microscopy measurements. The morphology of the particles was studied via scanning electron microscopy and transmission electron microscopy methods and the presence of nanocrystallites was verified. For biological tests, the prepared As{sub 4}S{sub 4}/ZnS nanoparticles were further milled in a circulation mill in a water solution of Poloxamer 407 (0.5 wt%), in order to cover the particles with this biocompatible copolymer and to obtain stable nanosuspensions with unimodal distribution. The average size of the particles in the nanosuspensions (~ 120 nm) was determined by photon cross-correlation spectroscopy method. Stability of the nanosuspensions was determined via particle size distribution and zeta potential measurements, confirming no physico-chemical changes for several months. Interestingly, with the increasing amount of ZnS in the sample, the stability was improved. The anti-cancer effects were tested on two melanoma cell lines, A375 and Bowes, with promising results, confirming increased efficiency of the samples containing both As{sub 4}S{sub 4} and ZnS nanocrystals. - Highlights: • Mixed As{sub 4}S{sub 4}/ZnS nanoparticles were prepared by dry milling in the first stage • Stable nanosuspensions of As{sub 4}S{sub 4}/ZnS nanoparticles capped by Poloxamer 407 were prepared by wet milling in the second stage • ZnS in the samples is beneficial: higher values of S{sub A}, stability, solubility and anticancer activity were improved.

  17. Li{sub 4}Ba[BN{sub 2}]{sub 2} - structure and vibrational spectra

    Energy Technology Data Exchange (ETDEWEB)

    Seidel, Stefan; Rodewald, Ute C.; Poettgen, Rainer [Institut fuer Anorganische und Analytische Chemie, Universitaet Muenster (Germany); Somer, Mehmet; Kiraz, Kamil [Chemistry Department, Koc University, Sariyer-Istanbul (Turkey)

    2017-12-13

    The nitridoborate Li{sub 4}Ba[BN{sub 2}]{sub 2} was synthesized from a 4:1 molar ratio of Li{sub 3}[BN]{sub 2} and Ba{sub 3}[BN{sub 2}]{sub 2} in an arc-welded niobium ampoule at a maximum annealing temperature of 1173 K. The structure was refined from single-crystal X-ray diffractometer data: new type, P1, a = 533.9(2), b = 585.0(3), c = 860.6(4) pm, α = 80.72(3), β = 73.84(6), γ = 89.87(4) , wR{sub 2} = 0.1196, 1429 F{sup 2} values, 50 variables. The Li{sub 4}Ba[BN{sub 2}]{sub 2} structure contains two crystallographically independent [BN{sub 2}]{sup 3-} units with 134 pm B-N distance, which are slightly bent: 178 for N2-B1-N1 and 175 for N4-B2-N3. Due to the high lithium content both [BN{sub 2}]{sup 3-} units have a strongly distorted coordination by 8Li{sup +} + 3Ba{sup 2+}. The four crystallographically independent lithium cations show distorted tetrahedral coordination by [BN{sub 2}]{sup 3-} units with Li-N distances ranging from 195 to 247 pm. IR and Raman spectra show the typical vibrations of the [BN{sub 2}] unit along with a well-resolved splitting of the ν({sup 10}B) and ν({sup 11}B) frequencies. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  18. Influence of the nitrate concentration and source in the incorporation of 14{sub C}O2 by the RuBP-carboxylase from wheat (triticum aestivum) and maize (zea mays); Influencia de la concentracion y fuente de nitrogeno en la incorporacion de 14{sub C}O2 por la RuBp-carboxilasa de trigo (triticum aewtivum) y maiz (zea mays)

    Energy Technology Data Exchange (ETDEWEB)

    Saez Angulo, R M; Gines Diaz, M J; Garcia Pineda, M D

    1982-07-01

    The effect of the concentration and source of nitrogen in the culture media has been studied regarding its influence in the activity of the RuBP-carboxylase from wheat and maize during the first month of development. Wheat and maize has been chosen as plants representatives of two different types of CO{sub 2} assimilation: C3 and M- respectively. Plants have been grown in hydroponic media and under temperature, humidity and nutrient salts control. A negative effect of NH{sub 4} has been observed in the enzymatic activity of wheat seedlings, being this effect more remarkable as NH{sub 4} concentration increases and as long the time of treatment. In our experimental conditions the most favorable source of nitrogen has been N0{sub 3}NH{sub 4}. The specific activity of the enzyme from wheat is about four times higher than in maize, even it decreases with time. This decreasing has not been observed in maize, with the exception of total absence of nitrogen in the media. We have not seen significant differences between the two photo periods which have been tested. Also, no differences have been found in the enzyme activities at the different NO{sub 3}NH{sub 4} concentrations assayed, and it seems that RuBP-carboxylase metabolism is only affected in the case of absolute stress. (Author) 20 refs.

  19. Structure of restacked MoS{sub 2} and WS{sub 2} elucidated by electron crystallography

    Energy Technology Data Exchange (ETDEWEB)

    Heising, J; Kanatzidis, M G

    1999-02-03

    There has been a lot of confusion about the nature of restacked MoS{sub 2} and WS{sub 2}. The structure has been proposed to be trigonal TiS{sub 2} type with octahedral M{sup 4} and called 1T-MoS{sub 2}. The presence of a distortion in the metal plane that gives rise to a superstructure has been suggested. Electron crystallographic studies on small (submicron) single crystal domains of restacked WS{sub 2} and MoS{sub 2} have been performed to solve their superstructure. It was shown that what initially seems to be a trigonal crystal is actually a triplet of three individual orthorhombic crystals. Using two-dimensional hk0 data from films for both triple and single crystals the authors calculated corresponding Patterson projections, which reveal a severe distortion in the Mo/W plane, forming infinite zigzag chains. The projection of the structure suggests M-M distances of 2.92 and 2.74 {angstrom} for MoS{sub 2} and Ws{sub 2}, respectively. Least-squares refinement from the single-crystal data gives R{sub 1} = 13.3% for WS{sub 2} and R{sub 1} = 15.3% for MoS{sub 2}. Therefore, it is proposed that restacked MoS{sub 2} and WS{sub 2} are not 1T form but rather WTe{sub 2} type.

  20. Effect of cupric salts (Cu (NO{sub 3}){sub 2}, CuSO4{sub ,} Cu(CH{sub 3}COO){sub 2}) on Cu{sub 2}(OH)PO{sub 4} morphology for photocatalytic degradation of 2,4-dichlorophenol under near-infrared light irradiation

    Energy Technology Data Exchange (ETDEWEB)

    Hu, Chao; Li, Pei; Zhang, Wei; Che, Yanhao; Sun, Yaxin; Chi, Fangli; Ran, Songlin; Liu, Xianguo; Lv, Yaohui, E-mail: yaohui2015@163.com [School of Materials Science and Engineering, Anhui Key Laboratory of Metal Materials and Processing, Anhui University of Technology (China)

    2017-03-15

    Cu{sub 2}(OH)PO{sub 4} microstructures were synthesized by the hydrothermal method using three different types cupric salts (Cu (NO{sub 3}){sub 2}, CuSO{sub 4}, Cu(CH{sub 3}COO){sub 2}) as raw materials. The X-ray diffraction (XRD), scanning electron microscopy (SEM) and UV-visible-NIR absorption spectra were used to characterize the as-obtained products. The different anions (SO{sub 4}{sup 2-}, CH{sub 3}COO-, NO{sub 3-}) have different shapes and polarities, which can generate different interactions in reaction bath, induced the difference of structure and morphology of the prepared Cu{sub 2}(OH)PO{sub 4}. The Cu{sub 2}(OH)PO{sub 4} microstructures prepared form Cu(NO{sub 3}){sub 2} ·3H{sub 2}O showed the best photocatalytic activity induced by near-infrared light to degrade 2,4-dichlorophenol (2,4-DCP) solution. Our work suggests that the active morphological surfaces as well as different coordination environments for the metal ions has an important influence on the photocatalytic performance of Cu{sub 2}(OH)PO{sub 4} microstructure. (author)

  1. Ca{sub 2−x}Li{sub 2x}GeO{sub 4} solid solutions. Chemical composition range and flux crystal growth

    Energy Technology Data Exchange (ETDEWEB)

    Ivanov, V.A. [N.I. Lobachevsky State University of Nizhni Novgorod, Nizhni Novgorod, 603950 (Russian Federation); Marychev, M.O., E-mail: marychev@yandex.ru [N.I. Lobachevsky State University of Nizhni Novgorod, Nizhni Novgorod, 603950 (Russian Federation); Andreev, P.V.; Lykov, V.A.; Faddeev, M.A. [N.I. Lobachevsky State University of Nizhni Novgorod, Nizhni Novgorod, 603950 (Russian Federation); Koseva, I. [Bulgarian Academy of Science, Institute of General and Inorganic Chemistry, BU-1113 Sofia (Bulgaria); Nikolov, V. [N.I. Lobachevsky State University of Nizhni Novgorod, Nizhni Novgorod, 603950 (Russian Federation)

    2015-11-01

    A series of Ca{sub 2−x}Li{sub 2x}GeO{sub 4} specimens with 0 < 2x < 2, were synthesized by the classical solid state method. X-ray analysis revealed that for 0 < 2x < 0.6 only Ca{sub 2−x}Li{sub 2x}GeO{sub 4} solid solutions of Ca{sub 2}GeO{sub 4} structure crystallized. The cell parameters of these solid solutions linearly decreased upon increasing the lithium concentration, which means that the solutions are in accordance with the Vegard's law. For 2x > 0.6 the specimens contained two phases: (i) Ca{sub 2−x}Li{sub 2x}GeO{sub 4} solid solutions with maximum lithium concentration approximately equal to that for 2x = 0.6 and minimum values of the cell parameters and (ii) Li{sub 2}CaGeO{sub 4} phase. Li{sub 2}O·MoO{sub 3}–Ca{sub 2}GeO{sub 4} high-temperature solutions were used to grow Ca{sub 2−x}Li{sub 2x}GeO{sub 4} solid solutions and Li{sub 2}CaGeO{sub 4} single crystals by the high temperature solution (flux) method. Li{sub 2}CaGeO{sub 4} crystals were grown in the concentration range 8–26 wt. % Ca{sub 2}GeO{sub 4} in the temperature range 830–980 °C. Crystals with chemical compositions of the Ca{sub 2−x}Li{sub 2x}GeO{sub 4} solid solutions with different Li concentrations were grown in the concentration range 26–40 wt. % Ca{sub 2}GeO{sub 4} in the temperature range 980–1090 °C. - Highlights: • Ca{sub 2−x}Li{sub 2x}GeO{sub 4} solid solutions are established for the first time. • The Li concentration range into the solutions is between 0 and 0.6. • The solid solutions are in accordance to Vegard's law. • Suitable solutions are found out for Ca{sub 2−x}Li{sub 2x}GeO{sub 4} and Li{sub 2}CaGeO{sub 4} crystal growth.

  2. New crystals of the CsHSO{sub 4}–CsH{sub 2}PO{sub 4}–H{sub 2}O system

    Energy Technology Data Exchange (ETDEWEB)

    Makarova, I. P., E-mail: makarova@crys.ras.ru; Grebenev, V. V.; Komornikov, V. A.; Selezneva, E. V. [Russian Academy of Sciences, Shubnikov Institute of Crystallography, Federal Scientific Research Centre “Crystallography and Photonics,” (Russian Federation)

    2016-11-15

    Cs{sub 6}H(HSO{sub 4}){sub 3}(H{sub 2}PO{sub 4}){sub 4} crystals, grown for the first time based on an analysis of the phase diagram of the CsHSO{sub 4}–CsH{sub 2}PO{sub 4}–H{sub 2}O ternary system, have been investigated by structural analysis using synchrotron radiation. The atomic structure of the crystals is determined and its specific features are analyzed.

  3. Synthesis of ZnO nanorods by spray pyrolysis for H{sub 2}S gas sensor

    Energy Technology Data Exchange (ETDEWEB)

    Shinde, S.D.; Patil, G.E. [Materials Research Lab., K.T.H.M. College, Nashik 422 005 (India); Kajale, D.D. [Materials Research Lab., Arts, Commerce and Science College, Nandgaon 423 106 (India); Gaikwad, V.B. [Materials Research Lab., K.T.H.M. College, Nashik 422 005 (India); Jain, G.H., E-mail: gotanjain@rediffmail.com [Materials Research Lab., K.T.H.M. College, Nashik 422 005 (India)

    2012-07-05

    Highlights: Black-Right-Pointing-Pointer Hexagonal pillar shaped ZnO nanorods with different sizes have been successfully synthesized by spray pyrolysis technique. Black-Right-Pointing-Pointer ZnO nanorods thin films showed much better sensitivity and stability than the conventional materials to H{sub 2}S gas (100 ppm) at 50 Degree-Sign C. Black-Right-Pointing-Pointer This ZnO thin film has potential in application of room temperature H{sub 2}S gas sensing. - Abstract: Hexagonal pillar shaped ZnO nanorods with different sizes have been successfully synthesized by spray pyrolysis technique (SPT). The equal amount of methanol and water is used as a solvent to dissolve the AR grade Zinc acetate for precursor solution. This solution is sprayed on to the glass substrate heated at 350 Degree-Sign C. The films were characterized by ultra-violet spectroscopy (UV), X-ray diffraction (XRD), field emission scanning electron microscopy (FESEM) and transmission electron microscopy (TEM). The deposition of thin films results in a layer comprising well-shaped hexagonal ZnO nanorods with diameter of 90-120 nm and length of up to 200 nm. The gas sensing properties of these films have been investigated for various interfering gases such as CO{sub 2}, CO, ethanol, NH{sub 3} and H{sub 2}S, etc. at operating temperature from 30 Degree-Sign (room temperature) to 450 Degree-Sign C. The results indicate that the ZnO nanorods thin films showed much better sensitivity and stability than the conventional materials to H{sub 2}S gas (100 ppm) at 50 Degree-Sign C. The hexagonal pillar shaped ZnO nanorods can improve the sensitivity and selectivity of the sensors.

  4. Structure and optical properties of thin As{sub 2}S{sub 3}-In{sub 2}S{sub 3} films

    Energy Technology Data Exchange (ETDEWEB)

    Todorov, R; Pirov, J; Petkov, K [Institute of Optical Materials and Technologies ' Acad. J. Malinowski' , Bulgarian Academy of Sciences, Acad. G. Bonchev Str., bl.109, 1113 Sofia (Bulgaria); Tsankov, D, E-mail: rossen@clf.bas.bg [Institute of Organic Chemistry with Centre of Phytochemistry, Bulgarian Academy of Sciences, Acad. G. Bonchev St. bl.9, 1113 Sofia (Bulgaria)

    2011-08-03

    This paper deals with the optical properties of thin As{sub 2}S{sub 3}-In{sub 2}S{sub 3} films. The thin layers were deposited by thermal co-evaporation of As{sub 2}S{sub 3} and In{sub 2}S{sub 3}. The composition of the coatings was controlled by x-ray microanalysis; it was found to be close to the expected one. The refractive index n and optical band gap E{sub g}{sup opt} were calculated from the transmittance and reflectance spectra. The results showed that the refractive index of thin As-S films is not affected by the addition of 1 at% indium and it increases from 2.46 to 2.58 for thin film with 13 at% In. A decrease in the changes in the refractive index, {Delta}n, after exposure to light or annealing with addition of indium in arsenic sulfide is observed. To explain the influence of the indium on the photoinduced changes in the optical properties of thin As-S-In films, the glass structure was investigated by infrared spectroscopy. The calculated values of the optical constants were compared with those obtained from ellipsometric measurements.

  5. Attapulgite-CeO{sub 2}/MoS{sub 2} ternary nanocomposite for photocatalytic oxidative desulfurization

    Energy Technology Data Exchange (ETDEWEB)

    Li, Xiazhang, E-mail: lixiazhang509@163.com [Jiangsu Key Laboratory of Advanced Catalytic Materials and Technology, School of Petrochemical Engineering, Changzhou University, Changzhou 213164 (China); Jiangsu Key Laboratory for Environment Functional Materials, Suzhou University of Science and Technology, Suzhou 215009 (China); W.M.Keck Center for Advanced Microscopy and Microanalysis, University of Delaware, Newark, DE 19716 (United States); Zhang, Zuosong [School of Materials Science and Engineering, Changzhou University, Changzhou 213164 (China); Yao, Chao [Jiangsu Key Laboratory of Advanced Catalytic Materials and Technology, School of Petrochemical Engineering, Changzhou University, Changzhou 213164 (China); Lu, Xiaowang [School of Materials Science and Engineering, Changzhou University, Changzhou 213164 (China); Zhao, Xiaobing [School of Materials Science and Engineering, Changzhou University, Changzhou 213164 (China); Jiangsu Key Laboratory for Environment Functional Materials, Suzhou University of Science and Technology, Suzhou 215009 (China); Ni, Chaoying [W.M.Keck Center for Advanced Microscopy and Microanalysis, University of Delaware, Newark, DE 19716 (United States)

    2016-02-28

    Graphical abstract: - Highlights: • Novel attapulgite(ATP)-CeO{sub 2}/MoS{sub 2} ternary nanocomposites were fabricated. • ATP possessed outstanding adsorption property and enhanced the stability of the network structure. • CeO{sub 2}/MoS{sub 2} couples facilitated the separation of photo-induced electrons and holes. • Mass ratio of CeO{sub 2}/MoS{sub 2} influenced the photocatalytic oxidation desulfurization. - Abstract: Novel attapulgite(ATP)-CeO{sub 2}/MoS{sub 2} ternary nanocomposites were synthesized by microwave assisted assembly method. The structures of the nanocomposites were characterized by XRD, FT-IR, UV–vis, XPS and in situ TEM. The photocatalytic activities of ATP-CeO{sub 2}/MoS{sub 2} composites were investigated by degradating dibenzothiophene (DBT) in gasoline under visible light irradiation. The effect of the mass ratio of CeO{sub 2} to MoS{sub 2} on photocatalytic activity was investigated. The results indicate that the three-dimensional network structure is firmly constructed by ATP skeleton, CeO{sub 2} particles and MoS{sub 2} nanosheet which effectively increase the surface area of the composites and promote the separation of electrons and holes by resulting electronic transmission channels of multi-channel in space. The degradation rate of DBT can reach 95% under 3 h irradiation when the mass ratio of CeO{sub 2}/MoS{sub 2} is 4/10. A plausible mechanism for the photocatalytic oxidative desulfurization of this nanocomposite is put forward.

  6. Corona discharge experiments in admixtures of N{sub 2} and CH{sub 4}: a laboratory simulation of Titan's atmosphere

    Energy Technology Data Exchange (ETDEWEB)

    Horvath, G; Skalny, J D; Klas, M; Zahoran, M [Department of Experimental Physics, Comenius University, Mlynska dolina F-2, 842 48 Bratislava (Slovakia); Mason, N J [Department of Physics and Astronomy, The Open University, Walton Hall, MK7 6AA, Milton Keynes (United Kingdom); Vladoiu, R; Manole, M [Ovidius University Constanta, B - dul Mamaia 124, 900527 Constanta (Romania)], E-mail: horeszka@gmail.com

    2009-08-15

    A positive corona discharge fed by a N{sub 2} : CH{sub 4} mixture (98 : 2) at atmospheric pressure and ambient temperature has been studied as a laboratory mimic of the chemical processes occurring in the atmosphere of Titan, Saturn's largest moon. In situ measurements of UV and IR transmission spectra within the discharge have shown that the main chemical product is C{sub 2}H{sub 2}, produced by dissociation of CH{sub 4}, with small but significant traces of ethane and HCN, all species that have been detected in Titan's atmosphere. A small amount (0.2%) of CH{sub 4} was decomposed after 12 min of treatment requiring an average energy of 2.7 kWh g{sup -1}. After 14 min the discharge was terminated due to the formation of a solid yellow deposit on the central wire electrode. Such a deposit is similar to that observed in other discharges and is believed to be an analogue of the aerosol and dust observed in Titan's atmosphere and is composed of chemical species commonly known as 'tholins'. We have also explored the electrical properties of the discharge. The admixture of methane into nitrogen caused an increase in the onset voltage of the discharge and consequently led to a reduction in the measured discharge current.

  7. Etching process optimization using NH{sub 4}Cl aqueous solution to texture ZnO:Al films for efficient light trapping in flexible thin film solar cells

    Energy Technology Data Exchange (ETDEWEB)

    Fernandez, S., E-mail: susanamaria.fernandez@ciemat.es [CIEMAT, Departamento de Energias Renovables, Madrid (Spain); Abril, O. de [ISOM and Departamento de Fisica Aplicada, Escuela Tecnica Superior de Ingenieros de Telecomunicacion, Universidad Politecnica de Madrid, Ciudad Universitaria s/n, 28040 Madrid (Spain); Naranjo, F.B. [Grupo de Ingenieria Fotonica, Universidad de Alcala, Departamento de Electronica, Alcala de Henares, Madrid (Spain); Gandia, J.J. [CIEMAT, Departamento de Energias Renovables, Madrid (Spain)

    2012-04-02

    0.5 {mu}m-thick aluminum-doped zinc oxide (ZnO:Al) films were deposited at 100 Degree-Sign C on polyethylene terephthalate substrates by Radio Frequency magnetron sputtering. The as-deposited films were compact and dense, showing grain sizes of 32.0 {+-} 6.4 nm and resistivities of (8.5 {+-} 0.7) Multiplication-Sign 10{sup -4} {Omega} cm. The average transmittance in the visible wavelength range of the structure ZnO:Al/PET was around 77%. The capability of a novel two-step chemical etching using diluted NH{sub 4}Cl aqueous solution to achieve efficient textured surfaces for light trapping was analyzed. The results indicated that both the aqueous solution and the etching method resulted appropriated to obtain etched surfaces with a surface roughness of 32 {+-} 5 nm, haze factors at 500 nm of 9% and light scattering at angles up to 50 Degree-Sign . To validate all these results, a commercially ITO coated PET substrate was used for comparison.

  8. Ferroelectric phase transition in hydrogen-bonded 2-aminopyridine phosphate (NC sub 4 H sub 4 NH sub 2)centre dot H sub 3 PO sub 4

    CERN Document Server

    Czapla, Z; Waskowska, A

    2003-01-01

    A new crystal of 2-aminopyridine phosphate (NC sub 4 H sub 4 NH sub 2)centre dot H sub 3 PO sub 4 has been grown and its x-ray structure and physical properties were studied. At room temperature the crystals are monoclinic, space group C2/c. The flat 2-aminopyridine cations are hydrogen bonded to the anionic [PO sub 4 ] groups. The interesting feature of the crystal structure is the three-dimensional network of hydrogen bonds including, among others, two strong, symmetrical O centre dot centre dot centre dot H, H centre dot centre dot centre dot O interactions with disordered proton locations. Symmetrically related PO sub 4 anions linked through these protons form infinite (PO sub 4) subinfinity chains along the crystal a-axis. The anomalies in the temperature dependence of the electric permittivity showed that the crystal undergoes ferroelectric phase transition at T sub c = 103.5 K. The spontaneous polarization takes place along the crystal a-axis, being parallel to the chains of the hydrogen-bonded PO sub ...

  9. A high performance hydrogen sulfide gas sensor based on porous α-Fe{sub 2}O{sub 3} operates at room-temperature

    Energy Technology Data Exchange (ETDEWEB)

    Huang, Yanwu; Chen, Weimei; Zhang, Shouchao; Kuang, Zhong; Ao, Dongyi [School of Physical Electronics, University of Electronic Science and Technology of China, Chengdu, 610054 (China); Alkurd, Nooraldeen Rafat; Zhou, Weilie [Advanced Materials Research Institute, University of New Orleans, New Orleans, LA 70148 (United States); Liu, Wei [School of Physical Electronics, University of Electronic Science and Technology of China, Chengdu, 610054 (China); Shen, Wenzhong [Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan, 030001 (China); Li, Zhijie, E-mail: zhijieli@uestc.edu.cn [School of Physical Electronics, University of Electronic Science and Technology of China, Chengdu, 610054 (China)

    2015-10-01

    Highlights: • Novel porous α-Fe{sub 2}O{sub 3} nanoparticles were prepared by a facile hydrothermal method. • The sensor based on porous α-Fe{sub 2}O{sub 3} exhibits high sensitivity towards H{sub 2}S gas. • The detection limit towards H{sub 2}S gas was as low as 50 ppb at room temperature. • The sensor exhibits excellent selectivity against other toxic and noxious gases. - Abstract: Porous α-Fe{sub 2}O{sub 3} nanoparticles were synthesized by simple annealing of β-FeOOH precursor derived from a facile hydrothermal route, the structures and morphologies of the as-prepared product were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM) and transmission electron microscopy (TEM). The results showed that the average crystallite size of the obtained porous α-Fe{sub 2}O{sub 3} was 34 nm and exits numerous irregularly distributed pores with a diameter varying from 2 nm to 10 nm on the particle surface. The gas-sensing properties of the sensor based on porous α-Fe{sub 2}O{sub 3} nanoparticles were investigated, and the result showed that the sensor exhibited a high performance in hydrogen sulfide (H{sub 2}S) detection at room temperature. The highest sensitivity reached 38.4 for 100 ppm H{sub 2}S, and the detection limit was as low as 50 ppb. In addition, the response of the sensor towards other gases including C{sub 2}H{sub 5}OH, CO, H{sub 2} and NH{sub 3} indicates the sensor has an excellent selectivity to detection H{sub 2}S gas. Finally, the sensing mechanism of the sensor towards H{sub 2}S was also discussed.

  10. Application of nitrogen-doped TiO{sub 2} nano-tubes in dye-sensitized solar cells

    Energy Technology Data Exchange (ETDEWEB)

    Tran, Vy Anh; Truong, Trieu Thinh; Phan, Thu Anh Pham; Nguyen, Trang Ngoc [Faculty of Chemistry, University of Science, Vietnam National University, Ho Chi Minh City (Viet Nam); Huynh, Tuan Van [Faculty of Physics and Engineering Physics, University of Science, Vietnam National University, Ho Chi Minh City (Viet Nam); Agresti, Antonio; Pescetelli, Sara [CHOSE (Centre for Hybrid and Organic Solar Energy), Department of Electronic Engineering, University of Rome Tor Vergata (Italy); Le, Tien Khoa [Faculty of Chemistry, University of Science, Vietnam National University, Ho Chi Minh City (Viet Nam); Di Carlo, Aldo [CHOSE (Centre for Hybrid and Organic Solar Energy), Department of Electronic Engineering, University of Rome Tor Vergata (Italy); Lund, Torben [Department of Science and Environment, Roskilde University, DK-4000 (Denmark); Le, So-Nhu [Faculty of Chemistry, University of Science, Vietnam National University, Ho Chi Minh City (Viet Nam); Nguyen, Phuong Tuyet, E-mail: ngtuyetphuong@gmail.com [Faculty of Chemistry, University of Science, Vietnam National University, Ho Chi Minh City (Viet Nam)

    2017-03-31

    Highlights: • N-doped TiO{sub 2} nanotubes are synthesized by alkaline hydrothermal and reflux method. • Formation of TiO{sub 2} nanotube morphology and anatase phase is shown by TEM, XRD, Raman. • Coordination of NH{sub 4}{sup +} via Ti−O−NH{sub 4}{sup +} or H{sub 4}N{sup +}−Ti−O bonds is indicated by FT-IR and XPS. • Blocking effect of N-doped toward electron transfer on TiO{sub 2} anode is studied by CV. • N-doped TiO{sub 2} improved DSC performance up to 30–40% mainly due to an increase in J{sub sc}. - Abstract: Our research aimed to improve the overall energy conversion efficiency of DSCs by applying nitrogen-doped TiO{sub 2} nano-tubes (N-TNT) for the preparation of DSCs photo-anodes. The none-doped TiO{sub 2} nano-tubes (TNTs) were synthesized by alkaline hydrothermal treatment of Degussa P25 TiO{sub 2} particles in 10 M NaOH. The nano-tubes were N-doped by reflux in various concentrations of NH{sub 4}NO{sub 3}. The effects of nitrogen doping on the structure, morphology, and crystallography of N-TNT were analyzed by transmission electron microscopy (TEM), infrared spectroscopy (IR), Raman spectroscopy, and X-ray photoelectron spectra (XPS). DSCs fabricated with doped N-TNT and TNT was characterized by J-V measurements. Results showed that nitrogen doping significantly enhanced the efficiency of N-TNT cells, reaching the optimum value (η = 7.36%) with 2 M nitrogen dopant, compared to η = 4.75% of TNT cells. The high efficiency of the N-TNT cells was attributed to increased current density due to the reduction of dark current in the DSCs.

  11. New uranium chalcoantimonates, RbU{sub 2}SbS{sub 8} and KU{sub 2}SbSe{sub 8}, with a polar noncentrosymmetric structure

    Energy Technology Data Exchange (ETDEWEB)

    Choi, K S; Kanatzidis, M G

    1999-09-01

    The new compounds, RbU{sub 2}SbS{sub 8} and KU{sub 2}SbSe{sub 8}, were prepared as golden-black, blocklike crystals by the polychalcogenide molten flux method. RbU{sub 2}SbS{sub 8} has a two-dimensional character with layers running perpendicular to the c-axis. The coordination geometry around the U{sup 4+} atoms is best described as a bicapped trigonal prism. The trigonal prisms share triangular faces with neighboring prisms, forming one-dimensional columns along the a-axis. The columns are then joined to construct sheets by sharing capping S atoms. Sb{sup 3+} ions are sitting at the center of a slightly distorted seesaw coordination environment (CN = 4). Rb{sup +} ions are stabilized in 8-coordinate bicapped trigonal prismatic sites. KU{sub 2}SbSe{sub 8} has essentially the same structure as RbU{sub 2}SbS{sub 8}. However, Sb{sup 3+} and K{sup +} ions appear disordered in every other layer resulting in a different unit cell. RbU{sub 2}SbS{sub 8} is a semiconductor with a band gap of 1.38 eV. The band gap of KU{sub 2}SbSe{sub 8} could not be determined precisely due to the presence of overlapping intense f-f transitions in the region (0.5--1.1 eV). The Raman spectra show the disulfide stretching vibration in RbU{sub 2}SbS{sub 8} at 479 cm{sup {minus}1} and the diselenide stretching vibration in KU{sub 2}SbSe{sub 8} at 252 cm{sup {minus}1}. Magnetic susceptibility measurements indicate the presence of U{sup 4+} centers in the compounds. The compounds do not melt below 1,000 C under vacuum.

  12. LiV<sub>2sub>O>4sub>: A heavy fermion transition metal oxide

    Energy Technology Data Exchange (ETDEWEB)

    Kondo, Shinichiro [Iowa State Univ., Ames, IA (United States)

    1999-02-12

    The format of this dissertation is as follows. In the remainder of Chapter 1, brief introductions and reviews are given to the topics of frustration, heavy fermions and spinels including the precedent work of LiV<sub>2sub>O>4sub>. In Chapter 2, as a general overview of this work the important publication in Physical Review Letters by the author of this dissertation and collaborators regarding the discovery of the heavy fermion behavior in LiV<sub>2sub>O>4sub> is introduced [removed for separate processing]. The preparation methods employed by the author for nine LiV<sub>2sub>O>4sub> and two Li<sub>1+xsub>Ti>2-xsub>O>4sub> (x = 0 and 1/3) polycrystalline samples are introduced in Chapter 3. The subsequent structural characterization of the LiV<sub>2sub>O>4sub> and Li<sub>1+xsub>T>2-xsub>O>4sub> samples was done by the author using thermogravimetric analysis (TGA), x-ray diffraction measurements and their structural refinements by the Rietveld analysis. The results of the characterization are detailed in Chapter 3. In Chapter 4 magnetization measurements carried out by the author are detailed. In Chapter 5, after briefly discussing the resistivity measurement results including the single-crystal work by Rogers et al., for the purpose of clear characterization of LiV<sub>2sub>O>4sub> it is of great importance to introduce in the following chapters the experiments and subsequent data analyses done by his collaborators. Heat capacity measurements (Chapter 6) were carried out and analyzed by Dr. C.A. Swenson, and modeled theoretically by Dr. D.C. Johnston. In Chapter 7 a thermal expansion study using neutron diffraction by Dr. O. Chmaissem et al. and capacitance dilatometry measurements by Dr. C.A. Swenson are introduced. The data analyses for the thermal expansion study were mainly done by Dr. O. Chmaissem (for neutron diffraction) and Dr. C.A. Swendon (for dilatometry), with assistances by Dr. J

  13. Solid-phase thermal decomposition of 2,4-dinitroimidazole (2,4-DNI)

    Energy Technology Data Exchange (ETDEWEB)

    Minier, L.; Behrens, R. Jr. [Rome Astronomical Observatory (Italy). Space Physics Research Center; Bulusu, S. [Army Armament Research and Development Command, Dover, NJ (United States). Energetic Materials Div.

    1996-12-31

    The solid-phase thermal decomposition of the insensitive energetic nitroaromatic heterocycle 2,4-dinitroimidazole (2,4-DNI: mp 265--274C) is studied utilizing simultaneous thermogravimetric modulated beam mass spectrometry (STMBMS) between 200 and 247C. The pyrolysis products have been identified using perdeuterated and {sup 15}N-labeled isotopomers. The products consist of low molecular-weight gases and a thermally stable solid residue. The major gaseous products are NO, CO{sub 2}, CO, N{sub 2}, HNCO and H{sub 2}O. Minor gaseous products are HCN, C{sub 2}N{sub 2}, NO{sub 2}, C{sub 3}H{sub 4}N{sub 2}, C{sub 3}H{sub 3}N{sub 3}O and NH{sub 3}. The elemental formula of the residue is C{sub 2}HN{sub 2}O and FTIR analysis suggests that it is polyurea- and polycarbamate-like in nature. Rates of formation of the gaseous products and their respective quantities have been determined for a typical isothermal decomposition experiment at 235C. The temporal behaviors of the gas formation rates indicate that the overall decomposition is characterized by a sequence of four events; (1) an early decomposition period induced by impurities and water, (2) an induction period where C0{sub 2} and NO are the primary products formed at relatively constant rates, (3) an autoacceleratory period that peaks when the sample is depleted and (4) a final period in which the residue decomposes. Arrhenius parameters for the induction period are E{sub a} = 46.9 {plus_minus} 0.7 kcal/mol and Log(A) = 16.3 {plus_minus} 0.3. Decomposition pathways that are consistent with the data are presented.

  14. Promotion of redox and stability features of doped Ce–W–Ti for NH{sub 3}-SCR reaction over a wide temperature range

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, Kun [State Key Laboratory for Oxo Synthesis and Selective Oxidation, National Engineering Research Center for Fine Petrochemical Intermediates, Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences, Lanzhou 730000 (China); Key laboratory of Oil & Gas Fine Chemical, Ministry of Education, College of Chemistry and Chemical Engineering, Xinjiang University, Urumqi 830046 (China); Han, Weiliang; Lu, Gongxuan [State Key Laboratory for Oxo Synthesis and Selective Oxidation, National Engineering Research Center for Fine Petrochemical Intermediates, Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences, Lanzhou 730000 (China); Lu, Jiangyin, E-mail: jiangyinlu6410@163.com [Key laboratory of Oil & Gas Fine Chemical, Ministry of Education, College of Chemistry and Chemical Engineering, Xinjiang University, Urumqi 830046 (China); Tang, Zhicheng, E-mail: tangzhicheng@licp.cas.cn [State Key Laboratory for Oxo Synthesis and Selective Oxidation, National Engineering Research Center for Fine Petrochemical Intermediates, Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences, Lanzhou 730000 (China); Zhen, Xinping [Key laboratory of Oil & Gas Fine Chemical, Ministry of Education, College of Chemistry and Chemical Engineering, Xinjiang University, Urumqi 830046 (China)

    2016-08-30

    Graphical abstract: In this study, different transition metals were introduced into Ce–W–Ti catalyst in order to promote the low temperature activity. The Cu/Ce–W–Ti catalyst prepared via a co-precipitation method displayed more excellent performance in the wide temperature range (260–400 °C). - Highlights: • Redox ability of Ce–W–Ti was enhanced by introduction of CuO. • The optimum catalyst provided high activity and broad operation window. • Cu/Ce–W–Ti presents an adequate tolerance to SO{sub 2} and hydrothermal aging. - Abstract: In this study, transition metals Co, Mn, and Cu were introduced into a Ce–W–Ti catalyst to promote low-temperature catalytic activity. Among these metal-modified M/Ce–W–Ti catalysts (M represents Co, Mn, or Cu), the Cu/Ce–W–Ti catalyst with an optimized Cu content of 5 wt.% exhibited more than 90% conversion of nitrogen oxide (NO{sub x}) in the selective catalytic reduction by NH{sub 3} over a wide temperature range (260–400 °C). This catalyst likewise exhibited higher resistance to SO{sub 2} gas and water vapor under severe test conditions. On the basis of the characterization results by powder X-ray diffraction and X-ray photoelectron spectroscopy, we concluded that the superior catalytic properties of the Cu/Ce–W–Ti catalyst could be attributed to the highly dispersed Cu species, which increased the contents of Ce{sup 3+} species and adsorbed oxygen species in the catalysts. In addition, the NH{sub 3} temperature-programmed desorption results demonstrated that the Cu species doped into the Ce–W–Ti catalysts optimized surface acid content.

  15. Theoretical estimates of the anapole magnetizabilities of C{sub 4}H{sub 4}X{sub 2} cyclic molecules for X=O, S, Se, and Te

    Energy Technology Data Exchange (ETDEWEB)

    Pagola, G. I.; Ferraro, M. B. [Departamento de Física, Facultad de Ciencias Exactas y Naturales, and IFIBA, CONICET, Universidad de Buenos Aires, Ciudad Universitaria, Pab. I, (1428) Buenos Aires (Argentina); Provasi, P. F. [Departamento de Física, Northeastern University, Av. Libertad 5500, W3400 AAS, Corrientes (Argentina); Pelloni, S.; Lazzeretti, P., E-mail: lazzeret@unimo.it [Dipartimento di Chimica, Università degli Studi di Modena e Reggio Emilia, via G. Campi 183, 41100 Modena (Italy)

    2014-09-07

    Calculations have been carried out for C{sub 4}H{sub 4}X{sub 2} cyclic molecules, with X=O, S, Se, and Te, characterized by the presence of magnetic-field induced toroidal electron currents and associated orbital anapole moments. The orbital anapole induced by a static nonuniform magnetic field B, with uniform curl C=∇×B, is rationalized via a second-rank anapole magnetizability tensor a{sub αβ}, defined as minus the second derivative of the second-order interaction energy with respect to the components C{sub α} and B{sub β}. The average anapole magnetizability a{sup ¯} equals −χ{sup ¯}, the pseudoscalar obtained by spatial averaging of the dipole-quadrupole magnetizability χ{sub α,βγ}. It has different sign for D and L enantiomeric systems and can therefore be used for chiral discrimination. Therefore, in an isotropic chiral medium, a homogeneous magnetic field induces an electronic anapole A{sub α}, having the same magnitude, but opposite sign, for two enantiomorphs.

  16. Short-length and high-density TiO{sub 2} nanorod arrays for the efficient charge separation interface in perovskite solar cells

    Energy Technology Data Exchange (ETDEWEB)

    Xiao, Guannan; Shi, Chengwu, E-mail: shicw506@foxmail.com; Zhang, Zhengguo; Li, Nannan; Li, Long

    2017-05-15

    The TiO{sub 2} nanorod arrays with the length of 70 nm, the diameter of 20 nm, and the areal density of 1000 µm{sup −2} were firstly prepared by the hydrothermal method using the aqueous grown solution of 38 mM titanium isopropoxide and 6 M hydrochloric acid at 170 °C for 60 min. Over-500 nm-thickness CH{sub 3}NH{sub 3}PbI{sub 3−x}Br{sub x} absorber layers were successfully obtained by sequential deposition routes using 1.7 M PbI{sub 2}·DMSO complex precursor solution and 0.465 M isopropanol solution of the methylammonium halide mixture with the molar ratio of CH{sub 3}NH{sub 3}I/CH{sub 3}NH{sub 3}Br=85/15. The perovskite solar cells based on the TiO{sub 2} nanorod array and 560 nm-thickness CH{sub 3}NH{sub 3}PbI{sub 3−x}Br{sub x} absorber layer exhibited the best photoelectric conversion efficiency (PCE) of 15.93%, while the corresponding planar perovskite solar cells without the TiO{sub 2} nanorod array and with 530 nm-thickness CH{sub 3}NH{sub 3}PbI{sub 3−x}Br{sub x} absorber layer gave the best PCE of 12.82% at the relative humidity of 50–54%. - Graphical abstract: The TiO{sub 2} nanorod arrays with the length of 70 nm, the diameter of 20 nm, and the areal density of 1000 µm{sup −2} were prepared by the hydrothermal method using the aqueous grown solution of 38 mM titanium isopropoxide and 6 M hydrochloric acid at 170 °C for 60 min. The optimal annealing temperature of TiO{sub 2} nanorod arrays was 450 °C. The perovskite solar cells based on the TiO{sub 2} nanorod array and 560 nm-thickness CH{sub 3}NH{sub 3}PbI{sub 3−x}Br{sub x} absorber layer exhibited the best photoelectric conversion efficiency (PCE) of 15.93% and the average PCE of 13.41±2.52%, while the corresponding planar perovskite solar cells without the TiO{sub 2} nanorod array and with 530 nm-thickness CH{sub 3}NH{sub 3}PbI{sub 3−x}Br{sub x} absorber layer gave the best PCE of 12.82% and the average PCE of 10.54±2.28% at the relative humidity of 50–54%. - Highlights:

  17. Popcorn balls-like ZnFe{sub 2}O{sub 4}-ZrO{sub 2} microsphere for photocatalytic degradation of 2,4-dinitrophenol

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Xi [College of Chemistry and Chemical Engineering, Hunan University, Changsha 410082 (China); Liu, Yutang [Key Laboratory of Environmental Biology and Pollution Control (Hunan University), Ministry of Education, Changsha 410082 (China); Xia, Xinnian, E-mail: xnxia@hnu.edu.cn [College of Chemistry and Chemical Engineering, Hunan University, Changsha 410082 (China); Wang, Longlu [College of Chemistry and Chemical Engineering, Hunan University, Changsha 410082 (China); State Key Laboratory of Chemo/Biosensing and Chemometrics, Hunan University, Changsha 410082 (China)

    2017-06-15

    Highlights: • Popcorn balls-like microsphere photocatalyst. • High photocatalytic activity toward 2,4-DNP degradation. • Degradation kinetics, mechanism, active species were analyzed. • Excellent stable recycling performance. - Abstract: In this paper, novel popcorn balls-like ZnFe{sub 2}O{sub 4}-ZrO{sub 2} composite microspheres were successfully fabricated by a simple hydrothermal method. The morphology, structure and optical property of the microspheres were characterized. The microspheres were used as the photocatalysts to degrade 2,4-dinitrophenol, and exhibited superior photocatalytic performance. Under simulated solar visible light irradiation, the degradation rate of ZnFe{sub 2}O{sub 4}-ZrO{sub 2} photocatalyst (mass ratio of ZnFe{sub 2}O{sub 4}/ZrO{sub 2} = 2:1) was almost 7.4 and 2.4 times higher than those of pure ZnFe{sub 2}O{sub 4} and ZrO{sub 2}. The enhancement could attribute to stronger light absorption, lower carrier recombination and multi-porous structure of the microspheres. Moreover, the popcorn balls-like photocatalysts can be easily separated, because of the magnetism of the samples. After five times runs, the photocatalyst still showed 90% of its photocatalytic degradation efficiency. This work demonstrated a good prospect for removing organic pollutants in water.

  18. Magnesium hexafluoridozirconates MgZrF{sub 6}.5H{sub 2}O, MgZrF{sub 6}.2H{sub 2}O, and MgZrF{sub 6}. Structures, phase transitions, and internal mobility of water molecules

    Energy Technology Data Exchange (ETDEWEB)

    Gerasimenko, Andrey V.; Gaivoronskaya, Kseniya A.; Slobodyuk, Arseny B.; Didenko, Nina A. [Institute of Chemistry, Russian Academy of Sciences, Vladivostok (Russian Federation)

    2017-12-04

    The MgZrF{sub 6}.nH{sub 2}O (n = 5, 2 and 0) compounds were studied by the methods of X-ray diffraction and {sup 19}F, MAS {sup 19}F, and {sup 1}H NMR spectroscopy. At room temperature, the compound MgZrF{sub 6}.5H{sub 2}O has a monoclinic C-centered unit cell and is composed of isolated chains of edge-sharing ZrF{sub 8} dodecahedra reinforced with MgF{sub 2}(H{sub 2}O){sub 4} octahedra and uncoordinated H{sub 2}O molecules and characterized by a disordered system of hydrogen bonds. In the temperature range 259 to 255 K, a reversible monoclinic <-> two-domain triclinic phase transition is observed. The phase transition is accompanied with ordering of hydrogen atoms positions and the system of hydrogen bonds. The structure of MgZrF{sub 6}.2H{sub 2}O comprises a three-dimensional framework consisting of chains of edge-sharing ZrF{sub 8} dodecahedra linked to each other through MgF{sub 4}(H{sub 2}O){sub 2} octahedra. The compound MgZrF{sub 6} belongs to the NaSbF{sub 6} type and is built from regular ZrF{sub 6} and MgF{sub 6} octahedra linked into a three-dimensional framework through linear Zr-F-Mg bridges. The peaks in {sup 19}F MAS spectra were attributed to the fluorine structural positions. The motions of structural water molecules were studied by variable-temperature {sup 1}H NMR spectroscopy. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  19. Synthesis of (R,S)-[2,3-{sup 13}C{sub 2}]-1-(1`-methyl-2`-pyrrolidinyl)propan-2-one; {l_brace}(R,S)-[2`,3`-{sup 13}C{sub 2}]hygrinePound right bracePound

    Energy Technology Data Exchange (ETDEWEB)

    Abraham, T.W.; Leete, Edward [Minnesota Univ., Minneapolis, MN (United States). Dept. of Chemistry

    1996-05-01

    2-Ethoxy-1-methyl-5-pyrrolidinone (1) was reacted with ethyl [3,4-{sup 13}C{sub 2}]-acetoacetate (2) in the presence of TiCl{sub 4} to give ethyl [3,4-{sup 13}C{sub 2}]-2-(1`-methyl-5`-oxo-2`-pyrrolidinyl)-3-oxobutanoate (3) in 85% yield. Decarboethoxylation of ethyl [3,4-{sup 13}C{sub 2}]-2-(1`-methyl-5`-oxo-2`-pyrrolidinyl)-3-oxobutan-oate (3) was accomplished using NaCl and H{sub 2}O in DMSO to give (R,S)-[2,3-{sup 13}C{sub 2}]-1-(1`-methyl-5`-oxo-2`-pyrrolidinyl)propan-2-o ne (4) in 91% yield. Protection of the ketone as a ketal (ethylene glycol, H{sup +}), followed by reduction of the amide to the amine using LiAlH{sub 4} and subsequent deprotection of the ketal gave (R,S)-[2,3-{sup 13}C{sub 2}]-1-(1`-methyl-2`-pyrrolidinyl)propan-2-one ((R,s)-[2`, 3`-{sup 13}C{sub 2}]Hygrine) (8) in 78% yield. (61% overall yield from ethyl [3,4-{sup 13}C{sub 2}]acetoacetate). (Author).

  20. Enhanced thermoelectric performance of xMoS{sub 2}–TiS{sub 2} nanocomposites

    Energy Technology Data Exchange (ETDEWEB)

    Ye, Yang; Wang, Yulong; Shen, YaWei [College of Materials Science and Engineering, Nanjing Tech University, Nanjing 210009 (China); Wang, Yifeng, E-mail: yifeng.wang@njtech.edu.cn [College of Materials Science and Engineering, Nanjing Tech University, Nanjing 210009 (China); Pan, Lin [College of Materials Science and Engineering, Nanjing Tech University, Nanjing 210009 (China); Tu, Rong [State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070 (China); Lu, Chunhua [College of Materials Science and Engineering, Nanjing Tech University, Nanjing 210009 (China); Huang, Rong [School of Information Science and Technology, East China Normal University, Shanghai 200062 (China); Koumoto, Kunihito [Toyota Physical and Chemical Research Institute, Nagakute 4801192 (Japan)

    2016-05-05

    A series of nanocomposite ceramics of micro-scale TiS{sub 2} containing MoS{sub 2} nanoparticles mainly embedded along grain boundaries were prepared and investigated attempting to enhance the thermoelectric performance of TiS{sub 2}. Results show that, compared with that of pristine TiS{sub 2} ceramic, the power factor of the composites was improved by virtues of enhanced Seebeck coefficient that should be brought out due to reduced carrier concentration and electron scattering or filtering at the MoS{sub 2}/matrix interfaces. Moreover, thanks to the significantly reduced thermal conductivity that originated from the intensified multi-scale phonon scattering and the decreased electronic contribution, a maximal ZT value of 0.29 at 573 K was obtained in the sample with 3 mol % MoS{sub 2}, which is 60% higher than that of pristine TiS{sub 2}. These findings promise nanocomposite as an effective approach to suppress its thermal conduction without degradation of power factor and thus to enhance the performance of TiS{sub 2}-based thermoelectrics. - Highlights: • Nanocomposites of TiS{sub 2} including nano-MoS{sub 2} were prepared by SPS. • Distribution of MoS{sub 2} mainly along the boundaries was confirmed. • Seebeck coefficient increased by reduced electron density with electron filtering. • Thermal conductivity decreased by suppressed phonon and electron transport. • A maximal ZT value of 0.29 was obtained at 573 K.

  1. Semi-empirical device model for Cu{sub 2}ZnSn(S,Se){sub 4} solar cells

    Energy Technology Data Exchange (ETDEWEB)

    Gokmen, Tayfun; Gunawan, Oki; Mitzi, David B. [IBM T. J. Watson Research Center, Yorktown Heights, New York 10598 (United States)

    2014-07-21

    We present a device model for the hydrazine processed kesterite Cu{sub 2}ZnSn(S,Se){sub 4} (CZTSSe) solar cell with a world record efficiency of ∼12.6%. Detailed comparison of the simulation results, performed using wxAMPS software, to the measured device parameters shows that our model captures the vast majority of experimental observations, including V{sub OC}, J{sub SC}, FF, and efficiency under normal operating conditions, and temperature vs. V{sub OC}, sun intensity vs. V{sub OC}, and quantum efficiency. Moreover, our model is consistent with material properties derived from various techniques. Interestingly, this model does not have any interface defects/states, suggesting that all the experimentally observed features can be accounted for by the bulk properties of CZTSSe. An electrical (mobility) gap that is smaller than the optical gap is critical to fit the V{sub OC} data. These findings point to the importance of tail states in CZTSSe solar cells.

  2. The DFT calculations of structures and EPR parameters for the dinuclear paddle-wheel copper(II) complex {Cu_2(μ_2-O_2CCH_3)_4}(OCNH{sub 2}CH{sub 3}) as powder or single crystal

    Energy Technology Data Exchange (ETDEWEB)

    Ding, Chang-Chun; Wu, Shao-Yi; Xu, Yong-Qiang; Zhang, Li-Juan; Zhang, Zhi-Hong; Zhu, Qin-Sheng; Wu, Ming-He; Teng, Bao-Hua [Univ. of Electronic Science and Technology of China, Chengdu (China). School of Physical Electronics

    2017-07-01

    Density functional theory (DFT) calculations of the structures and the Cu{sup 2+} g factors (g{sub x}, g{sub y} and g{sub z}) and hyperfine coupling tensor A (A{sub x}, A{sub y} and A{sub z}) were performed for the paddle-wheel (PW)-type binuclear copper(II) complex {Cu_2(μ_2-O_2CCH_3)_4}(OCNH{sub 2}CH{sub 3}) powder and single crystal. Calculations were carried out with the ORCA software using the functionals BHandHlyp, B3P86 and B3LYP with five different basis sets: 6-311g, 6-311g(d,p), VTZ, def-2 and def2-TZVP. Results were tested by the MPAD analysis to find the most suitable functional and basis sets. The electronic structure and covalency between copper and oxygen were investigated by the electron localisation function and the localised orbital locator as well as the Mayer bond order for the [CuO{sub 5}] group. The optical spectra were theoretically calculated by the time-dependent DFT module and plotted by the Multiwfn program for the [CuO{sub 5}] group and reasonably associated with the local structure in the vicinity of the central ion copper. In addition, the interactions between the OCNH{sub 2}CH{sub 3}, NH{sub 3} and H{sub 2}O molecules and the uncoordinated PW copper(II) complex were studied, and the corresponding adsorption energies, the frequency shifts with respect to the free molecules and the changes of the Cu-Cu distances were calculated and compared with the relevant systems.

  3. Synthesis and electrochemical properties of olivine LiFePO{sub 4} prepared by a carbothermal reduction method

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Hui-ping; Wang, Zhi-xing; Li, Xin-hai; Guo, Hua-jun; Peng, Wen-jie; Zhang, Yun-he; Hu, Qi-yang [School of Metallurgical Science and Engineering, Central South University, Changsha 410083 (China)

    2008-10-01

    LiFePO{sub 4}/C composite cathode material was prepared by carbothermal reduction method, which uses NH{sub 4}H{sub 2}PO{sub 4}, Li{sub 2}CO{sub 3} and cheap Fe{sub 2}O{sub 3} as starting materials, acetylene black and glucose as carbon sources. The precursor of LiFePO{sub 4}/C was characterized by differential thermal analysis and thermogravimetry. X-ray diffraction (XRD), scanning electron microscopy (SEM) micrographs showed that the LiFePO{sub 4}/C is olivine-type phase, and the addition of the carbon reduced the LiFePO{sub 4} grain size. The carbon is dispersed between the grains, ensuring a good electronic contact. The products sintered at 700 C for 8 h with glucose as carbon source possessed excellent electrochemical performance. The synthesized LiFePO{sub 4} composites showed a high electrochemical capacity of 159.3 mAh g{sup -1} at 0.1C rate, and the capacity fading is only 2.2% after 30 cycles. (author)

  4. H{sub 2} - photoproduction by a non-heterocystous cyanobacterium Plectonema boryanum : a model tool for biotechnological exploitation

    Energy Technology Data Exchange (ETDEWEB)

    Chaturvedi, S.; Sarkar, S.; Kashyap, A.K.; Pandey, K.D. [Banaras Hindu Univ., Varanasi (India). Dept. of Botany

    2001-07-01

    A parallel increase in nitrogenase activity and H{sub 2} evolution in Plectonema boryanum under microaerobic (Ar/N{sub 2}/CO{sub 2}: 72/24/4; v/v) phototrophic condition indicated that later process was nitrogenase mediated. Enhanced H{sub 2} photoproduction was observed in presence of reducing substances and metabolic inhibitors (DCMU and MSX). N{sub 2}-fixed during the process was simultaneously released in the medium as NH{sub 4}{sup +}. Further enhancement and sustainability in both the processes was achieved by immobilization in alginate or sponge. A comparison with heterocystous cyanobacteria suggested that Plectonema was efficient H{sub 2} producing organism. (orig.)

  5. A study on improvement of UO{sub 2} powder production process for high sintered density

    Energy Technology Data Exchange (ETDEWEB)

    Park, Jin Hoh; Hwang, Sung Tae; Jun, Kwan Sik; Choi, Yoon Dong; Choi, Jong Hyun; Lee, Kyoo Il; Kim, Tae Joon; Jung, Kyung Chae; Kim, Kwang Lak; Kwon, Sang Woon; Kim, Byung Hoh; Hong, Soon Bok [Korea Atomic Energy Research Institute, Taejon (Korea, Republic of)

    1995-01-01

    Various conversion processes were reviewed from the viewpoint of manufacturing cost, product quality and liquid waste. The MDD process was selected a suitable target process for the good quality of UO{sub 2} powder and the recycling availability of nitric acid. The MDD process consists of two steps, double salt preparation [(NH{sub 4}){sub 2}UO{sub 2}(NO{sub 3}){sub 4}] from uranyl nitrate solution and thermal decomposition/reduction to UO{sub 2} powder. The reaction mechanism and properties for the intermediates were analyzed to define the proposed operational conditions of the process. The conceptual process was proposed and experimental facility was designed and installed. 12 figs, 7 tabs, 7 refs. (Author).

  6. Syntheses and structural characterization of non-centrosymmetric Na{sub 2}M{sub 2}M'S{sub 6} (M, M′=Ga, In, Si, Ge, Sn, Zn, Cd) sulfides

    Energy Technology Data Exchange (ETDEWEB)

    Yohannan, Jinu P.; Vidyasagar, Kanamaluru, E-mail: kvsagar@iitm.ac.in

    2016-06-15

    Seven new non-centrosymmetric Na{sub 2}M{sub 2}M’S{sub 6} sulfides, namely, Na{sub 2}Sn{sub 2}ZnS{sub 6}(1){sub ,} Na{sub 2}Ga{sub 2}GeS{sub 6}(2), Na{sub 2}Ga{sub 2}SnS{sub 6}(3-α), Na{sub 2}Ga{sub 2}SnS{sub 6}(3-β){sub ,} Na{sub 2}Ge{sub 2}ZnS{sub 6}(4){sub ,} Na{sub 2}Ge{sub 2}CdS{sub 6}(5){sub ,} Na{sub 2}In{sub 2}SiS{sub 6}(6) and Na{sub 2}In{sub 2}GeS{sub 6}(7), were synthesized by high temperature solid state reactions and structurally characterized by single crystal X-ray diffraction. They crystallize in non-centrosymmetric Fdd2 and Cc space groups and their three-dimensional [M{sub 2}M′S{sub 6}]{sup 2-}framework structures consist of MS{sub 4} and M′S{sub 4} tetrahedra corner-connected to one another in either orderly or disordered fashion. Sodium ions reside in the tunnels of the anionic framework. Compounds 1, 2 and 3-α have the structure of known Li{sub 2}Ga{sub 2}GeS{sub 6}, whereas compounds 6 and 7 are isostructural with known Li{sub 2}In{sub 2}GeS{sub 6} compound. Isostructural compounds 4 and 5 represent a new structural variant. Compounds 3-α and its new monoclinic structural variant 3-β have disordered structural framework. All of them are wide band gap semiconductors. Na{sub 2}Ga{sub 2}GeS{sub 6}(2), Na{sub 2}Ga{sub 2}SnS{sub 6}(3), Na{sub 2}Ge{sub 2}ZnS{sub 6}(4) and Na{sub 2}In{sub 2}GeS{sub 6}(7) compounds are found to be second-harmonic generation (SHG) active. Compounds 1, 2 and 3-α melt congruently. - Graphical abstract: Na{sub 2}Ga{sub 2}GeS{sub 6}, Na{sub 2}Ga{sub 2}SnS{sub 6}, Na{sub 2}Ge{sub 2}ZnS{sub 6}, Na{sub 2}In{sub 2}GeS{sub 6}, Na{sub 2}Sn{sub 2}ZnS{sub 6}, Na{sub 2}Ge{sub 2}CdS{sub 6} and Na{sub 2}In{sub 2}SiS{sub 6} have non-centrosymmetric structures and the first four compounds are SHG active. Display Omitted - Highlights: • Seven new Na{sub 2}M{sub 2}M′S{sub 6} compounds with non-centrosymmetric structures were synthesized. • They are wide band gap semiconductors. • Na{sub 2}Ga{sub 2}GeS{sub 6}, Na{sub 2

  7. Two actinide-organic frameworks constructed by a tripodal flexible ligand: Occurrence of infinite ((UO{sub 2})O{sub 2}(OH){sub 3}){sub 4n} and hexanuclear (Th{sub 6}O{sub 4}(OH){sub 4}) motifs

    Energy Technology Data Exchange (ETDEWEB)

    Liang, Lingling; Zhang, Ronglan [College of Chemistry and Materials, Shaanxi Key Laboratory of Physico-Inorganic Chemistry, Key Laboratory of Synthetic and Natural Functional Molecule Chemistry of Ministry of education, Northwest University, Xi’an 710069 (China); Zhao, Jianshe, E-mail: jszhao@nwu.edu.cn [College of Chemistry and Materials, Shaanxi Key Laboratory of Physico-Inorganic Chemistry, Key Laboratory of Synthetic and Natural Functional Molecule Chemistry of Ministry of education, Northwest University, Xi’an 710069 (China); Liu, Chiyang, E-mail: lcy@nwu.edu.cn [Department of Geology, Northwest University, Xi’an 710069 (China); Weng, Ng Seik [The University of Nottingham Malaysia Campus, 43500 Semenyih, Selangor Darul Ehsan (Malaysia)

    2016-11-15

    Two new actinide metal-organic frameworks were constructed by using a tripodal flexible ligand tris (2-carboxyethyl) isocyanurate (H{sub 3}tci) under hydrothermal condition. The combination of H{sub 3}tci and uranyl nitrate hexahydrate in aqueous solution leads to the isolation of [(UO{sub 2}){sub 2}(H{sub 2}O){sub 4}]{sub 0.5}(tci){sub 2}(UO{sub 2}){sub 4}(OH){sub 4}·18H{sub 2}O (1), which contains two distinct UO{sub 2}{sup 2+} coordination environments. Four uranyl cations, linked through μ{sub 3}-OH respectively, result in the edge-sharing ribbons. Then, the layer structure is constructed by U-O clusters linked through other eight-coordinated uranyl unions, giving rise to a porous structure in the space. Topological analysis reveals that complex 1 belongs to a (4, 8)-connected net with a schläfli symbol of (3{sup 4.}2{sup 6.}3){sub 2}(3{sup 4.}4{sup 6.}5{sup 6.}6{sup 8.}7{sup 3.}8). Th{sub 3}(tci){sub 2}O{sub 2}(OH){sub 2}(H{sub 2}O){sub 3}·12H{sub 2}O (2) generated by the reaction of H{sub 3}tci and thorium nitrate tetrahydrate, possesses nine-fold coodinated Th(IV) centers with a monocapped square antiprismatic geometry. The hexamers “Th{sub 6}O{sub 4}(OH){sub 4}” motifs are connected together by the carboxylate groups, showing a three-dimensional structures. Complex 2 takes on an 8-connected architecture and the point symbol is (4{sup 24.}6{sup 4}). - Graphical abstract: Two new 3D actinide metal-organic frameworks were constructed by using a tripodal flexible ligand tris (2-carboxyethyl) isocyanurate (H3tci) and their topological structures were displayed. The infinite ((UO{sub 2})O{sub 2}(OH){sub 3}){sub 4n} and hexanuclear (Th{sub 6}O{sub 4}(OH){sub 4}) motifs were found in the title actinides networks.

  8. Synthesis and thermoluminescence of new Li{sub 2}SO{sub 4}:Eu and Li{sub 2}SO{sub 4}:Dy phosphors exposed to beta radiation

    Energy Technology Data Exchange (ETDEWEB)

    Garcia H, A. R.; Bustamante L, G. A.; Castro C, A. I. [Universidad de Sonora, Departamento de Ciencias Quimico Biologicas, 83000 Hermosillo, Sonora (Mexico); Bernal H, R. [Universidad de Sonora, Departamento de Investigacion en Fisica, Apdo. Postal 5-088, 83190 Hermosillo, Sonora (Mexico); Cruz V, C.; Burruel I, S. E. [Universidad de Sonora, Departamento de Investigacion en Polimeros y Materiales, Apdo. Postal 130, 83000 Hermosillo, Sonora (Mexico); Castano M, V. M., E-mail: argh@gimmunison.com [UNAM, Instituto de Fisica, Departamento de Fisica Aplicada y Tecnologia Avanzada, Apdo. Postal 1-1010, 76000 Queretaro, Qro. (Mexico)

    2015-10-15

    Full text: Li{sub 2}SO{sub 4} is systematically studied for the very first concerning their dosimetric capabilities. Pellet- shaped Eu and Dy doped Li{sub 2}SO{sub 4} phosphors were synthesized by sintering. Some samples were exposed to beta particle irradiation in order to investigate their thermoluminescence (Tl) features. Glow curves were obtained for 80 mg mass samples, showing that both, Tl sensitivity as well as the temperature at which the Tl maximum is recorded, depends upon the sample dopant. The glow curves of Li{sub 2}SO{sub 4}:Eu exhibit two maxima, located at 433 and 573 K, when a 5 K/s heating rate was used, being the most intense emission that observed at 573 K. The integrated Tl increases as the radiation dose was increased in the 0.25 - 5 Gy range, with no shift of the Tl maxima being observed, meaning that first order kinetics processes are involved in the Tl emission. The normalized sensitivity recorded in ten consecutive irradiation-Tl readout cycles shows a good reusability with only 5 % variability. The integrated Tl fades as a function of the elapsed time between irradiation and the corresponding Tl readout of Eu and Dy doped Li{sub 2}SO{sub 4} phosphors is obtained. From the obtained results, we conclude that Li{sub 2}SO{sub 4} is a promising phosphor material to develop high performance Tl dosimeters, and a long term research work focused to understand and to improve their Tl features is absolutely justified. (Author)

  9. Crystal structure of vanuralite, Al[(UO{sub 2}){sub 2}(VO{sub 4}){sub 2}](OH) . 8.5H{sub 2}O

    Energy Technology Data Exchange (ETDEWEB)

    Plasil, Jakub [Czech Academy of Sciences, Praha (Czech Republic). Inst. of Physics

    2017-07-01

    Vanuralite, Al[(UO{sub 2}){sub 2}(VO{sub 4}){sub 2}](OH) . 8.5H{sub 2}O, is a rare supergene uranyl vanadate that forms during hydration-oxidation weathering of uraninite in oxide zones of U deposits. On the basis of single-crystal X-ray diffraction data it is monoclinic, space group P2{sub 1}/n, with a = 10.4637(10), b = 8.4700(5), c = 20.527(2) Aa, β = 102.821(9) , V=1773.9(3) Aa{sup 3} and Z = 4, D{sub calc.} = 3.561 g cm{sup -3}. The structure of vanuralite (R = 0.058 for 2638 unique observed reflections) contains uranyl vanadate sheets of francevillite topology of the composition [(UO{sub 2}){sub 2}(VO{sub 4}){sub 2}]{sup 2-}. Sheets are stacked perpendicular to c, and an interstitial complex {sup [6]}Al(OH)(H{sub 2}O){sub 4}(H{sub 2}O){sub 4.5}; adjacent structural sheets are linked through an extensive network of hydrogen bonds. Vanuralite is the most complex mineral among uranyl vanadates, with 961 bits/cell. The scarcity of occurrences is probably caused by the less common combination of elements present in the structure, as well as the relatively high complexity of the structure (compared to related minerals), arising namely from the complicated network of H-bonds.

  10. Azo dyes decomposition on new nitrogen-modified anatase TiO{sub 2} with high adsorptivity

    Energy Technology Data Exchange (ETDEWEB)

    Janus, M., E-mail: mjanus@ps.pl [Szczecin University of Technology, Department of Sanitary Engineering, al. Piastow 50, 70-310 Szczecin (Poland); Szczecin University of Technology, Institute of Chemical and Environment Engineering, Department of Water Technology and Environment Engineering, ul. Pulaskiego 10, 70-322 Szczecin (Poland); Choina, J.; Morawski, A.W. [Szczecin University of Technology, Institute of Chemical and Environment Engineering, Department of Water Technology and Environment Engineering, ul. Pulaskiego 10, 70-322 Szczecin (Poland)

    2009-07-15

    New vis active photocatalyst was obtained by the modification of commercial anatase TiO{sub 2} (Police, Poland) in pressure reactor in an ammonia water atmosphere at 100 {sup o}C for 4 h. The photocatalytic activity of new material was tested during three azo dyes decomposition: monoazo (Reactive Read), diazo (Reactive Black) and poliazodye (Direct Green). Obtained photocatalyst had new bands at 1430-1440 cm{sup -1} attributed to the bending vibrations of NH{sub 4}{sup +} and at 1535 cm{sup -1} associated with NH{sub 2} groups or NO{sub 2} and NO. UV-vis/DR spectra of photocatalyst had also insignificant decrease in visible region. Fluorescence technique was used for studying the amount of hydroxyl radicals produced on TiO{sub 2} surface during visible light irradiation. The hydroxyl radicals produced react with coumarin present in the solution to form 7-hydroxycoumarin which has fluorescent capacity. Photocatalytic activity of modified TiO{sub 2} was compared with commercial titanium dioxide P25 (Degussa, Germany). The photocatalytic activity of TiO{sub 2}/N was higher than that of unmodified material and P25 under visible light irradiation. The ability for dye adsorption (Reactive Red) on photocatalyst surface was also tested. Unmodified TiO{sub 2} and P25 has isotherm of adsorption by Freundlich model, and nitrogen-modified TiO{sub 2} by Langmuir model. The presence of nitrogen at the surface of TiO{sub 2} significantly increased adsorption capacity of TiO{sub 2} as well as OH{center_dot} radicals formation under visible radiation.

  11. Structure of Na/sub 2/As/sub 4/O/sub 11/

    Energy Technology Data Exchange (ETDEWEB)

    Driss, A.; Jouini, T.; Omezzine, M.

    1988-05-15

    Disodium tetraarsenate, M/sub r/=521.66, monoclinic, C2/c, a=9.049(3), b=8.287(3), c=11.508(5) A, ..beta..=102.74(4)/sup 0/, V=842(2) A/sup 3/, Z=4, D/sub m/=4.06 (by flotation), D/sub x/=4.11 Mg m/sup -3/, lambda(AgK anti ..cap alpha..)=0.5608 A, ..mu..=8.6 mm/sup -1/, F(000)=968, room temperature, final R=0.046 and ..omega..R=0.048 for 1153 independent reflections. The main feature of this structure is the existence of the first three-dimensional anion (As/sub 4/O/sub 11/)/sub n//sup 2n-/ in the chemistry of the condensed arsenates. It has the lowest O/As ratio (2.75) of the known arsenates showing marked condensation: all the O atoms are shared except one per AsO/sub 4/ tetrahedron. The structural unit is the As/sub 4/O/sub 15/ ring with point symmetry 2, built up from alternate AsO/sub 4/ tetrahedra and AsO/sub 6/ octahedra sharing corners. In addition, the two octahedra share one O atom located on the 2 axis. The As/sub 4/O/sub 15/ ring derives from the known centrosymmetric As/sub 4/O/sub 14/ ring by the cleavage of one As-O-As linkage between the two octahedra of the ring to form two new As-O-As linkages with AsO/sub 4/ tetrahedra connecting two rings, leading to a decrease of the O/As ratio. The As/sub 4/O/sub 15/ rings are further linked by sharing edges of AsO/sub 6/ octahedra to form a three-dimensional framework. This completes the set of the already known arrangements of the As/sub 4/O/sub 14/ ring (isolated units, infinite chains, layers).

  12. Structural and compositional optimization of the LiNi{sub 0.8}Co{sub 0.2}O{sub 2} electrode by new synthesis conditions

    Energy Technology Data Exchange (ETDEWEB)

    Mosqueda L, Y.; Milian P, C. R.; Pomares A, M.; Rodriguez H, J.; Perez C, E., E-mail: yodalgis@imre.oc.uh.cu [Havana University, Institute of Materials Science and Technology, Zapata y G, Plaza de la Revolucion, Vedado, 10400 Havana (Cuba)

    2012-07-01

    The optimization of citrate precursor method to obtain the LiNi{sub 0.8}Co{sub 0.2}O{sub 2} oxide from the thermal decomposition of the citrate precursor (NH{sub 4}){sub 3}LiNi{sub 0.8}Co{sub 0.2}(C{sub 6}H{sub 5}O{sub 7}) is presented. The optimization procedure consists of both the lithium atmosphere and the reaction time control during the decomposition of the citrate precursor. Were obtained and characterized two kind of the (Li{sub l-x}Ni{sub x})(Ni{sub 0.8}Co{sub 0.2})O{sub 2} oxides, with and without optimized synthesis conditions, identified as A and B oxides, respectively. The A and B oxides are characterized by compositional, structural and electrochemical studies. The results showed that is possible to reach the ordered oxide phase at smaller reaction time if the lithium atmosphere is controlled. From the combination of the chemical analysis by Icp and the DRX Rietveld structural refinement it is possible to establish the Li, Ni(II), Ni(III) and Co(III) composition with great accuracy. The resulted structural and compositional transformations have a close relation with technological parameters of the rechargeable lithium battery using Li Ni{sub 0.8}Co{sub 0.2}O{sub 2} oxide as cathode. (Author)

  13. Development of a modified electrode with amine-functionalized TiO{sub 2}/multi-walled carbon nanotubes nanocomposite for electrochemical sensing of the atypical neuroleptic drug olanzapine

    Energy Technology Data Exchange (ETDEWEB)

    Arvand, Majid, E-mail: arvand@guilan.ac.ir; Palizkar, Bahareh

    2013-12-01

    In this work, using of amine-functionalized TiO{sub 2}/multi-walled carbon nanotubes (NH{sub 2}-TiO{sub 2}-MWCNTs) nanocomposite for modification of glassy carbon electrode (GCE) was investigated. The nanocomposite was characterized by Fourier transformed infrared spectroscopy, transmission electron microscopy and scanning electron microscopy. The efficiency of modified electrode for electrocatalytic the oxidation of olanzapine was studied by cyclic voltammetry, square wave voltammetry and chronoamperometry. The electrochemical measurements were carried out in phosphate-buffered solution (PBS, pH 5.0). The NH{sub 2}-TiO{sub 2}-MWCNTs/GCE provided high surface area and more sensitive performance. The charge transfer coefficient (α) and the apparent charge transfer rate constant (k{sub s}) were calculated to be equal to 0.42 and 0.173 s{sup −1}, respectively. The square wave voltammetry exhibited two linear dynamic ranges and a detection limit of 0.09 μM of olanzapine. In addition, the modified electrode was employed for the determination of olanzapine in pharmaceutical and human blood serum samples in order to illustrate the applicability of proposed method. - Highlights: • A simple and rapid sensor for determination of olanzapine in tablet and serum was prepared. • The amine-functionalized TiO{sub 2}-MWCNTs/GCE showed an obvious increase in surface area. • The presence of NH{sub 2}-TiO{sub 2} nanoparticles showed good ability to distinguish the response of olanzapine.

  14. Two-dimensional Haeckelite NbS{sub 2}. A diamagnetic high-mobility semiconductor with Nb{sup 4+} ions

    Energy Technology Data Exchange (ETDEWEB)

    Ma, Yandong; Kuc, Agnieszka; Jing, Yu; Heine, Thomas [Wilhelm-Ostwald-Institut fuer Physikalische und Theoretische Chemie, Universitaet Leipzig (Germany); Philipsen, Pier [Scientific Computing and Modelling NV, Amsterdam (Netherlands)

    2017-08-14

    In all known Group 5 transition-metal dichalcogenide monolayers (MLs), the metal centers carry a spin, and their ground-state phases are either metallic or semiconducting with indirect band gaps. Here, on grounds of first-principles calculations, we report that the Haeckelite polytypes 1S-NbX{sub 2} (X=S, Se, Te) are diamagnetic direct-band-gap semiconductors even though the Nb atoms are in the 4+ oxidation state. In contrast, 1S-VX{sub 2} MLs are antiferromagnetically coupled indirect-band-gap semiconductors. The 1S phases are thermodynamically and dynamically stable but of slightly higher energy than their 1H and 1T ML counterparts. 1S-NbX{sub 2} MLs are excellent candidates for optoelectronic applications owing to their small band gaps (between 0.5 and 1 eV). Moreover, 1S-NbS{sub 2} shows a particularly high hole mobility of 2.68 x 10{sup 3} cm{sup 2} V{sup -1} s{sup -1}, which is significantly higher than that of MoS{sub 2} and comparable to that of WSe{sub 2}. (copyright 2017 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)

  15. Electronic structures of ReS sub 2 , ReSe sub 2 and TcS sub 2 in the real and the hypothetical undistorted structures

    CERN Document Server

    Fang, C M; Haas, C; Groot, R A D

    1997-01-01

    The transition-metal dichalcogenides ReX sub 2 (X = S or Se) and TcS sub 2 with a d sup 3 electron configuration have distorted CdCl sub 2 and Cd(OH) sub 2 structures, respectively, with the Re(Tc) atoms in each layer forming parallelogram-shaped connected clusters (diamond chain). Ab-initio band-structure calculations were performed for ReX sub 2 and TcS sub 2 , and the hypothetical undistorted 1T-TcS sub 2 and 3R-ReX sub 2 structures. The calculations show that ReS sub 2 , ReSe sub 2 and TcS sub 2 are semiconductors with energy gaps of about 1.0 eV, 0.5 eV and 0.7 eV, respectively, while for the undistorted structures the Fermi level is in the partly filled band of d sub x sub sup 2 sub - sub y sub sup 2 and d sub x sub y orbitals of the t sub 2 sub g manifold. X-ray photoemission spectra for the core levels and valence band of ReSe sub 2 and ReS sub 2 are presented. The valence x-ray photoemission spectra showed that ReS sub 2 is a p-type semiconductor with an energy gap of about 1.5 eV, while ReSe sub 2 i...

  16. Magnetic and catalytic properties of inverse spinel CuFe{sub 2}O{sub 4} nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Anandan, S., E-mail: sanand@nitt.edu [Nanomaterials and Solar Energy Conversion Lab, Department of Chemistry, National Institute of Technology, Trichy 620 015 (India); Department of Environmental Engineering and Science, Feng Chia University, Taichung 407, Taiwan (China); Selvamani, T.; Prasad, G. Guru [Nanomaterials and Solar Energy Conversion Lab, Department of Chemistry, National Institute of Technology, Trichy 620 015 (India); Asiri, A.M. [The Center of Excellence for Advanced Materials Research, King Abdulaziz University, P.O. Box 80203, Jeddah 21413 (Saudi Arabia); Wu, J.J., E-mail: jjwu@fcu.edu.tw [Department of Environmental Engineering and Science, Feng Chia University, Taichung 407, Taiwan (China)

    2017-06-15

    Highlights: • Copper ferrite (CuFe{sub 2}O{sub 4}) nanoparticles were synthesized via citrate-nitrate combustion method. • Spectroscopic information’s have found that CuFe{sub 2}O{sub 4} nanoparticles as an inverse spinel structure. • Magnetic study exhibits CuFe{sub 2}O{sub 4} nanoparticles have ferromagnetic behavior. • CuFe{sub 2}O{sub 4} nanoparticles employed for photocatalytic decolourisation of methylene blue under visible light irradiation. - Abstract: In this research, inverse spinel copper ferrite nanoparticles (CuFe{sub 2}O{sub 4} NPs) were synthesized via citrate-nitrate combustion method. The crystal structure, particle size, morphology and magnetic studies were investigated using various instrumental tools to illustrate the formation of the inverse spinel structure. Mossbauer spectrometry identified Fe is located both in the tetrahedral and octahedral site in the ratio (40:60) and the observed magnetic parameters values such as saturation magnetization (M{sub s} = 20.62 emu g{sup −1}), remnant magnetization (M{sub r} = 11.66 emu g{sup −1}) and coercivity (H{sub c} = 63.1 mTesla) revealed that the synthesized CuFe{sub 2}O{sub 4} NPs have a typical ferromagnetic behaviour. Also tested CuFe{sub 2}O{sub 4} nanoparticles as a photocatalyst for the decolourisation of methylene blue (MB) in the presence of peroxydisulphate as the oxidant.

  17. REAuAl{sub 4}Ge{sub 2} and REAuAl{sub 4}(Au{sub x}Ge{sub 1-x}){sub 2} (RE=rare earth element): Quaternary intermetallics grown in liquid aluminum

    Energy Technology Data Exchange (ETDEWEB)

    Xiuni, Wu [Department of Chemistry, Michigan State University, East Lansing, Michigan 48824 (United States); Kanatzidis, Mercouri G [Department of Chemistry, Michigan State University, East Lansing, Michigan 48824 (United States)

    2005-11-15

    The two families of intermetallic phases REAuAl{sub 4}Ge{sub 2} (1) (RE=Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Er, Tm and Yb) and REAuAl{sub 4}(Au{sub x}Ge{sub 1-x}){sub 2} (2) (x=0.4) (RE=Ce and Eu) were obtained by the reactive combination of RE, Au and Ge in liquid aluminum. The structure of (1) adopts the space group R-3m (CeAuAl{sub 4}Ge{sub 2}, a=4.2384(7)A, c=31.613(7)A; NdAuAl{sub 4}Ge{sub 2}, a=4.2258(4)A, c=31.359(5)A; GdAuAl{sub 4}Ge{sub 2}, a=4.2123(6)A, c=30.994(6)A; ErAuAl{sub 4}Ge{sub 2}, a=4.2074(4)A, c=30.717(5)A). The structure of (2) adopts the tetragonal space group P4/mmm with lattice parameters: a=4.3134(8)A, c=8.371(3)A for EuAuAl{sub 4}(Au{sub x}Ge{sub 1-x}){sub 2} (x=0.4). Both structure types present slabs of ''AuAl{sub 4}Ge{sub 2}'' or ''AuAl{sub 4}(Au{sub x}Ge{sub 1-x}){sub 2}'' stacking along the c-axis with layers of RE atoms in between. Magnetic susceptibility measurements indicate that the RE atoms (except for Ce and Eu) possess magnetic moments consistent with +3 species. The Ce atoms in CeAuAl{sub 4}Ge{sub 2} and CeAuAl{sub 4}(Au{sub x}Ge{sub 1-x}){sub 2} (x=0.4) appear to be in a mixed +3/+4 valence state; DyAuAl{sub 4}Ge{sub 2} undergoes an antiferromagnetic transition at 11K and below this temperature exhibits metamagnetic behavior. The Eu atoms in EuAuAl{sub 4}(Au{sub x}Ge{sub 1-x}){sub 2} (x=0.4) appear to be in a 2+ oxidation state.

  18. MnFe{sub 2}O{sub 4} as a gas sensor towards SO{sub 2} and NO{sub 2} gases

    Energy Technology Data Exchange (ETDEWEB)

    Rathore, Deepshikha, E-mail: deep.nano@gmail.com; Mitra, Supratim [Department of Natural Sciences, NIIT University, Neemrana, Rajasthan 301705 (India)

    2016-05-06

    The chemical co-precipitation method was used to synthesize MnFe{sub 2}O{sub 4} nanoparticles. Single cubic phase formation of nanoparticles was confirmed by X-ray diffraction technique. The average particle size of MnFe{sub 2}O{sub 4} nanoparticles was found to be 10.7 nm using Scherrer formula. The ultrafine powder of MnFe{sub 2}O{sub 4} nanoparticles was pressed to design pellet of 10 mm diameter and 1mm thickness. Copper electrodes have been deposited on the surface of pellet using silver paste in the form of capacitor. Fabricated gas sensing device of MnFe{sub 2}O{sub 4} nanoparticles was tested towards SO{sub 2} and NO{sub 2} gases. Cole-Cole plot of MnFe{sub 2}O{sub 4} was investigated with the help of electrochemical workstation. The performance of the sensors including sensitivity, response and recovery time was also determined. It was observed that the MnFe{sub 2}O{sub 4} nanoparticles are more sensible for NO{sub 2} gas as compared to SO{sub 2} gas.

  19. Electrospun ZnFe{sub 2}O{sub 4}-based nanofiber composites with enhanced supercapacitive properties

    Energy Technology Data Exchange (ETDEWEB)

    Agyemang, Frank Ofori; Kim, Hern, E-mail: hernkim@mju.ac.kr

    2016-09-15

    Highlights: • Electrospun ZnFe{sub 2}O{sub 4}-based nanofibers were successfully fabricated. • The electrochemical properties of ZnFe{sub 2}O{sub 4} were enhanced by addition of ZnO and Fe{sub 2}O{sub 3.} • A specific capacitance of 590 F g{sup −1} was achieved from a CV curve at a scan rate of 5 mV s{sup −1.} • The electrode materials poses excellent cycling stability even after 3000 cycles. - Abstract: Herein, we are reporting a facile method to synthesis ZnFe{sub 2}O{sub 4}-based nanofibers (ZnFe{sub 2}O{sub 4}, ZnO–ZnFe{sub 2}O{sub 4} and Fe{sub 2}O{sub 3}–ZnFe{sub 2}O{sub 4}) via the electrospinning technique using zinc acetonate and ferric acetonate as the metal oxide precursor and polyvinyl pyrrolidone (PVP) as the polymer. The as-prepared electrospun nanofiber composites were calcined at 500 °C to obtain crystalline porous nanofibers. The effect of different compositions on the morphology of each sample as well as their electrochemical properties when employed as electrode materials was studied. The results show that the as-prepared electrodes exhibited excellent performance with their specific capacitances calculated from the CV curves as 590, 490 and 450 F g{sup −1} for Fe{sub 2}O{sub 3}–ZnFe{sub 2}O{sub 4}, ZnO–ZnFe{sub 2}O{sub 4} and ZnFe{sub 2}O{sub 4} respectively at a scan rate of 5 mV s{sup −1}. Excellent stability of the electrodes was also observed even after 3000 cycles. The results obtained suggest these electrode materials might be promising candidates for supercapacitor application.

  20. Degradation kinetics and mechanism of β-lactam antibiotics by the activation of H{sub 2}O{sub 2} and Na{sub 2}S{sub 2}O{sub 8} under UV-254 nm irradiation

    Energy Technology Data Exchange (ETDEWEB)

    He, Xuexiang [Environmental Engineering and Science Program, University of Cincinnati, Cincinnati, OH 45221-0012 (United States); Department of Civil and Environmental Engineering and Nireas-International Water Research Centre, School of Engineering, University of Cyprus, PO Box 20537, 1678 Nicosia (Cyprus); Mezyk, Stephen P. [Department of Chemistry and Biochemistry, California State University Long Beach, 1250 Bellflower Blvd., Long Beach, CA 90840 (United States); Michael, Irene; Fatta-Kassinos, Despo [Department of Civil and Environmental Engineering and Nireas-International Water Research Centre, School of Engineering, University of Cyprus, PO Box 20537, 1678 Nicosia (Cyprus); Dionysiou, Dionysios D., E-mail: dionysios.d.dionysiou@uc.edu [Environmental Engineering and Science Program, University of Cincinnati, Cincinnati, OH 45221-0012 (United States); Department of Civil and Environmental Engineering and Nireas-International Water Research Centre, School of Engineering, University of Cyprus, PO Box 20537, 1678 Nicosia (Cyprus)

    2014-08-30

    Graphical abstract: - Highlights: • Removal efficiency was comparable at different UV fluence rates but same fluence. • Reducing pH to 3 or 2 did not inhibit the removal of nitrobenzene by UV/S{sub 2}O{sub 8}{sup 2−}. • 1.84 × 10{sup −14} M [HO{sup •} ]{sub ss} and 3.10 × 10{sup −13} M [SO{sub 4}{sup •} {sup −}]{sub ss} in UV/S{sub 2}O{sub 8}{sup 2−} were estimated. • HO{sup •} reacted faster with the β-lactams than SO{sub 4}{sup •} {sup −} but sharing similar byproducts. • Transformation pathways included hydroxylation, hydrolysis and decarboxylation. - Abstract: The extensive production and usage of antibiotics have led to an increasing occurrence of antibiotic residuals in various aquatic compartments, presenting a significant threat to both ecosystem and human health. This study investigated the degradation of selected β-lactam antibiotics (penicillins: ampicillin, penicillin V, and piperacillin; cephalosporin: cephalothin) by UV-254 nm activated H{sub 2}O{sub 2} and S{sub 2}O{sub 8}{sup 2−} photochemical processes. The UV irradiation alone resulted in various degrees of direct photolysis of the antibiotics; while the addition of the oxidants improved significantly the removal efficiency. The steady-state radical concentrations were estimated, revealing a non-negligible contribution of hydroxyl radicals in the UV/S{sub 2}O{sub 8}{sup 2−} system. Mineralization of the β-lactams could be achieved at high UV fluence, with a slow formation of SO{sub 4}{sup 2−} and a much lower elimination of total organic carbon (TOC). The transformation mechanisms were also investigated showing the main reaction pathways of hydroxylation (+16 Da) at the aromatic ring and/or the sulfur atom, hydrolysis (+18 Da) at the β-lactam ring and decarboxylation (–44 Da) for the three penicillins. Oxidation of amine group was also observed for ampicillin. This study suggests that UV/H{sub 2}O{sub 2} and UV/S{sub 2}O{sub 8}{sup 2−} advanced

  1. Low-temperature atomic layer deposition of MoS{sub 2} films

    Energy Technology Data Exchange (ETDEWEB)

    Jurca, Titel; Wang, Binghao; Tan, Jeffrey M.; Lohr, Tracy L.; Marks, Tobin J. [Department of Chemistry and the Materials Research Center, Northwestern University, Evanston, IL (United States); Moody, Michael J.; Henning, Alex; Emery, Jonathan D.; Lauhon, Lincoln J. [Department of Materials Science and Engineering, and the Materials Research Center, Northwestern University, Evanston, IL (United States)

    2017-04-24

    Wet chemical screening reveals the very high reactivity of Mo(NMe{sub 2}){sub 4} with H{sub 2}S for the low-temperature synthesis of MoS{sub 2}. This observation motivated an investigation of Mo(NMe{sub 2}){sub 4} as a volatile precursor for the atomic layer deposition (ALD) of MoS{sub 2} thin films. Herein we report that Mo(NMe{sub 2}){sub 4} enables MoS{sub 2} film growth at record low temperatures - as low as 60 C. The as-deposited films are amorphous but can be readily crystallized by annealing. Importantly, the low ALD growth temperature is compatible with photolithographic and lift-off patterning for the straightforward fabrication of diverse device structures. (copyright 2017 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)

  2. Bioactivity and mineralization of hydroxyapatite with bioglass as sintering aid and bioceramics with Na{sub 3}Ca{sub 6}(PO{sub 4}){sub 5} and Ca{sub 5}(PO{sub 4}){sub 2}SiO{sub 4} in a silicate matrix

    Energy Technology Data Exchange (ETDEWEB)

    Demirkiran, Hande [Materials Science and Engineering Department, University of Texas at Arlington, Arlington, TX 76019 (United States); Mohandas, Arunesh; Dohi, Motokazi; Fuentes, Alonso; Nguyen, Kytai [Bioengineering Department, University of Texas at Arlington, Arlington, TX 76019 (United States); Aswath, Pranesh, E-mail: aswath@uta.edu [Materials Science and Engineering Department, University of Texas at Arlington, Arlington, TX 76019 (United States)

    2010-01-30

    Hydroxyapatite and Bioglass-45S5 were sintered together creating new ceramic compositions that yielded increased apatite deposition and osteoblast differentiation and proliferation in vitro compared to hydroxyapatite. The sintered products characterized by X-ray diffraction, revealed hydroxyapatite as the main phase when small quantities (1, 2.5 and 5 wt.%) of bioglass was added. Bioglass behaved as a sintering aid with {beta}-TCP (Ca{sub 3}(PO{sub 4}){sub 2}) being the minor phase. The amount of {beta}-TCP increased with the amount of bioglass added. In compositions with larger additions of bioglass (10 and 25 wt.%), new phases with compositions of calcium phosphate silicate (Ca{sub 5}(PO{sub 4}){sub 2}SiO{sub 4}) and sodium calcium phosphate (Na{sub 3}Ca{sub 6}(PO{sub 4}){sub 5}) were formed respectively within amorphous silicate matrices. In vitro cell culture studies of the ceramic compositions were examined using bone marrow stromal cell (BMSC). Cell proliferation and differentiation of bone marrow stromal cells into osteoblasts were determined by Pico Green DNA assays and alkaline phosphatase (ALP) activity, respectively. All hydroxyapatite-bioglass co-sintered ceramics exhibited larger cell proliferation compared to pure hydroxyapatite samples. After 6 days in cell culture, the ceramic with Ca{sub 5}(PO{sub 4}){sub 3}SiO{sub 4} in a silicate matrix formed by reacting hydroxyapatite with 10 wt.% bioglass exhibited the maximum proliferation of the BMSC's. The ALP activity was found to be largest in the ceramic with Na{sub 3}Ca{sub 6}(PO{sub 4}){sub 5} embedded in a silicate matrix synthesized by reacting hydroxyapatite with 25 wt.% bioglass.

  3. Evaluating x-ray detectors for radiographic applications: A comparison of nSCdS:Ag with Gd sub 2 O sub 2 S:Tb and Y sub 2 O sub 2 S:Tb screens

    CERN Document Server

    Kandarakis, I; Panayiotakis, G S; Nomicos, C D

    1997-01-01

    ZnSCdS:Ag was evaluated as a radiographic image receptor and was compared with Gd sub 2 O sub 2 S:Tb and Y sub 2 O sub 2 S:Tb phosphors often used in radiography. The valuation of a radiographic receptor was modelled as a three-step process: i) determination of light output intensity as related to the input radiation dose, (ii) determination of visible light characteristics with respect to radiographic optical detectors, and (iii) determination of image information transfer efficiency. The light intensity emitted per unit of x-ray exposure rate was measured and theoretically calculated for laboratory prepared screens with coating thicknesses from 20 to 220 mg cm sup - sup 2 and tube voltages rom 50 to 250 kVp. ZnSCdS:Ag light intensity was higher than that of d sub 2 O sub 2 S:Tb or Y sub 2 O sub 2 S:Tb for tube voltages less than 70 and 80 kVp respectively. ZnSCdS:Ag displayed the highest x-ray to light conversion efficiency (0.207) and had optical properties close to those of Gd sub 2 O sub 2 S:Tb nd Y sub ...

  4. No solid solution compounds in between the binaries. Syntheses and crystal structures of Nb(Br{sub 0.62(4)}Cl{sub 0.38(4)}){sub 2}Cl{sub 2} and NbI{sub 2}Cl{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Reckeweg, Olaf; Schleid, Thomas [Stuttgart Univ. (Germany). Inst. fuer Anorganische Chemie

    2018-04-01

    The anion-mixed niobium tetrahalides Nb(Br{sub 0.62(4)}Cl{sub 0.38(4)}){sub 2}Cl{sub 2} and NbI{sub 2}Cl{sub 2} were obtained by heating NbBr{sub 5} with NbCl{sub 5} and NbI{sub 5} with NbCl{sub 5}, respectively, in equimolar ratios with niobium metal in evacuated, torch-sealed silica ampoules at 720 K for 3 days. The orthorhombic title compounds form as very brittle black needles and were characterized by single-crystal X-ray diffraction [space group: Immm, Z=4; a=704.27(6), b=824.13(7), c=929.64(8) pm for Nb(Br{sub 0.62(4)}Cl{sub 0.38(4)}){sub 2}Cl{sub 2} and a=753.76(6), b=829.38(7) and c=983.41(8) pm for NbI{sub 2}Cl{sub 2}]. Surprisingly enough, these mixed-anionic halides are not isostructural with either NbCl{sub 4}, NbBr{sub 4} or NbI{sub 4}, but crystallize isotypically with TaI{sub 2}Cl{sub 2}, thus being examples for differential site occupancy stabilized materials. Structural features of other niobium(IV) halides are compiled and compared to those of Nb(Br{sub 0.62(4)}Cl{sub 0.38(4)}){sub 2}Cl{sub 2} and NbI{sub 2}Cl{sub 2}. Except for NbF{sub 4}, they all exhibit chains of trans-edge connected [NbX{sub 6}]{sup 2-} octahedra, which allow Peierls distortions to form Nb-Nb single bonds. The packing of these chains differ, however, depending on the actual halide or mixed-halide combination.

  5. XPS and EELS characterization of Mn{sub 2}SiO{sub 4}, MnSiO{sub 3} and MnAl{sub 2}O{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Grosvenor, A.P., E-mail: andrew.grosvenor@usask.ca [Department of Chemistry, University of Saskatchewan, Saskatoon, SK S7N 5C9 (Canada); Bellhouse, E.M., E-mail: erika.bellhouse@arcelormittal.com [Global R & D—Hamilton, ArcelorMittal Dofasco, 1330 Burlington St. E, Hamilton, ON L8N 3J5 (Canada); Korinek, A., E-mail: korinek@mcmaster.ca [Canadian Centre for Electron Microscopy, Brockhouse Institute for Materials Research, McMaster University, 1280 Main St. W., Hamilton, ON L8S 4M1 (Canada); Bugnet, M., E-mail: bugnetm@mcmaster.ca [Canadian Centre for Electron Microscopy, Brockhouse Institute for Materials Research, McMaster University, 1280 Main St. W., Hamilton, ON L8S 4M1 (Canada); McDermid, J.R., E-mail: mcdermid@mcmaster.ca [Steel Research Centre, McMaster University, 1280 Main St. W., Hamilton, ON L8S 4M1 (Canada)

    2016-08-30

    Graphical abstract: XPS and EELS spectra were acquired from Mn2Al2O4, MnSiO3 and Mn2SiO4 standards and unique features identified that will allow unambiguous identification of these compounds when studying the selective oxidation of advanced steels. - Highlights: • Mn2Al2O4, MnSiO3 and Mn2SiO4 standards were synthesized and characterized using both XPS and EELS. • Unique features in both the XPS high resolution and EELS spectra were identified for all compounds. • The spectra can be used to identify these compounds when studying the selective oxidation of steels. - Abstract: X-ray Photoelectron Spectroscopy (XPS) and Electron Energy Loss Spectroscopy (EELS) are strong candidate techniques for characterizing steel surfaces and substrate-coating interfaces when investigating the selective oxidation and reactive wetting of advanced high strength steels (AHSS) during the continuous galvanizing process. However, unambiguous identification of ternary oxides such as Mn{sub 2}SiO{sub 4}, MnSiO{sub 3}, and MnAl{sub 2}O{sub 4} by XPS or EELS, which can play a significant role in substrate reactive wetting, is difficult due to the lack of fully characterized standards in the literature. To resolve this issue, samples of Mn{sub 2}SiO{sub 4}, MnSiO{sub 3} and MnAl{sub 2}O{sub 4} were synthesized and characterized by XPS and EELS. The unique features of the XPS and EELS spectra for the Mn{sub 2}SiO{sub 4}, MnSiO{sub 3} and MnAl{sub 2}O{sub 4} standards were successfully derived, thereby allowing investigators to fully differentiate and identify these oxides at the surface and subsurface of Mn, Si and Al alloyed AHSS using these techniques.

  6. Low-temperature heat capacity and thermodynamic properties of [Re{sub 2}(Ile){sub 4}(H{sub 2}O){sub 8}](ClO{sub 4}){sub 6} (Re=Nd, Er, Ile=isoleucine)

    Energy Technology Data Exchange (ETDEWEB)

    Lan Xiaozheng; Tan Zhicheng; Liu Beiping; Nan Zhaodong; Sun Lixian; Xu Fen

    2003-06-03

    The heat capacities of two kinds of rare-earth element solid complexes with isoleucine [Re{sub 2}(Ile){sub 4}(H{sub 2}O){sub 8}](ClO{sub 4}){sub 6} (where Re=Nd, Er, and Ile=isoleucine) have been measured by an automatic adiabatic calorimeter in the temperature range from 80 to 370 K. Two solid-solid phase transitions were found from the C{sub p} curve of Nd formed complex in the range of 165-175 K with a peak temperature of 167.88 K and in the range of 195-210 K with a peak temperature of 202.13 K. The corresponding molar enthalpies of these phase transitions were determined to be 404.61 J mol{sup -1} and 2.955 kJ mol{sup -1}, respectively. One solid-solid phase transition was found for the Er formed complex in the range of 190-205 K with a peak temperature of 193.42 K. The corresponding molar enthalpy of this transition was 14.11 kJ mol{sup -1}. Smooth heat capacities and thermodynamic functions relative to the standard state (298.15 K), H{sub T}-H{sub 298.15}, S{sub T}-S{sub 298.15} and -[G{sub T}-G{sub 298.15}], of the two compounds, were calculated on basis of experimental heat capacity data. Possible mechanisms of thermal decompositions for the pair of compounds were suggested according to the thermogravimetric (TG) analysis.

  7. Investigation of optimum annealing parameters for formation of dip coated Cu{sub 2}ZnSnS{sub 4} thin film

    Energy Technology Data Exchange (ETDEWEB)

    Chaudhari, Sushmita; Kannan, P.K.; Dey, Suhash R., E-mail: suhash@iith.ac.in

    2016-08-01

    Cu{sub 2}ZnSnS{sub 4} (CZTS) is most attractive absorber material for inorganic solar cell applications because of its cost effective and ecofriendly nature. To obtain phase pure CZTS film, effects of annealing parameters on synthesis of CZTS thin film are investigated. CZTS films are deposited through dip coating method followed by heat treatment to form crystalline CZTS thin films. Factors influencing the crystallinity, morphology and composition of the films such as annealing temperature, time, rate and atmosphere are studied through X-Ray Diffraction, Raman Spectroscopy, Scanning Electron Microscopy and Energy Dispersive X-Ray Spectroscopy. After numerous experiments of synthesis of CZTS in different annealing conditions and its characterization, it is observed that 1.4 eV band gap CZTS thin film of kesterite structure is obtained by annealing the film in nitrogen atmosphere for 60 min at 300 °C with 10 °C/min ramping rate. - Highlights: • Dip coated Cu{sub 2}ZnSnS{sub 4} film is developed using non-hydrazine based precursor solution. • Optimum annealing condition to achieve best crystalline film is studied. • Optimal condition is 300 °C in N{sub 2} atmosphere for 60 min at 10 °C/min ramping rate. • Bandgap of prepared films is 1.4 eV, suitable for solar cell applications.

  8. Stabilization of MgCr<sub>2sub>O>4sub> spinel in slags of the
    SiO<sub>2sub>-CaO-MgO-Cr>2sub>O>3sub> system

    Directory of Open Access Journals (Sweden)

    Arredondo-Torres, V.

    2006-12-01

    Full Text Available El objetivo de este estudio es analizar el efecto del contenido de MgO y la basicidad de la escoria sobre la estabilidad de las especies mineralógicas del sistema de escoria SiO<sub>2sub>-CaOMgO-
    Cr<sub>2sub>O>3sub>. Se realizaron ensayos al equilibrio a 1600 °C bajo condiciones reductoras (pO2=10-9atm. El contenido de MgO fue de 0 a 12 % masa, el Cr<sub>2sub>O>3sub> de 10% y la basicidad de 1 y 1,5. También se realizó un análisis termodinámico para determinar las fases mineralógicas más estables en la escoria. Los resultados experimentales y calculados muestran que el Cr<sub>2sub>O>3sub> se encuentra principalmente ligado en una fase espinela MgCr<sub>2sub>O>4sub>, incluso a bajos contenidos de MgO. Los resultados obtenidos por microscopia electrónica de barrido (MEB-EDS, muestran la evidencia de tres estructuras cristalinas: (A Octaedros, los cuales
    corresponden a la espinela MgCr<sub>2sub>O>4sub>, (B Cristales alargados que corresponden a la formación de silicatos cálcicos y (C Matriz de silicatos cálcicos con impurezas de Mg y Cr que no cristalizaron por completo.

    El objetivo de este estudio es analizar el efecto del contenido de MgO y la basicidad de la escoria sobre la estabilidad de las especies mineralógicas del sistema de escoria SiO<sub>2sub>-CaOMgO-Cr>2sub>O>3sub>. Se realizaron ensayos al equilibrio a 1600 °C bajo condiciones reductoras (pO<sub>2sub>=10-9atm. El contenido de MgO fue de 0 a 12 % masa, el Cr<sub>2sub>O>3sub> de 10% y la basicidad de 1 y 1,5. También se realizó un análisis termodinámico para determinar las fases mineralógicas más estables en la escoria. Los resultados experimentales y calculados muestran que el Cr<sub>2sub>O>3sub> se encuentra principalmente ligado en una fase espinela MgCr<sub>2sub>O>4sub>, incluso a bajos contenidos de MgO. Los resultados obtenidos por

  9. Exploring the thermoelectric and magnetic properties of uranium selenides: Tl{sub 2}Ag{sub 2}USe{sub 4} and Tl{sub 3}Cu{sub 4}USe{sub 6}

    Energy Technology Data Exchange (ETDEWEB)

    Azam, Sikander; Khan, Saleem Ayaz [New Technologies – Research Center, University of West Bohemia, Univerzitni 8, 30614 Pilsen (Czech Republic); Din, Haleem Ud [Department of Physics, Hazara University, Mansehra (Pakistan); Khenata, Rabah [Laboratoire de Physique Quantique et de Modélisation Mathématique (LPQ3M), Département de Technologie, Université de Mascara, Mascara 29000 (Algeria); Goumri-Said, Souraya, E-mail: sosaid@alfaisal.edu [College of Science, Physics department, Alfaisal University, P.O. Box 50927, Riyadh 11533 (Saudi Arabia)

    2016-09-01

    The electronic, magnetic and thermoelectric properties of Tl{sub 2}Ag{sub 2}USe{sub 4} and Tl{sub 3}Cu{sub 4}USe{sub 6} compounds were investigated using the full potential linear augmented plane wave (FP-LAPW) method based on the density functional theory (DFT). The exchange correlation was treated with the generalized gradient approximation plus optimized effective Hubbard parameter and spin–orbit coupling (GGA+U+SOC). The present uranium selenides show narrow direct energy band gap values of 0.7 and 0.875 eV for Tl{sub 2}Ag{sub 2}USe{sub 4} and Tl{sub 3}Cu{sub 4}USe{sub 6} respectively. For both selenides U-d/f states are responsible for electrical transport properties. Uranium atoms were the most contributors in the magnetic moment compared to other atoms and show ferromagnetic nature. The spin density isosurfaces show the polarization of neighboring atoms of Uranium, such as silver/copper and selenium. Thermoelectric calculations reveal that Tl{sub 3}Cu{sub 4}USe{sub 6} is more suitable for thermoelectric device applications than Tl{sub 2}Ag{sub 2}USe{sub 4}. - Highlights: • Electronic, magnetic and thermoelectric properties of uranium selenides are investigated with DFT. • They show a narrow direct energy band gap of 0.7 and 0.875 eV. • U-d/f states are responsible for electrical transport properties. • Tl{sub 3}Cu{sub 4}USe{sub 6} is more suitable for thermoelectric device applications than Tl{sub 2}Ag{sub 2}USe{sub 4}.

  10. Structural, optical and electrical properties of Cu{sub 2}FeSnX{sub 4} (X = S, Se) thin films prepared by chemical spray pyrolysis

    Energy Technology Data Exchange (ETDEWEB)

    Khadka, Dhruba B.; Kim, JunHo, E-mail: jhk@inu.ac.kr

    2015-07-25

    Highlights: • CFTS(Se) thin films have been synthesized by low-cost spray-based deposition. • The fabricated films were found to be of stannite structure and p-type conductivity. • Band gaps of CFTS and CFTSe thin films are 1.37 and 1.11 eV, respectively. - Abstract: We report on fabrication of polycrystalline Cu{sub 2}FeSnX{sub 4} (X = S, Se) thin films by chemical spray pyrolysis subsequent with post-sulfurization and selenization. The post-annealing of as-sprayed Cu{sub 2}FeSnS{sub 4} (CFTS) films in sulfur and selenium ambient demonstrated drastically improved surface texture as well as crystallinity. The crystal lattice parameters calculated from X-ray diffraction patterns for post-annealed films were found to be consistent with stannite structure. The fabricated Cu{sub 2}FeSnS{sub 4} (CFTS) and Cu{sub 2}FeSnSe{sub 4} (CFTSe) films showed p-type conductivity with carrier concentration in the range of 10{sup 21} cm{sup −3} and mobility ∼1–5 cm{sup 2} V{sup −1} s{sup −1}. The band gap energies of post-sulfurized CFTS and post-selenized CFTSe films were estimated to be ∼1.37 eV and ∼1.11 eV with an error of ±0.02 eV by UV–Vis absorption, respectively, which are promising for photovoltaic application.

  11. Osmotic and activity coefficients of {l_brace}y Na{sub 2}SO{sub 4} + (1 - y) ZnSO{sub 4}{r_brace}(aq) at T = 298.15 K

    Energy Technology Data Exchange (ETDEWEB)

    Marjanovic, V. [High Technical School, Trg Svetog Save 34, 31 000 Uzice (Serbia and Montenegro); Ninkovic, R. [Faculty of Technology and Metallurgy, University of Belgrade, Karnegijeva 4, 11 000 Belgrade (Serbia and Montenegro); Miladinovic, J. [Faculty of Technology and Metallurgy, University of Belgrade, Karnegijeva 4, 11 000 Belgrade (Serbia and Montenegro)]. E-mail: duma@elab.tmf.bg.ac.yu; Todorovic, M. [Faculty of Technology and Metallurgy, University of Belgrade, Karnegijeva 4, 11 000 Belgrade (Serbia and Montenegro); Pavicevic, V. [Faculty of Technology and Metallurgy, University of Belgrade, Karnegijeva 4, 11 000 Belgrade (Serbia and Montenegro)

    2005-02-01

    The osmotic coefficients of the mixed electrolyte solution {l_brace}y Na{sub 2}SO{sub 4} + (1 - y) ZnSO{sub 4}{r_brace}(aq) have been measured by the isopiestic method, at T = 298.5 K. The experimental results were treated by Scatchard's, Pitzer-Kim's and Clegg-Pitzer-Brimblecombe's methods for mixed-electrolyte solutions. By these methods, the activity coefficients for Na{sub 2}SO{sub 4} and ZnSO{sub 4} were calculated and compared. The Scatchard interaction parameters are used for calculation of the excess Gibbs free energy as a function of ionic strength and ionic-strength fraction of Na{sub 2}SO{sub 4}. Also, the Zdanovskii's rule of linearity is tested.

  12. CO<sub>2sub> capture from IGCC gas streams using the AC-ABC process

    Energy Technology Data Exchange (ETDEWEB)

    Nagar, Anoop [SRI International, Menlo Park, CA (United States); McLaughlin, Elisabeth [SRI International, Menlo Park, CA (United States); Hornbostel, Marc [SRI International, Menlo Park, CA (United States); Krishnan, Gopala [SRI International, Menlo Park, CA (United States); Jayaweera, Indira [SRI International, Menlo Park, CA (United States)

    2017-02-16

    The objective of this project was to develop a novel, low-cost CO<sub>2sub> capture process from pre-combustion gas streams. The bench-scale work was conducted at the SRI International. A 0.15-MWe integrated pilot plant was constructed and operated for over 700 hours at the National Carbon Capture Center, Wilsonville, AL. The AC-ABC (ammonium carbonate-ammonium bicarbonate) process for capture of CO<sub>2sub> and H<sub>2sub>S from the pre-combustion gas stream offers many advantages over Selexol-based technology. The process relies on the simple chemistry of the NH>3sub>-CO>2sub>-H>2sub>O-H>2sub>S system and on the ability of the aqueous ammoniated solution to absorb CO<sub>2sub> at near ambient temperatures and to release it as a high-purity, high-pressure gas at a moderately elevated regeneration temperature. It is estimated the increase in cost of electricity (COE) with the AC-ABC process will be ~ 30%, and the cost of CO<sub>2sub> captured is projected to be less than $27/metric ton of CO<sub>2sub> while meeting 90% CO<sub>2sub> capture goal. The Bechtel Pressure Swing Claus (BPSC) is a complementary technology offered by Bechtel Hydrocarbon Technology Solutions, Inc. BPSC is a high-pressure, sub-dew-point Claus process that allows for nearly complete removal of H<sub>2sub>S from a gas stream. It operates at gasifier pressures and moderate temperatures and does not affect CO<sub>2sub> content. When coupled with AC-ABC, the combined technologies allow a nearly pure CO<sub>2sub> stream to be captured at high pressure, something which Selexol and other solvent-based technologies cannot achieve.

  13. Optoelectronic properties of XIn{sub 2}S{sub 4} (X = Cd, Mg) thiospinels through highly accurate all-electron FP-LAPW method coupled with modified approximations

    Energy Technology Data Exchange (ETDEWEB)

    Yousaf, Masood [Department of Physics, Ulsan National Institute of Science and Technology, Ulsan 689-798 (Korea, Republic of); Physics Department, Faculty of Science, Universiti Teknologi Malaysia, Skudai 81310, Johor (Malaysia); Dalhatu, S.A. [Physics Department, Faculty of Science, Universiti Teknologi Malaysia, Skudai 81310, Johor (Malaysia); Murtaza, G. [Department of Physics, Islamia College, Peshawar, KPK (Pakistan); Khenata, R. [Laboratoire de Physique Quantique et de Modélisation Mathématique (LPQ3M), Département de Technologie, Université de Mascara, 29000 Mascara (Algeria); Sajjad, M. [School of Electronic Engineering, Beijing University of Posts and Telecommunications, Beijing 100876 (China); Musa, A. [Physics Department, Faculty of Science, Universiti Teknologi Malaysia, Skudai 81310, Johor (Malaysia); Rahnamaye Aliabad, H.A. [Department of Physics, Hakim Sabzevari University (Iran, Islamic Republic of); Saeed, M.A., E-mail: saeed@utm.my [Physics Department, Faculty of Science, Universiti Teknologi Malaysia, Skudai 81310, Johor (Malaysia)

    2015-03-15

    Highlights: • Highly accurate all-electron FP-LAPW+lo method is used. • New physical parameters are reported, important for the fabrication of optoelectronic devices. • A comparative study that involves FP-LAPW+lo method and modified approximations. • Computed band gap values have good agreement with the experimental values. • Optoelectronic results of fundamental importance can be utilized for the fabrication of devices. - Abstract: We report the structural, electronic and optical properties of the thiospinels XIn{sub 2}S{sub 4} (X = Cd, Mg), using highly accurate all-electron full potential linearized augmented plane wave plus local orbital method. In order to calculate the exchange and correlation energies, the method is coupled with modified techniques such as GGA+U and mBJ-GGA, which yield improved results as compared to the previous studies. GGA+SOC approximation is also used for the first time on these compounds to examine the spin orbit coupling effect on the band structure. From the analysis of the structural parameters, robust character is predicted for both materials. Energy band structures profiles are fairly the same for GGA, GGA+SOC, GGA+U and mBJ-GGA, confirming the indirect and direct band gap nature of CdIn{sub 2}S{sub 4} and MgIn{sub 2}S{sub 4} materials, respectively. We report the trend of band gap results as: (mBJ-GGA) > (GGA+U) > (GGA) > (GGA+SOC). Localized regions appearing in the valence bands for CdIn{sub 2}S{sub 4} tend to split up nearly by ≈1 eV in the case of GGA+SOC. Many new physical parameters are reported that can be important for the fabrication of optoelectronic devices. Optical spectra namely, dielectric function (DF), refractive index n(ω), extinction coefficient k(ω), reflectivity R(ω), optical conductivity σ(ω), absorption coefficient α(ω) and electron loss function are discussed. Optical’s absorption edge is noted to be 1.401 and 1.782 for CdIn{sub 2}S{sub 4} and MgIn{sub 2}S{sub 4}, respectively. The

  14. Controllable solvothermal synthesis and photocatalytic properties of complex (oxy)fluorides K{sub 2}TiOF{sub 4}, K{sub 3}TiOF{sub 5}, K{sub 7}Ti{sub 4}O{sub 4}F{sub 7} and K{sub 2}TiF{sub 6}

    Energy Technology Data Exchange (ETDEWEB)

    Sheng Jie [Division of Nanomaterials and Nanochemistry, Hefei National Laboratory for Physical Sciences at Microscale, Hefei, Anhui 230026 (China); Department of Chemistry, University of Science and Technology of China, Hefei, Anhui 230026 (China); Tang Kaibin, E-mail: kbtang@ustc.edu.cn [Division of Nanomaterials and Nanochemistry, Hefei National Laboratory for Physical Sciences at Microscale, Hefei, Anhui 230026 (China); Department of Chemistry, University of Science and Technology of China, Hefei, Anhui 230026 (China); Cheng Wei; Wang Junli; Nie Yanxiang; Yang Qing [Division of Nanomaterials and Nanochemistry, Hefei National Laboratory for Physical Sciences at Microscale, Hefei, Anhui 230026 (China); Department of Chemistry, University of Science and Technology of China, Hefei, Anhui 230026 (China)

    2009-11-15

    Complex (oxy)fluorides K{sub 2}TiF{sub 6}, K{sub 2}TiOF{sub 4}, K{sub 3}TiOF{sub 5} and K{sub 7}Ti{sub 4}O{sub 4}F{sub 7} have been successfully synthesized for the first time through a controllable solvothermal route involving different solvents, for example, methanol, methanol-H{sub 2}O and methanol-H{sub 2}O{sub 2}. The as-prepared products were characterized by X-ray powder diffraction, N{sub 2} surface area adsorption, scanning electron microscope, Fourier transform infrared spectroscopy, UV-vis absorption spectra and X-ray fluorescence. The influences of reaction conditions such as the ratio of methanol to H{sub 2}O{sub 2} or methanol to H{sub 2}O, reaction temperature on the phase, crystallizability and purity of the (oxy)fluorides products were discussed in detail. Meanwhile, the photocatalytic behaviors of the as-prepared K{sub 2}TiF{sub 6}, K{sub 2}TiOF{sub 4}, K{sub 3}TiOF{sub 5} and K{sub 7}Ti{sub 4}O{sub 4}F{sub 7} were evaluated by degradation of rhodamine B molecules, and the results showed that all of the products possessed photocatalytic activities in the order of K{sub 2}TiOF{sub 4} > K{sub 2}TiF{sub 6} > K{sub 7}Ti{sub 4}O{sub 4}F{sub 7} > K{sub 3}TiOF{sub 5} at room temperature under the UV light.

  15. Growth of anodic films on compound semiconductor electrodes: InP in aqueous (NH sub 4) sub 2 S

    CERN Document Server

    Buckley, D N

    2002-01-01

    Film formation on compound semiconductors under anodic conditions is discussed. The surface properties of InP electrodes were examined following anodization in a (NH sub 4) sub 2 S electrolyte. The observation of a current peak in the cyclic voltammetric curve was attributed to selective etching of the substrate and a film formation process. AFM images of samples anodized in the sulfide solution revealed surface pitting. Thicker films formed at higher potentials exhibited extensive cracking as observed by optical and electron microscopy, and this was explicitly demonstrated to occur ex situ rather than during the electrochemical treatment. The composition of the thick film was identified as In sub 2 S sub 3 by EDX and XPS. The measured film thickness varies linearly with the charge passed, and comparison between experimental thickness measurements and theoretical estimates for the thickness indicate a porosity of over 70 %. Cracking is attributed to shrinkage during drying of the highly porous film and does n...

  16. Fabrication, characterization and application of Cu{sub 2}ZnSn(S,Se){sub 4} absorber layer via a hybrid ink containing ball milled powders

    Energy Technology Data Exchange (ETDEWEB)

    Li, Chunran [State Key Laboratory of Superhard Materials and College of Physics, Jilin University, Changchun 130023 (China); Key Laboratory of Physics and Technology for Advanced Batteries (Ministry of Education), College of Physics, Jilin University, Changchun 130012 (China); College of Mathematics and Physics, Bohai University, Jinzhou 121013 (China); Yao, Bin, E-mail: binyao@jlu.edu.cn [State Key Laboratory of Superhard Materials and College of Physics, Jilin University, Changchun 130023 (China); Key Laboratory of Physics and Technology for Advanced Batteries (Ministry of Education), College of Physics, Jilin University, Changchun 130012 (China); Li, Yongfeng, E-mail: liyongfeng@jlu.edu.cn [Key Laboratory of Physics and Technology for Advanced Batteries (Ministry of Education), College of Physics, Jilin University, Changchun 130012 (China); Xiao, Zhenyu [State Key Laboratory of Superhard Materials and College of Physics, Jilin University, Changchun 130023 (China); Ding, Zhanhui [Key Laboratory of Physics and Technology for Advanced Batteries (Ministry of Education), College of Physics, Jilin University, Changchun 130012 (China); Zhao, Haifeng; Zhang, Ligong; Zhang, Zhenzhong [State Key Laboratory of Luminescence and Applications, Changchun Institute of Optics, Fine Mechanics and Physics, Chinese Academy of Sciences, No. 3888 Dongnanhu Road, Changchun 130033 (China)

    2015-09-15

    Highlights: • CZTS powders are prepared from binary sulfides by a low cost ball milling process. • Elaborated on phase evolution and formation mechanism of CZTS. • Proposed a hybrid ink approach to resolve difficulty in deposition of CZTS film. • CZTSSe solar cells with highest efficiency of 4.2% are fabricated. • Small-grained CZTS layer hinders the collection of minority carriers. - Abstract: Cu{sub 2}ZnSnS{sub 4} (CZTS) powder with kesterite structure was prepared by ball milling of mixture of Cu{sub 2}S, ZnS and SnS{sub 2} powders for more than 15 h. By dispersing the milled CZTS powder in a Cu-, Zn- and Sn-chalcogenide precursor solution, a hybrid ink was fabricated. With the hybrid ink, a precursor CZTS film was deposited on Mo coated soda-lime glass by spin-coating. In order to obtain Cu{sub 2}ZnSn(S,Se){sub 4} (CZTSSe) absorber film with kesterite structure, the CZTS film was annealed at 560 °C for 15 min in Se ambient. It is demonstrated that the annealed film is dominated by a thick layer of kesterite CZTSSe with larger grain size and Cu{sub 8}Fe{sub 3}Sn{sub 2}(S,Se){sub 12} impurity phase with the exception of a very thin layer of kesterite CZTS with smaller grain size at interface between the CZTSSe and Mo layers. Solar cell device was fabricated by using the annealed CZTSSe film as absorber layer, and its conversion efficiency reached 4.2%. Mechanism of formation of the kesterite CZTS powder and CZTSSe film as well as effect of impurity phases on conversion efficiency are discussed in the present paper. The present results suggest that the hybrid ink approach combining with ball milling is a simple, low cost and promising method for preparation of kesterite CZTSSe absorber film and CZTSSe-based solar cell.

  17. Carbon-based catalytic briquettes for the reduction of NO: Effect of H{sub 2}SO{sub 4} and HNO{sub 3} carbon support treatment

    Energy Technology Data Exchange (ETDEWEB)

    A. Boyano; M.E. Galvez; R. Moliner; M.J. Lazaro [Instituto de Carboquimica CSIC, Zaragoza (Spain)

    2008-08-15

    The influence of treating carbon with sulphuric and nitric acids on the activity of a carbon-based briquette catalyst for NO reduction with NH{sub 3} was examined in a fixed-bed reactor at low temperature (150{sup o}C). The briquette catalysts were prepared from a low-rank coal and a commercial tar pitch. The active phase was impregnated from a suspension of ashes of petroleum coke by means of an equilibrium adsorption method. The catalytic behaviour of NO reduction over acid treated briquettes was found to vary with the surface characteristics of the carbon support. This suggests that the number of oxygen-containing sites as well as vanadium load and dispersion affect the reaction activity. In the presence of oxygen, the SCR activity is enhanced with a nitric acid treatment, activity is promoted by the presence of acidic surface groups such as carboxyl and lactone, which can help not only to create a reservoir of reactants on the catalysts surface but also to improve the dispersion or even increase the amount of vanadium loading. Therefore, the results of this study suggest that the formation of acidic sites on the surface is an important step for NO reduction with NH{sub 3} over carbon-based catalysts. Additional techniques such as XPS and TPD to characterize the oxygen surface and those such as N{sub 2} adsorption to characterize the textural properties were also used in this study. 46 refs., 6 figs., 5 tabs.

  18. Layered ordering of vacancies of lead iron phosphate Pb{sub 3}Fe{sub 2}(PO{sub 4}){sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Malakho, A.P. [Moscow State Univ., Dept. of Material Science (Russian Federation); Morozov, V.A.; Pokholok, V.; Lazoryak, B.I. [Moscow State Univ., Dept. of Chemisty (Russian Federation); Morozov, V.A.; Van Tendeloo, G. [Antwerp Univ., EMAT (Belgium)

    2005-07-01

    Lead iron phosphate Pb{sub 3}Fe{sub 2}(PO{sub 4}){sub 4} has been synthesized by solid state method and characterized by X-ray powder and electron diffraction, differential scanning calorimetry, Moessbauer and infrared spectroscopy. A structural model for Pb{sub 3}Fe{sub 2}(PO{sub 4}){sub 4} is proposed and is refined by the Rietveld method. The compound crystallizes in the monoclinic space group P2{sub 1}/c with a=9.0065(6) Angstroms, b=9.0574(6) Angstroms, c=9.3057(6) Angstroms, {beta}=116.880(4) degrees, V=677.10(8) (Angstroms){sup 3}, Z=2, R{sub wp}=3.52%, R{sub p}=2.66%. It exhibits a structure with a three-dimensional open framework. The 3D framework is formed by PO{sub 4} tetrahedra and FeO{sub 6} octahedra connected via common vertices. 3/4 of cavities in the framework are occupied by lead and 1/4 are vacant. (authors)

  19. Synthesis, crystal structure, and ionic conductivity of a new layered metal phosphate, Li{sub 2}Sr{sub 2}Al(PO{sub 4}){sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Sung-Chul; Kwak, Hyun-Jung [Department of Energy Systems Research, Ajou University, Suwon 16499 (Korea, Republic of); Yoo, Chung-Yul [Advanced Materials & Devices Laboratory, Korea Institute of Energy Research, Daejeon 34129 (Korea, Republic of); Yun, Hoseop [Department of Energy Systems Research, Ajou University, Suwon 16499 (Korea, Republic of); Kim, Seung-Joo, E-mail: sjookim@ajou.ac.kr [Department of Energy Systems Research, Ajou University, Suwon 16499 (Korea, Republic of)

    2016-11-15

    A new layered metal phosphate, Li{sub 2}Sr{sub 2}Al(PO{sub 4}){sub 3}, was synthesized in the form of either a single-crystal or polycrystalline powder using the molten hydroxide flux method or a solid-state reaction, respectively. Li{sub 2}Sr{sub 2}Al(PO{sub 4}){sub 3} crystallizes to the P2{sub 1}/n (Z=4) monoclinic space group with lattice parameters a≈4.95 Å, b≈22.06 Å, c≈8.63 Å, and β≈91.5°. The structure is composed of stacked [LiSrAl(PO{sub 4}){sub 2}] layers alternating regularly with [LiSrPO{sub 4}] layers. In the [LiSrAl(PO{sub 4}){sub 2}] sublattice, the AlO{sub 6} octahedra and PO{sub 4} tetrahedra are tilted cooperatively to form an anionic, corrugated, two-dimensional [Al(PO{sub 4}){sub 2}]{sup 3−} framework that can be regarded as a “distorted-glaserite” structure. The [LiSrPO{sub 4}] sublattice is that of a layered block containing a six-membered ring formed from alternating linkages of LiO{sub 4} and PO{sub 4} tetrahedra. The six-membered rings show a boat-type arrangement with the up(U) or down(D) pointing sequence, UUDUUD. The interspace between the two sublattices generates a two-dimensional pathway for Li{sup +} ion conduction. The impedance measurement indicated that Li{sub 2}Sr{sub 2}Al(PO{sub 4}){sub 3} had a moderate ion conductivity (σ≈1.30×10{sup −4} S cm{sup −1} at 667 K), with an activation energy E{sub a}≈1.02 eV. - Graphical abstract: Polyhedral view of Li{sub 2}Sr{sub 2}Al(PO{sub 4}){sub 3}. Li{sup +} ions are represented by green spheres, Sr atoms by white spheres, AlO{sub 6} groups by octahedra, and PO{sub 4} groups by tetrahedra. - Highlights: • New compound Li{sub 2}Sr{sub 2}Al(PO{sub 4}){sub 3} is reported. • The crystal structure is investigated by single-crystal XRD analysis. • The structure is formed by the alternate stacking of two different sublattices. • Correlation between the crystal structure and ionic conductivity is discussed.

  20. Synthesis of Zn(BH{sub 4}){sub 2} and Gas Absorption and Release Characteristics of Zn(BH{sub 4}){sub 2}, Ni, or Ti-Added MgH{sub 2}–Based Alloys

    Energy Technology Data Exchange (ETDEWEB)

    Kwak, Young Jun; Lee, Seong Ho; Kwon, Sung Nam; Park Il Woo; Song, Myoung Youp [Chonbuk National University, Jeonju (Korea, Republic of)

    2015-07-15

    A sample [named Zn(BH{sub 4}){sub 2}(+NaCl)] was synthesized by milling ZnCl{sub 2} and NaBH{sub 4} at 400 rpm under argon gas for 2 h. And Zn(BH{sub 4}){sub 2}(+NaCl)+MgH{sub 2} sample was prepared by milling MgH{sub 2} in a planetary ball mill and mixing with the Zn(BH{sub 4}){sub 2}(+NaCl) synthesized by milling for 4 h in a mortar with a pestle. Then the gas-release characteristics of the two samples were investrigated. Analyses of XRD patterns and FT-IR spectra, as well as TGA, DTA, and SEM observations, were also performed. After heating the samples to 400 ℃, the weight losses of Zn(BH{sub 4}){sub 2}(+NaCl) and Zn(BH{sub 4}){sub 2}(+NaCl)+MgH{sub 2} were 11.2 and 8.2 wt%, respectively, with respect to the sample weight. The DTA results for the two samples showed a decomposition peak for Zn(BH{sub 4}){sub 2} at about 61 ℃. The DTA result of Zn(BH{sub 4}){sub 2}(+NaCl) + MgH{sub 2} showed a decomposition peak for MgH{sub 2} at about 374 ℃. A sample of Zn(BH{sub 4}){sub 2}(+NaCl)+MgH{sub 2} to which Ni, and Ti were added, with a composition of 90 wt% MgH{sub 2}-5 wt% Zn(BH{sub 4}){sub 2}(+NaCl)-2.5 wt% Ni-2.5 wt% Ti, in which a large amount of MgH2 is contained in order to make a large quantity of hydrogen be absorbed and released reversibly, was also prepared. The experimental results showed that addition of Zn(BH{sub 4}){sub 2}(+NaCl), Ni, or Ti increased the dehydriding rate of MgH{sub 2}, while decreased its initial hydriding rate.

  1. Comparative study of low-temperature photoluminescence and thermally stimulated current in quinary Tl{sub 4}Ga{sub 3}InSe{sub 6}S{sub 2} layered crystals

    Energy Technology Data Exchange (ETDEWEB)

    Gasanly, N.M., E-mail: nizami@metu.edu.tr [Physics Department, Middle East Technical University, 06800 Ankara (Turkey); Virtual International Scientific Research Centre, Baku State University, 1148 Baku (Azerbaijan)

    2016-04-15

    Photoluminescence (PL) and thermally stimulated current (TSC) spectra of Tl{sub 4}Ga{sub 3}InSe{sub 6}S{sub 2} layered crystals grown by Bridgman method have been studied in the wavelength region of 560–690 nm and the temperature range of 15–45 K (PL) and in the temperature region of 10–90 K (TSC). A broad PL band centered at 620 nm (2.00 eV) was observed at T=15 K. Variations of emission band has been studied as a function of excitation laser intensity in the 0.7–36.5 mW cm{sup −2} range. Radiative transitions from donor level located at 150 meV below the bottom of conduction band to shallow acceptor level located at 10 meV above the top of the valence band were suggested to be responsible for the observed PL band. TSC curve of Tl{sub 4}Ga{sub 3}InSe{sub 6}S{sub 2} crystal exhibited one broad peak at about 41 K. The activation energy of trap level was found to be 11 meV. An energy level diagram showing transitions in the band gap of the crystal was plotted taking into account the results of PL and TSC measurements carried out below room temperature.

  2. Unconventional superconductivity in Sr{sub 2}RuO{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Ying [Department of Physics and Materials Research Institute, Pennsylvania State University, University Park, PA 16802 (United States); Key Laboratory of Artificial Structures and Quantum Control (Ministry of Education), Department of Physics and Astronomy, Shanghai Jiao Tong University, Shanghai 200240 (China); Collaborative Innovation Center of Advanced Microstructures, Nanjing 210093 (China); Mao, Zhi-Qiang [Department of Physics and Engineering Physics, Tulane University, New Orleans, LA 70118 (United States)

    2015-07-15

    Highlights: • Constraints on and experimental support to unconventional superconductivity in Sr{sub 2}RuO{sub 4}. • Phase-sensitive determination of the pairing symmetry in Sr{sub 2}RuO{sub 4}. • Response of superconductivity to mechanical perturbations. • Superconductivity in non-bulk Sr{sub 2}RuO{sub 4}. • Unresolved issues and outlook in Sr{sub 2}RuO{sub 4} research. - Abstract: Sr{sub 2}RuO{sub 4}, featuring a layered perovskite crystalline and quasi-two-dimensional electronic structure, was first synthesized in 1959. Unconventional, p-wave pairing was predicted for Sr{sub 2}RuO{sub 4} by Rice and Sigrist and Baskaran shortly after superconductivity in this material was discovered in 1994. Experimental evidence for unconventional superconductivity in Sr{sub 2}RuO{sub 4} has been accumulating in the past two decades and reviewed previously. In this article, we will first discuss constraints on the pairing symmetry of superconductivity in Sr{sub 2}RuO{sub 4} and summarize experimental evidence supporting the unconventional pairing symmetry in this material. We will then present several aspects of the experimental determination of the unconventional superconductivity in Sr{sub 2}RuO{sub 4} in some detail. In particular, we will discuss the phase-sensitive measurements that have played an important role in the determination of the pairing symmetry in Sr{sub 2}RuO{sub 4}. The responses of superconductivity to the mechanical perturbations and their implications on the mechanism of superconductivity will be discussed. A brief survey of various non-bulk Sr{sub 2}RuO{sub 4} will also be included to illustrate the many unusual features resulted from the unconventional nature of superconductivity in this material system. Finally, we will discuss some outstanding unresolved issues on Sr{sub 2}RuO{sub 4} and provide an outlook of the future work on Sr{sub 2}RuO{sub 4}.

  3. Structural, magnetic, and dielectric properties of multiferroic Co{sub 1−x}Mg{sub x}Cr{sub 2}O{sub 4} nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Kamran, M.; Ullah, A. [Nanomagnetism and Nanotechnology Laboratory, International Islamic University, Islamabad 44000 (Pakistan); Rahman, S. [Department of Material Science and Engineering, University of Science and Technology of China Hefei, Anhui 230026 (China); Tahir, A. [Department of Physics, Quaid-e-Azam University, Islamabad 44000 (Pakistan); Nadeem, K., E-mail: kashif.nadeem@iiu.edu.pk [Nanomagnetism and Nanotechnology Laboratory, International Islamic University, Islamabad 44000 (Pakistan); Beijing National Laboratory for Condensed Matter Physics, National Laboratory for Superconductivity, Institute of Physics, Chinese Academy of Sciences, P.O. Box 603, Beijing 100190 (China); Anis ur Rehman, M. [Applied Thermal Physics Laboratory, Department of Physics, COMSATS Institute of Information Technology, Islamabad 44000 (Pakistan); Hussain, S. [Magnetism Laboratory, Department of Physics, COMSATS Institute of Information Technology, Islamabad 44000 (Pakistan)

    2017-07-01

    Highlights: • Properties of multiferroic Co{sub 1−x}Mg{sub x}Cr{sub 2}O{sub 4} nanoparticles have been studied. • XRD showed that CoCr{sub 2}O{sub 4} and MgCr{sub 2}O{sub 4} are cubic normal spinel structure. • Rietveld refinement of XRD showed no impurity phases. • T{sub c} and T{sub s} showed decreasing trend with increasing Mg concentration. • Dielectric properties were improved for x = 0.6 Mg concentration. - Abstract: We examined the structural, magnetic, and dielectric properties of Co{sub 1−x}Mg{sub x}Cr{sub 2}O{sub 4} nanoparticles with composition x = 0, 0.2, 0.4, 0.5, 0.6, 0.8 and 1 in detail. X-ray diffraction (XRD) revealed normal spinel structure for all the samples. Rietveld refinement fitting results of the XRD showed no impurity phases which signifies the formation of single phase Co{sub 1−x}Mg{sub x}Cr{sub 2}O{sub 4} nanoparticles. The average crystallite size showed a peak behaviour with maxima at x = 0.6. Raman and Fourier transform infrared (FTIR) spectroscopy also confirmed the formation of single phase normal spinel for all the samples and exhibited dominant vibrational changes for x ≥ 0.6. For x = 0 (CoCr{sub 2}O{sub 4}), zero field cooled/field cooled (ZFC/FC) magnetization curves showed paramagnetic (PM) to ferrimagnetic (FiM) transition at T{sub c} = 97 K and a conical spiral magnetic order at T{sub s} = 30 K. The end members CoCr{sub 2}O{sub 4} (x = 0) and MgCr{sub 2}O{sub 4} (x = 1) are FiM and antiferromagnetic (AFM), respectively. T{sub c} and T{sub s} showed decreasing trend with increasing x, followed by an additional AFM transition at T{sub N} = 15 K for x = 0.6. The system finally stabilized and changed to highly frustrated AFM structure at x = 1 due to formation of pure MgCr{sub 2}O{sub 4}. High field FC curves (5T) depicted nearly no effect on spiral magnetic state, which is attributed to strong exchange B-B magnetic interactions at low temperatures. Dielectric parameters showed a non-monotonous behaviour with

  4. Generation of MoS{sub 2} quantum dots by laser ablation of MoS{sub 2} particles in suspension and their photocatalytic activity for H{sub 2} generation

    Energy Technology Data Exchange (ETDEWEB)

    Baldoví, Herme G.; Latorre-Sánchez, Marcos; Esteve-Adell, Iván [Universitat Politècnica de València, Instituto Universitario de Tecnología Química CSIC-UPV and Departamento de Química (Spain); Khan, Anish; Asiri, Abdullah M. [King Abdulaziz University, Center of Excellence for Advanced Materials Research (Saudi Arabia); Kosa, Samia A. [King Abdulaziz University, Chemistry Department, Faculty of Science (Saudi Arabia); Garcia, Hermenegildo, E-mail: hgarcia@qim.upv.es [Universitat Politècnica de València, Instituto Universitario de Tecnología Química CSIC-UPV and Departamento de Química (Spain)

    2016-08-15

    MoS{sub 2} quantum dots (QDs) have been obtained in colloidal suspensions by 532 nm laser ablation (7 ns fwhp/pulse, 50 mJ/pulse) of commercial MoS{sub 2} particles in acetonitrile. High-resolution transmission electron microscopy images show a lateral size distribution from 5 to 20 nm, but a more homogeneous particle size of 20 nm can be obtained by silica gel chromatography purification in acetonitrile. MoS{sub 2} QDs obtained by laser ablation are constituted by 3–6 MoS{sub 2} layers (1.8–4 nm thickness) and exhibit photoluminescence whose λ{sub PL} varies from 430 to 530 nm depending on the excitation wavelength. As predicted by theory, the confinement effect and the larger periphery in MoS{sub 2} QDs increasing the bandgap and having catalytically active edges are reflected in an enhancement of the photocatalytic activity for H{sub 2} generation upon UV–Vis irradiation using CH{sub 3}OH as sacrificial electron donor due to the increase in the reduction potential of conduction band electrons and the electron transfer kinetics.

  5. A facile and low cost synthesis of earth abundant element Cu{sub 2}ZnSnS{sub 4} (CZTS) nanocrystals: Effect of Cu concentrations

    Energy Technology Data Exchange (ETDEWEB)

    Shin, Seung Wook; Han, Jun Hee [Department of Materials Science and Engineering, KAIST, 335 Gwahangno, Yuseong-gu, Daejeon 305-701 (Korea, Republic of); Park, Chan Yeong; Kim, Sae-Rok; Park, Yeon Chan; Agawane, G.L. [Photonics Technology Research Institute, Department of Materials Science and Engineering, Chonnam National University, 300 Yongbong-Dong, Buk-Gu, Gwangju 500-757 (Korea, Republic of); Moholkar, A.V. [Electrochemical Mat. Lab, Department of Physics, Shivaji University, Kolhapur 416-004 (India); Yun, Jae Ho [Photovoltaic Research Group, Korea Institute of Energy Research, 71-2 Jang-Dong, Yuseong-Gu, Daejeon 305-343 (Korea, Republic of); Jeong, Chae Hwan [Solar City Center, Development of Advanced Components and Materials Korea Institute of Industrial Technology, Gwangju 500-480 (Korea, Republic of); Lee, Jeong Yong, E-mail: j.y.lee@kaist.ac.kr [Department of Materials Science and Engineering, KAIST, 335 Gwahangno, Yuseong-gu, Daejeon 305-701 (Korea, Republic of); Kim, Jin Hyeok, E-mail: jinhyeok@chonnam.ac.kr [Photonics Technology Research Institute, Department of Materials Science and Engineering, Chonnam National University, 300 Yongbong-Dong, Buk-Gu, Gwangju 500-757 (Korea, Republic of)

    2012-11-15

    Highlights: Black-Right-Pointing-Pointer Cu{sub 2}ZnSnS{sub 4} (CZTS) nanocrystals (NCs) were prepared by sulfurization of microwave assisted precursor without toxic chemicals. Black-Right-Pointing-Pointer Effect of Cu concentration on the properties of CZTS NCs was investigated using various analysis methods. Black-Right-Pointing-Pointer The properties of CZTS NCs was strongly related to the Cu concentrations. - Abstract: Cu{sub 2}ZnSnS{sub 4} (CZTS) nanocrystals (NCs) were synthesized by sulfurization of microwave assisted precursor powders without toxic chemicals. The effects of different Cu concentration from 0.01 to 0.025 M on the structural, morphological, compositional, chemical and optical properties of CZTS NCs were investigated. X-ray diffraction patterns, X-ray photoelectron spectroscopy and transmission electron microscopy results showed that the precursor powder contains several broad peaks that could not be assigned to CZTS, ZnS, Cu{sub 2-x}S, Sn{sub 2}S{sub 3} and Cu{sub 2}SnS{sub 3}. However, the sulfurized NCs showed both kesterite CZTS and Cu- and Sn-based secondary phases except for that formed at Cu concentration of 0.02 M. Inductively coupled plasma (ICP) results showed that the presence of Cu in the sulfurized CZTS NCs increased with increasing Cu concentration from 16.57 to 32.94 at.% while Zn and Sn in the sulfurized CZTS NCs decreased with increasing Cu concentration. UV-Vis spectroscopy results showed that the absorption coefficient of the sulfurized NCs was over 10{sup 4} cm{sup -1} in the visible region and band gap energy of the sulfurized CZTS NCs decreased from 1.65 to 1.28 eV with increasing Cu concentration.

  6. The oxidation of ReCl{sub 5} with oleum: synthesis and crystal structure of Re{sub 2}O{sub 4}Cl{sub 4}(SO{sub 4})

    Energy Technology Data Exchange (ETDEWEB)

    Betke, Ulf; Wickleder, Mathias S. [Carl von Ossietzky University of Oldenburg, Institute of Pure and Applied Chemistry (Germany)

    2012-01-15

    The reaction of ReCl{sub 5} and fuming sulfuric acid (25 % SO{sub 3}) in a sealed glass tube at 200 C led to red, needle shaped single crystals of Re{sub 2}O{sub 4}Cl{sub 4}(SO{sub 4}) (monoclinic, C2/c, a = 1501.8(2) pm, b = 1545.9(2) pm, c = 945.18(8) pm, β = 98.761(9) , Z = 8). In the crystal structure the [ReO{sub 2}] moieties are linked by [SO{sub 4}]{sup 2-} tetrahedra to chains along the [101] direction. Each sulfate ion connects four rhenium atoms, additional two chloride ions complete the octahedral coordination sphere of each rhenium atom according to {sup 1}{sub ∞}[ReO{sub 2/1}Cl{sub 2/1}(SO{sub 4}){sub 2/4}]. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  7. Synthesis, characterization, and chemical bonding analysis of the lithium alkaline-earth metal gallide nitrides Li{sub 2}(Ca{sub 3}N){sub 2}[Ga{sub 4}] and Li{sub 2}(Sr{sub 3}N){sub 2}[Ga{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Pathak, Manisha; Bobnar, Matej; Ormeci, Alim; Hoehn, Peter [Chemische Metallkunde, Max-Planck-Institut fuer Chemische Physik fester Stoffe, Dresden (Germany); Stoiber, Dominik; Niewa, Rainer [Institut fuer Anorganische Chemie, Universitaet Stuttgart (Germany); Ovchinnikov, Alexander [Chemische Metallkunde, Max-Planck-Institut fuer Chemische Physik fester Stoffe, Dresden (Germany); Department of Chemistry and Biochemistry, University of Delaware, Newark, DE (United States)

    2017-11-17

    Large single crystals of Li{sub 2}(Ca{sub 3}N){sub 2}[Ga{sub 4}] and Li{sub 2}(Sr{sub 3}N){sub 2}[Ga{sub 4}] up to several mm in size were grown from mixtures of the respective elements and binary alkaline-earth metal nitrides in reactive lithium melts employing a modified high-temperature centrifugation-aided filtration (HTCAF) technique. The main structural features of these isotypic phases are stella quadrangula building units [Ga{sub 4}]Li{sub 4/2} and octahedra (Nae{sub 6/2}), which form two independent interpenetrating networks. The phases crystallize in the η-carbide structure and represent diamagnetic small bandgap semiconductors. Real-space chemical bonding analysis indicates predominantly ionic bonding. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  8. Study of irradiation damages in MgAl{sub 2}O{sub 4} and ZnAl{sub 2}O{sub 4} spinels in the framework of nuclear waste transmutation; Dommages d'irradiation dans des ceramiques de structure spinelle MgAl{sub 2}O{sub 4} et ZnAl{sub 2}O{sub 4} application a la transmutation des dechets nucleaires

    Energy Technology Data Exchange (ETDEWEB)

    Thiriet-Dodane, C

    2002-07-01

    The transmutation of minor actinides in-reactor is one solution currently being studied for the long time management of nuclear waste. In the heterogeneous concept the radionuclides are incorporating in an inert ceramic matrix. The support material must be insensitive to radiation damage. Fission product damage is the main radiation damage source during the transmutation process and therefore it is of the utmost importance to study their effects. We irradiated spinels MgAl{sub 2}O{sub 4} (matrix of reference) and ZnAl{sub 2}O{sub 4} by fast ions (by example: {sup 86}Kr of approximately 400 MeV) simulating the fission products. Under these conditions, the damage is primarily due to the electronic energy losses (S{sub e}). One of the structural features of spinel AB{sub 2}O{sub 4} is that the two cations (A{sup 2+} and B{sup 3+}) can exchange their site. This phenomenon is quantified by the inversion parameter. We highlight by XRD in grazing incidence that the structural changes observed in MgAl{sub 2}O{sub 4} correspond to an order-disorder transition from the cation sub-networks and not to a phase shift as described in the literature. Using other techniques characterizing the space group (Raman spectroscopy) as well as the local order (NMR 27Al, spectroscopy of absorption X with the thresholds K of Al and Zn), we confirm this interpretation. Moreover, for a fluence of 10{sup 14} ions/cm{sup 2}, the loss of the order at long distance is observed thus meaning a beginning of amorphization of material. The ZnAl{sub 2}O{sub 4} spinel presents the same behaviour. For this last spinel, an evolution of the inversion parameter according to the stopping power 2 was highlighted after irradiation by ions {sup 86}Kr from approximately 20 MeV. We illustrate our study by the analysis of the results obtained in XRD of an irradiation out of composite fuel (MgAl{sub 2}O{sub 4} + UO{sub 2}) called THERMHET. (authors)

  9. Beta radiation induced luminescence of polycrystalline Cu-doped Li{sub 2}B{sub 4}O{sub 7}

    Energy Technology Data Exchange (ETDEWEB)

    Cruz-Zaragoza, E., E-mail: ecruz@nucleares.unam.mx [Instituto de Ciencias Nucleares, Universidad Nacional Autónoma de México, A.P. 70543, México D.F. 04510, México (Mexico); Furetta, C. [Instituto de Ciencias Nucleares, Universidad Nacional Autónoma de México, A.P. 70543, México D.F. 04510, México (Mexico); Marcazzó, J.; Santiago, M. [Instituto de Física Arroyo Seco (UNCPBA) and CIFICEN (UNCPBA – CICPBA – CONICET), Pinto 399, 7000 Tandil (Argentina); Guarneros, C. [Centro de Investigación en Ciencia y Tecnología Avanzada- IPN, Carretera Puerto Industrial Altamira Km 14.5, 896000 Altamira, Tamaulipas, México (Mexico); Consejo Nacional de Ciencia y Tecnología, Av. Insurgentes Sur 1582, 03940 México D.F., México (Mexico); Pacio, M. [Centro de Investigación en Dispositivos Semiconductores, Instituto de Ciencias Universidad Autónoma de Puebla, Av. 14 Sur, 72570 Puebla, México (Mexico); Palomino, R. [Facultad de Ciencias Físico-Matemáticas, Benemérita Universidad Autónoma de Puebla, Av. San Claudio y 18 Sur, 72570 Puebla, México (Mexico)

    2016-11-15

    Thermoluminescence (TL) and radioluminescence (RL) properties of polycrystalline lithium tetraborate (Li{sub 2}B{sub 4}O{sub 7}) doped with different concentrations of copper (0.25, 0.5, 1 wt %) under beta irradiation have been investigated. The feasibility of using this borate in radiation dosimetry at low doses has been evaluated. Tissue equivalent Li{sub 2}B{sub 4}O{sub 7} was prepared by solid state reaction using mixing stoichiometric compositions of lithium carbonate (Li{sub 2}CO{sub 3}) and boric acid (H{sub 3}BO{sub 3}) and a solution of CuCl{sub 2} as dopant. The glow curve of the most efficient copper doped borate (Li{sub 2}B{sub 4}O{sub 7}:Cu 0.5 wt %) shows a main stable peak centered at 225 °C and a second low temperature peak centered at 80 °C. The low temperature peak fades completely after 24 h of storage in darkness and at room temperature or after an annealing at 120 °C for 10 s. The main peak of the Li{sub 2}B{sub 4}O{sub 7}:Cu remains constant. The TL response of Li{sub 2}B{sub 4}O{sub 7}:Cu shows good linearity in the analyzed dose range. The stability and repeatability of RL signals of the borate have been studied and the Li{sub 2}B{sub 4}O{sub 7}:Cu (0.5 wt %) shows the higher RL emission and a stable and repetitive response. Results show that polycrystalline Li{sub 2}B{sub 4}O{sub 7}:Cu has prospects to be used in beta radiation dosimetry. - Highlights: • Polycrystalline Cu-doped lithium tetraborate (LTB) was obtained by high temperature solid state reaction. • Beta-irradiated LTB:Cu (0.5 wt %) showed to have the highest TL and RL response. • A very good TL linearity in the dose range from 0.01 up to 100 Gy was obtained. • No fading is observed when an annealing at 120 °C for 10 s is carried out. • Results show that LTB:Cu has good prospects to be used in beta radiation dosimetry.

  10. Atom-probe tomographic study of interfaces of Cu{sub 2}ZnSnS{sub 4} photovoltaic cells

    Energy Technology Data Exchange (ETDEWEB)

    Tajima, S., E-mail: e0954@mosk.tytlabs.co.jp; Asahi, R.; Itoh, T.; Hasegawa, M.; Ohishi, K. [Toyota Central R and D Labs., Inc., 41-1 Yokomichi, Nagakute, Aichi 480-1192 (Japan); Isheim, D.; Seidman, D. N. [Northwestern University, Evanston, Illinois 60208-3108 (United States)

    2014-09-01

    The heterophase interfaces between the CdS buffer layer and the Cu{sub 2}ZnSnS{sub 4} (CZTS) absorption layers are one of the main factors affecting photovoltaic performance of CZTS cells. We have studied the compositional distributions at heterophase interfaces in CZTS cells using three-dimensional atom-probe tomography. The results demonstrate: (a) diffusion of Cd into the CZTS layer; (b) segregation of Zn at the CdS/CZTS interface; and (c) a change of oxygen and hydrogen concentrations in the CdS layer depending on the heat treatment. Annealing at 573 K after deposition of CdS improves the photovoltaic properties of CZTS cells probably because of the formation of a heterophase epitaxial junction at the CdS/CZTS interface. Conversely, segregation of Zn at the CdS/CZTS interface after annealing at a higher temperature deteriorates the photovoltaic properties.

  11. Synthesis, structural, electronic and linear electro-optical features of new quaternary Ag{sub 2}Ga{sub 2}SiS{sub 6} compound

    Energy Technology Data Exchange (ETDEWEB)

    Piasecki, M., E-mail: m.piasecki@ajd.czest.pl [Institute of Physics, Jan Dlugosz University, Armii Krajowej 13/15, PL-42-201 Czestochowa (Poland); Myronchuk, G.L. [Department of Solid State Physics, Lesya Ukrainka Eastern European National University, 13 Voli Ave., Lutsk 43025 (Ukraine); Parasyuk, O.V. [Department of Inorganic and Physical Chemistry, Lesya Ukrainka Eastern European National University, 13 Voli Ave., Lutsk 43025 (Ukraine); Khyzhun, O.Y. [Frantsevych Institute for Problems of Materials Science, National Academy of Sciences of Ukraine, 3 Krzhyzhanivsky St., Kyiv 03142 (Ukraine); Fedorchuk, A.O. [Department of Inorganic and Organic Chemistry, Lviv National University of Veterinary Medicine and Biotechnologies, 50 Pekarska Street, Lviv 79010 (Ukraine); Pavlyuk, V.V. [Department of Inorganic Chemistry, Ivan Franko National University of Lviv, 6 Kyryla and Mefodiya St., 79005 Lviv (Ukraine); Institute of Chemistry, Environment Protection and Biotechnology, Jan Dlugosz University, al. Armii Krajowej 13/15, 42-200 Czestochowa (Poland); Kozer, V.R.; Sachanyuk, V.P. [Department of Inorganic and Physical Chemistry, Lesya Ukrainka Eastern European National University, 13 Voli Ave., Lutsk 43025 (Ukraine); El-Naggar, A.M. [Physics Department, Faculty of Science, Ain Shams University, Abassia, Cairo 11566 (Egypt); Research Chair of Exploitation of Renewable Energy Applications in Saudi Arabia, Physics & Astronomy Department, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia); Albassam, A.A. [Research Chair of Exploitation of Renewable Energy Applications in Saudi Arabia, Physics & Astronomy Department, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia); Jedryka, J.; Kityk, I.V. [Faculty of Electrical Engineering, Czestochowa University Technology, Armii Krajowej 17, Czestochowa (Poland)

    2017-02-15

    For the first time phase equilibria and phase diagram of the AgGaS{sub 2}–SiS{sub 2} system were successfully explored by differential thermal and X-ray phase analysis methods. Crystal structure of low-temperature (LT) modification of Ag{sub 2}Ga{sub 2}SiS{sub 6} (LРў- Ag{sub 2}Ga{sub 2}SiS{sub 6}) was studied by X-ray powder method and it belongs to tetragonal space group I-42d, with unit cell parameters a=5.7164(4) Å, c=9.8023(7) Å, V=320.32(7) Å{sup 3}. Additional details regarding the crystal structure exploration are available at the web page Fachinformationszentrum Karlsruhe. X-ray photoelectron core-level and valence-band spectra were measured for pristine LРў- Ag{sub 2}Ga{sub 2}SiS{sub 6} crystal surface. In addition, the X-ray photoelectron valence-band spectrum of LРў-Ag{sub 2}Ga{sub 2}SiS{sub 6} was matched on a common energy scale with the X-ray emission S Kβ{sub 1,3} and Ga Kβ{sub 2} bands, which give information on the energy distribution of the S 3p and Ga 4p states, respectively. The presented X-ray spectroscopy results indicate that the valence S p and Ga p atomic states contribute mainly to the upper and central parts of the valence band of LРў-Ag{sub 2}Ga{sub 2}SiS{sub 6}, respectively, with a less significant contribution also to other valence-band regions. Band gap energy was estimated by measuring the quantum energy in the spectral range of the fundamental absorption. We have found that energy gap Eg is equal to 2.35 eV at 300 K. LT-Ag{sub 2}Ga{sub 2}SiS{sub 6} is a photosensitive material and reveals two spectral maxima on the curve of spectral photoconductivity spectra at λ{sub max1} =590 nm and λ{sub max2} =860 nm. Additionally, linear electro-optical effect of LT-Ag{sub 2}Ga{sub 2}SiS{sub 6} for the wavelengths of a cw He-Ne laser at 1150 nm was explored. - Graphical abstract: Manuscript present the technology of growth and investigation of properties a new quaternary compound Ag{sub 2}Ga{sub 2}SiS{sub 6

  12. Improved sensitivity and selectivity of pristine zinc oxide nanostructures to H2S gas: Detailed study on the synthesis reaction time

    CSIR Research Space (South Africa)

    Motaung, David E

    2016-11-01

    Full Text Available The gas sensing properties of ZnO nanostructures synthesized at various reaction times are reported in this study. The response of ZnO nanostructures to H(sub2), NH(sub3), H(sub2)S and NO(sub2) gases was investigated at different operating...

  13. A 3d-4f complex constructed by the assembly of a cationic template, [Cu(en){sub 2}]{sup 2+}, and a 3D anionic coordination polymer, [Sm{sub 2}(C{sub 2}O{sub 4}){sub 3}(C{sub 5}O{sub 5})(H{sub 2}O){sub 2}]{sup 2-}

    Energy Technology Data Exchange (ETDEWEB)

    Ke, Szu-Yu; Yeh, Chang-Tsung; Wang, Chih-Chieh [Department of Chemistry, Soochow University, Taipei, Taiwan (China); Lee, Gene-Hsiang [Instrumentation Center, National Taiwan University, Taipei, Taiwan (China); Sheu, Hwo-Shuenn [National Synchrotron Radiation Research Center, Hsinchu, Taiwan (China)

    2017-05-18

    A three-dimensional (3D) 3d-4f complex, [Cu(en){sub 2}][Sm{sub 2}(C{sub 5}O{sub 5})(C{sub 2}O{sub 4}){sub 3}(H{sub 2}O){sub 2}].8H{sub 2}O (1) (en = ethylenediamine, C{sub 5}O{sub 5}{sup 2-} = dianion of 4,5-dihydroxycyclopent-4-ene-1,2,3-trione), were prepared via the in-situ ring-opening oxidation reaction of croconate in the presence of the template-directed complex, [Cu(en){sub 2}]{sup 2+} cation. The structural characterization determined by X-ray diffraction determination reveals that the 3D anionic coordination polymer of [Sm{sub 2}(C{sub 2}O{sub 4}){sub 3}(C{sub 5}O{sub 5})(H{sub 2}O){sub 2}]{sup 2-} in 1 can be describe in terms of in-plane 2D honeycomb-like [Sm{sub 2}(C{sub 2}O{sub 4}){sub 3}] layered frameworks bridged by oxalate with bis-chelating mode, being mutually interlinked via the bridge of μ{sub 1,2,3,4}-croconate ligands with bis-chelating coordination mode to complete the 3D open framework, which gives rise to 1D channels with pore size of 14.023 x 11.893 Aa (longest atom-atom contact distances) along the b axis. The structure-directing complex, [Cu(en){sub 2}]{sup 2+}, and solvated water molecules are resided into these honeycomb-type hexagonal channels. The thermal stability of 1 was further studied by TGA and in-situ powder X-ray diffraction measurement. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  14. Facile fabrication of Bi{sub 2}S{sub 3}/SnS{sub 2} heterojunction photocatalysts with efficient photocatalytic activity under visible light

    Energy Technology Data Exchange (ETDEWEB)

    Gao, Xiaomin; Huang, Guanbo [Department of Chemistry, School of Science, Tianjin University, Tianjin 300072 (China); Gao, Haihuan [Tianjin Fourth Middle School, Tianjin 300021 (China); Pan, Cheng; Wang, Huan [Department of Chemistry, School of Science, Tianjin University, Tianjin 300072 (China); Yan, Jing, E-mail: yanjingls2012@163.com [Department of Chemistry, School of Science, Tianjin University, Tianjin 300072 (China); Collaborative Innovation Center of Chemical Science and Engineering, Tianjin 300072 (China); Liu, Yu [Department of Chemistry, School of Science, Tianjin University, Tianjin 300072 (China); Qiu, Haixia [Department of Chemistry, School of Science, Tianjin University, Tianjin 300072 (China); Collaborative Innovation Center of Chemical Science and Engineering, Tianjin 300072 (China); Ma, Ning [Department of Chemistry, School of Science, Tianjin University, Tianjin 300072 (China); Gao, Jianping [Department of Chemistry, School of Science, Tianjin University, Tianjin 300072 (China); Collaborative Innovation Center of Chemical Science and Engineering, Tianjin 300072 (China)

    2016-07-25

    In this work, Bi{sub 2}S{sub 3}/SnS{sub 2} heterojunction photocatalysts were prepared by combining a hydrothermal technique and a facile in situ growth method. The nanocomposites were characterized by X-ray diffraction, scanning electron microscopy, transmission electron microscopy, inductively coupled plasma spectroscopy, X-ray photoelectron spectroscopy, UV–Vis diffusion reflectance spectroscopy and room-temperature photoluminescence spectra. Their photocatalytic performances were evaluated by degrading methyl orange (MO) in aqueous solution (50 mg/L) under visible light (λ > 420 nm) irradiation. It was found that when the mass percentage of Bi{sub 2}S{sub 3} in Bi{sub 2}S{sub 3}/SnS{sub 2} was 7.95 wt%, the as-prepared Bi{sub 2}S{sub 3}/SnS{sub 2} nanocomposite showed the best photocatalytic activity for the degradation of MO. The highly improved performance of the Bi{sub 2}S{sub 3}/SnS{sub 2} nanocomposite was mainly ascribed to the efficient charge separation. - Highlights: • Facile fabrication of novel Bi{sub 2}S{sub 3}/SnS{sub 2} heterojunction photocatalysts. • High-performance photocatalyst for the degradation of organic pollutants. • Good recyclability of catalyst without photo-corrosion. • The photocatalytic mechanism was proposed.

  15. Photochemistry of U(BH/sub 4/)/sub 4/ and U(BD/sub 4/)/sub 4/

    Energy Technology Data Exchange (ETDEWEB)

    Paine, R T; Schonberg, P R; Light, R W [New Mexico Univ., Albuquerque (USA). Dept. of Chemistry; Danen, W C; Freund, S M

    1979-01-01

    U(BH/sub 4/)/sub 4/ and U(BD/sub 4/)/sub 4/ are observed to undergo complex degradation reactions promoted by broadband UV radiation. The primary products of these reactions appear to be U(BH/sub 4/)/sub 3/, B/sub 2/H/sub 6/, H/sub 2/, U(BD/sub 4/)/sub 3/, B/sub 2/D/sub 6/ and D/sub 2/. Further, U(BD/sub 4/)/sub 4/ undergoes a related decomposition reaction under the influence of CO/sub 2/ laser irradiation at 924.97 cm/sup -1/.

  16. Successive ionic layer adsorption and reaction deposited kesterite Cu{sub 2}ZnSnS{sub 4} nanoflakes counter electrodes for efficient dye-sensitized solar cells

    Energy Technology Data Exchange (ETDEWEB)

    Mali, Sawanta S.; Shim, Chang Su; Hong, Chang Kook, E-mail: hongck@chonnam.ac.kr

    2014-11-15

    Highlights: • Cu{sub 2}ZnSnS{sub 4} nanoflakes by SILAR technique. • Hydrothermal synthesis of TiO{sub 2}. • Counter electrode for DSSC application. • 4.48% conversion efficiency. - Abstract: In this investigation, we have successfully synthesized Cu{sub 2}ZnSnS{sub 4} (CZTS) nanoflakes by successive ionic layer adsorption and reaction (SILAR) method and used as a counter electrode in the hydrothermally grown TiO{sub 2} based dye sensitized solar cells (DSSCs). The prepared CZTS nanoflakes were characterized using X-ray powder diffraction (XRD), field emission scanning electron microscopy (FESEM), micro Raman spectroscopy and energy dispersive analysis. Our DSSCs results revealed that, compared with conventional Pt/FTO counter electrode DSSCs, nanoflakes of p-type CZTS as the photocathode and n-type TiO{sub 2} thin films as the photoanode shows an increased short circuit current (13.35 mA/cm{sup 2}) with 4.84% power conversion efficiency. The detailed interface properties of were analyzed by electrochemical impedance spectroscopy (EIS) measurements.

  17. Crystallographic isomorphism in the structural type of α-HgI{sub 2} by example of KHgI{sub 3} · H{sub 2}O, β-Ag{sub 2}HgI{sub 4}, and β-Cu{sub 2}HgI{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Borisov, S. V., E-mail: borisov@niic.nsc.ru; Magarill, S. A.; Pervukhina, N. V. [Russian Academy of Sciences, Nikolaev Institute of Inorganic Chemistry, Siberian Branch (Russian Federation)

    2017-03-15

    The structure of KHgI{sub 3} · H{sub 2}O is assigned to the family of crystal structures having the three-layer cubic packing of iodine anions with cations in the tetrahedral voids (the structures of α-HgI{sub 2}, β-Ag{sub 2}HgI{sub 4}, and β-Cu{sub 2}HgI{sub 4} among them). Crystallographic analysis shows that the nodes of the three-layer close packing are populated by iodine anions and K cations in the ratio 3/4: 1/4. Transformation of the structure of α-HgI{sub 2} into the structure of KHgI{sub 3} · H{sub 2}O can be formally represented as the replacement of (HgI){sub n}{sup +} fragments by (KH{sub 2}O){sub n}{sup +} fragments: (Hg{sub 2}I{sub 4})–(HgI){sup +} + (KH{sub 2}O){sub n}{sup +} = KHgI{sub 3} · H{sub 2}O. Perforated layers of vertex-sharing HgI{sub 4} tetrahedra break down into parallel isolated chains. Channels formed in place of I–Hg–I–Hg–fragments are occupied by–H{sub 2}O–K–-H{sub 2}-O-K-H{sub 2}O-chains weakly bound to neighbors.

  18. 2D-2D stacking of graphene-like g-C{sub 3}N{sub 4}/Ultrathin Bi{sub 4}O{sub 5}Br{sub 2} with matched energy band structure towards antibiotic removal

    Energy Technology Data Exchange (ETDEWEB)

    Ji, Mengxia; Di, Jun; Ge, Yuping; Xia, Jiexiang, E-mail: xjx@ujs.edu.cn; Li, Huaming, E-mail: lhm@ujs.edu.cn

    2017-08-15

    Highlights: • 2D-2D graphene-like g-C{sub 3}N{sub 4}/ultrathin Bi{sub 4}O{sub 5}Br{sub 2} materials have been prepared. • With matched energy band structure, the effective charge separation can be achieved. • The holes and O{sub 2}{sup −} are determined to be the main active species. - Abstract: A novel visible-light-driven 2D-2D graphene-like g-C{sub 3}N{sub 4}/ultrathin Bi{sub 4}O{sub 5}Br{sub 2} photocatalyst was prepared via a facile solvothermal method in the presence of reactable ionic liquid 1-hexadecyl-3-methylimidazolium bromide ([C{sub 16}mim]Br) for the first time. FT-IR, XPS and TEM analysis results demonstrated the successful introduction of the 2D graphene-like g-C{sub 3}N{sub 4} material to the Bi{sub 4}O{sub 5}Br{sub 2} system. DRS and BET analysis results indicated the existence of the g-C{sub 3}N{sub 4} could lead to the broaden absorption edge and larger surface area of the ultrathin Bi{sub 4}O{sub 5}Br{sub 2} nanosheets. The electrochemical analysis implied a fast transfer of the interfacial electrons and low recombination rate of photogenerated charge carriers in g-C{sub 3}N{sub 4}/Bi{sub 4}O{sub 5}Br{sub 2}, which could be assigned to the sufficient and tight contact between ultrathin Bi{sub 4}O{sub 5}Br{sub 2} and graphene-like g-C{sub 3}N{sub 4}. The quinolone antibiotic ciprofloxacin (CIP) was chosen as the target pollutant to evaluate the photocatalytic performance of the as-prepared samples under visible light irradiation. 1 wt% g-C{sub 3}N{sub 4}/Bi{sub 4}O{sub 5}Br{sub 2} composite exhibited the highest photocatalytic degradation performance among all of the as-prepared photocatalysts. The enhancement of photocatalytic activity was attributed to the maximum contact between graphene-like g-C{sub 3}N{sub 4} and ultrathin Bi{sub 4}O{sub 5}Br{sub 2} material with matched energy band structure, which enable the efficient charge seperation. A possible photocatalytic mechanism also was proposed.

  19. Color suppressed contributions to the decay modes B{sub d,s}{yields}D{sub s,d}D{sub s,d}, B{sub d,s}{yields}D{sub s,d}D{sup *}{sub s,d}, and B{sub d,s}{yields}D{sup *}{sub s,d} D{sup *}{sub s,d}

    Energy Technology Data Exchange (ETDEWEB)

    Eeg, J.O. [University of Oslo, Department of Physics, Blindern, Oslo (Norway); Fajfer, S. [University of Ljubljana, Department of Physics, Ljubljana (Slovenia); J. Stefan Institute, Ljubljana (Slovenia); Prapotnik, A. [J. Stefan Institute, Ljubljana (Slovenia)

    2005-07-01

    The amplitudes for decays of the type B{sub d,s}{yields}D{sub s,d}D{sub s,d}, have no factorizable contributions, while B{sub d,s}{yields}D{sub s,d}D{sup *}{sub s,d}, and B{sub d,s}{yields}D{sup *}{sub s,d}D{sup *}{sub s,d} have relatively small factorizable contributions through the annihilation mechanism. The dominant contributions to the decay amplitudes arise from chiral loop contributions and tree level amplitudes which can be obtained in terms of soft gluon emissions forming a gluon condensate. We predict that the branching ratios for the processes anti B{sup 0}{sub d}{yields}D{sub s}{sup +}D{sub s}{sup -}, anti B{sup 0}{sub d}{yields}D{sub s}{sup +*} D{sub s}{sup -} and anti B{sup 0}{sub d}{yields}D{sub s}{sup +}D{sub s}{sup -*} are all of order (2-3) x 10{sup -4}, while anti B{sup 0}{sub s}{yields}D{sub d}{sup +}D{sub d}{sup -}, anti B{sup 0}{sub s}{yields}D{sub d}{sup +*}D{sub d}{sup -} and anti B{sup 0}{sub s}{yields}D{sub d}{sup +}D{sub d}{sup -*} are of order (4-7) x 10{sup -3}. We obtain branching ratios for two D{sup *}'s in the final state of order two times bigger. (orig.)

  20. Structure elucidation of 3-[1-(6-methoxy-2-naphtyl)ethyl]-6-(2,4-dichlorophenyl)-7H-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazine, C<sub>23sub>H>18sub>Cl>2sub>N>4sub>OS from synchrotron X-ray powder diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Gündoğdu, Gülsüm; Aytaç, Sevim Peri; Müller, Melanie; Tozkoparan, Birsen; Kaynak, Filiz Betül

    2017-12-01

    The 3-[1-(6-methoxy-2-naphtyl)ethyl]-6-(2,4-dichlorophenyl)-7H-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazine, C<sub>23sub>H>18sub>Cl>2sub>N>4sub>OS compound was synthesized, as a member of the family of novel potential anticancer agents. The structure of the title compound was characterized by IR,1H-NMR, mass spectroscopy, and elemental analysis, previously. In this study, the crystal structure of this compound has been determined from synchrotron X-ray powder diffraction data. The crystal structure was solved by simulated annealing and the final structure was achieved by Rietveld refinement method using soft restrains on all interatomic bond lengths and angles. This compound crystallizes in space groupP21,Z= 2, with the unit-cell parametersa= 15.55645(11) Å,b= 8.61693(6) Å,c= 8.56702(6) Å,β= 104.3270(4)°, andV= 1112.68(1) Å3. In the crystal structure, strong C-H∙∙∙πand weak intermolecular hydrogen-bonding interactions link the molecules into a three-dimensional network. The molecules are in a head-to-head arrangement in the unit cell.

  1. Experimental determination and modeling of the solubility phase diagram of the ternary system (Li{sub 2}SO{sub 4} + K{sub 2}SO{sub 4} + H{sub 2}O) at 288.15 K

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Shiqiang, E-mail: wangshiqiang@tust.edu.cn [Tianjin Key Laboratory of Marine Resources and Chemistry, College of Marine Science and Engineering, Tianjin University of Science and Technology, Tianjin 300457 (China); Guo, Yafei [Tianjin Key Laboratory of Marine Resources and Chemistry, College of Marine Science and Engineering, Tianjin University of Science and Technology, Tianjin 300457 (China); Li, Dongchan [Engineering Research Center of Seawater Utilization Technology of Ministry of Education, Hebei University of Technology, Tianjin 300130 (China); Tang, Peng; Deng, Tianlong [Tianjin Key Laboratory of Marine Resources and Chemistry, College of Marine Science and Engineering, Tianjin University of Science and Technology, Tianjin 300457 (China)

    2015-02-10

    Highlights: • Solubility of the ternary system Li{sub 2}SO{sub 4} + K{sub 2}SO{sub 4} + H{sub 2}O at 288.15 K has been measured. • Phase diagram of this system was simulated and calculated by a thermodynamic model. • Li{sub 2}SO{sub 4}·K{sub 2}SO{sub 4} belongs to the incongruent double salt in this system. • Solution density was calculated using empirical equation. - Abstract: The solubility and density in the thermodynamic phase equilibria ternary system (Li{sub 2}SO{sub 4} + K{sub 2}SO{sub 4} + H{sub 2}O) at 288.15 K and 0.1 MPa were investigated experimentally with the method of isothermal dissolution equilibrium. This system at 288.15 K consists of two invariant points, three univariant isothermal dissolution curves; and three crystallization regions. The salt Li{sub 2}SO{sub 4}·K{sub 2}SO{sub 4} belongs to the incongruent double salt, and no solid solution was found. Based on the Pitzer model and its extended Harvie–Weare (HW) model, the mixing ion-interaction parameters of θ{sub Li,K}, ψ{sub Li,K,SO4} at 288.15 K and the solubility equilibrium constants K{sub sp} of solid phases Li{sub 2}SO{sub 4}·H{sub 2}O and Li{sub 2}SO{sub 4}·K{sub 2}SO{sub 4}, which are not reported in the literature were acquired. A comparison between the calculated and experimental results at 288.15 K for the ternary system shows that the calculated solubilities obtained with the extended HW model agree well with experimental data.

  2. Structural features of layered iron pnictide oxides (Fe{sub 2}As{sub 2})(Sr{sub 4}M{sub 2}O{sub 6})

    Energy Technology Data Exchange (ETDEWEB)

    Ogino, H., E-mail: tuogino@mail.ecc.u-tokyo.ac.j [Department of Applied Chemistry, University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656 (Japan); JST-TRIP, Sanban-cho, Chiyoda-ku, Tokyo 102-0075 (Japan); Sato, S.; Matsumura, Y.; Kawaguchi, N.; Ushiyama, K. [Department of Applied Chemistry, University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656 (Japan); JST-TRIP, Sanban-cho, Chiyoda-ku, Tokyo 102-0075 (Japan); Katsura, Y. [Magnetic Materials Laboratory, RIKEN, 2-1 Hirosawa, Wako-shi, Saitama 351-0198 (Japan); Horii, S. [JST-TRIP, Sanban-cho, Chiyoda-ku, Tokyo 102-0075 (Japan); Kochi University of Technology, Kami, Kochi 782-8502 (Japan); Kishio, K.; Shimoyama, J. [Department of Applied Chemistry, University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656 (Japan); JST-TRIP, Sanban-cho, Chiyoda-ku, Tokyo 102-0075 (Japan)

    2010-12-15

    Structural features of newly found perovskite-based iron pnictide oxide system have been studied. Compared to REFePnO system, perovskite-based system tend to have smaller Pn-Fe-Pn angle and higher pnictogen height owing to low electronegativity of alkaline earth metal and small repulsive force between pnictogen and oxigen atoms. As-Fe-As angles of (Fe{sub 2}As{sub 2})(Sr{sub 4}Cr{sub 2}O{sub 6}), (Fe{sub 2}As{sub 2})(Sr{sub 4}V{sub 2}O{sub 6}) and (Fe{sub 2}Pn{sub 2})(Sr{sub 4}MgTiO{sub 6}) are close to ideal tetrahedron and those pnictogen heights of about 1.40 A are close to NdFeAsO with optimized carrier concentration. These structural features of this system may lead to realization of high-T{sub c} superconductivity in this system.

  3. Photoluminescence and thermoluminescence properties of Tb{sup 3+} doped K{sub 3}Gd(PO{sub 4}){sub 2} nanophosphor

    Energy Technology Data Exchange (ETDEWEB)

    Gupta, Palvi; Bedyal, A.K. [School of Physics, Shri Mata Vaishno Devi University, Katra, 182320 Jammu and Kashmir (India); Kumar, Vinay, E-mail: vinaykdhiman@yahoo.com [School of Physics, Shri Mata Vaishno Devi University, Katra, 182320 Jammu and Kashmir (India); Department of Physics, University of the Free State, P.O. Box 339, Bloemfontein ZA9300 (South Africa); Khajuria, Y. [School of Physics, Shri Mata Vaishno Devi University, Katra, 182320 Jammu and Kashmir (India); Lochab, S.P. [Inter University Accelerator Centre, Anura Asaf Ali Marg, P. O. Box 10502, New Delhi 110067 (India); Pitale, S.S. [Crystal Technology Laboratory,TPD, Bhabha Atomic Research Centre Trombay, Mumbai 400085 (India); Department of Physics, University of the Free State, P.O. Box 339, Bloemfontein ZA9300 (South Africa); Ntwaeaborwa, O.M.; Swart, H.C. [Department of Physics, University of the Free State, P.O. Box 339, Bloemfontein ZA9300 (South Africa)

    2014-12-15

    Energy level diagram of Tb{sup 3+} ion in the K{sub 3}Gd(PO{sub 4}){sub 2} host lattice. - Highlights: • First time, a detailed TL and PL study on undoped and Tb{sup 3+} doped K{sub 3}Gd(PO{sub 4}){sub 2} nanophosphor. • Combustion method was employed to synthesize the Tb{sup 3+} doped K{sub 3}Gd(PO{sub 4}){sub 2} nanophosphor. • Mechanism of excitation and emission in undoped and Tb{sup 3+} doped K{sub 3}Gd(PO{sub 4}){sub 2} nanophosphor was given. - Abstract: Tb{sup 3+} doped nanoparticulate K{sub 3}Gd(PO{sub 4}){sub 2} phosphor was prepared by combustion method using urea as a fuel. The structure, optical and luminescent properties of the phosphor were studied by X-ray diffraction (XRD), scanning electron microscopy (SEM), diffuse reflectance spectroscopy (DRS), photoluminescence spectroscopy (PL), and thermoluminescence (TL) spectroscopy. In undoped K{sub 3}Gd(PO{sub 4}){sub 2}, the excitation and emission peaks at 273 nm and 323 nm belongs to the {sup 8}S{sub 7/2} → {sup 6}I{sub J(J=7/2)} and {sup 6}P{sub J(J=7/2)} → {sup 8} S{sub 7/2} transitions of Gd{sup 3+} while green emission was observed in the Tb{sup 3+} doped K{sub 3}Gd(PO{sub 4}){sub 2}. TL study was carried out after exposing the samples to γ-radiations (0.1–5 kGy) in the K{sub 3}Gd(PO{sub 4}){sub 2}:Tb{sup 3+} (1.5 mol%). The calculated kinetic parameters were compared with different methods. The band gap of the phosphor was estimated as 5.80 eV. The green shade of the Tb{sup 3+} ion with the CIE coordinates (x, y) as (0.29, 0.54) was in good agreement with the well known green phosphors.

  4. AOI [3] High-Temperature Nano-Derived Micro-H<sub>2sub> and - H<sub>2sub>S Sensors

    Energy Technology Data Exchange (ETDEWEB)

    Sabolsky, Edward M. [West Virginia Univ., Morgantown, WV (United States)

    2014-08-01

    The emissions from coal-fired power plants remain a significant concern for air quality. This environmental challenge must be overcome by controlling the emission of sulfur dioxide (SO<sub>2sub>) and hydrogen sulfide (H<sub>2sub>S) throughout the entire coal combustion process. One of the processes which could specifically benefit from robust, low cost, and high temperature compatible gas sensors is the coal gasification process which converts coal and/or biomass into syngas. Hydrogen (H<sub>2sub>), carbon monoxide (CO) and sulfur compounds make up 33%, 43% and 2% of syngas, respectively. Therefore, development of a high temperature (>500°C) chemical sensor for in-situ monitoring of H<sub>2sub>, H<sub>2sub>S and SO2<sub>2sub> levels during coal gasification is strongly desired. The selective detection of SO<sub>2sub>/H>2sub>S in the presence of H<sub>2sub>, is a formidable task for a sensor designer. In order to ensure effective operation of these chemical sensors, the sensor system must inexpensively function within harsh temperature and chemical environment. Currently available sensing approaches, which are based on gas chromatography, electrochemistry, and IR-spectroscopy, do not satisfy the required cost and performance targets. This work focused on the development microsensors that can be applied to this application. In order to develop the high- temperature compatible microsensor, this work addressed various issues related to sensor stability, selectivity, and miniaturization. In the research project entitled “High-Temperature Nano-Derived Micro-H<sub>2sub> and -H<sub>2sub>S Sensors”, the team worked to develop micro-scale, chemical sensors and sensor arrays composed of nano-derived, metal-oxide composite materials to detect gases like H<sub>2sub>, SO<sub>2sub>, and H<sub>2sub>S within high-temperature environments (>500°C). The research was completed in collaboration with NexTech Materials, Ltd. (Lewis Center, Ohio). Nex

  5. Molecular Simulations and Theoretical Predictions for Adsorption and Diffusion of CH{sub 4}/H{sub 2} and CO{sub 2}/CH{sub 4} Mixtures in ZIFs

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Jinchen; Keskin, Seda; Sholl, David S; Johnson, J. Karl

    2011-05-01

    Adsorption and diffusion of CO{sub 2}/CH{sub 4} and CH{sub 4}/H{sub 2} mixtures were computed in zeolite imidazolate frameworks (ZIFs), ZIF-68 and ZIF-70, using atomically detailed simulations. Adsorption selectivity, diffusion selectivity, and membrane selectivity of ZIFs were calculated based on the results of atomistic simulations. Mixture adsorption isotherms predicted by the ideal adsorbed solution theory agree well with the results of molecular simulations for both ZIFs. Mixture diffusivity calculations indicate that diffusion of CH{sub 4} is increased with increasing concentration of H{sub 2} in the CH{sub 4}/H{sub 2} mixture, while the diffusivity of H{sub 2} decreases with increasing CH{sub 4} concentration. In contrast, the diffusivity of CH{sub 4} is essentially independent of the concentration of CO{sub 2} in the CO{sub 2}/CH{sub 4} mixture, while CO{sub 2} diffusivity decreases with increased CH{sub 4} loading, even though the diffusivity of CH{sub 4} is substantially larger than that of CO{sub 2}. This unusual behavior can be explained in terms of differences in adsorption site preferences due to charge–quadrupole interactions.

  6. Structural characterization of two new quaternary chalcogenides: CuCo{sub 2}InTe{sub 4} and CuNi{sub 2}InTe{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Delgado, Gerzon E.; Grima-Gallardo, Pedro; Nieves, Luis, E-mail: gerzon@ula.ve [Universidad de Los Andes, Merida (Venezuela, Bolivarian Republic of); Cabrera, Humberto [Centro Multidisciplinario de Ciencias, Instituto Venezolano de Investigaciones Cientificas (IVIC), Merida (Venezuela, Bolivarian Republic of); Glenn, Jennifer R.; Aitken, Jennifer A. [Department of Chemistry and Biochemistry, Duquesne University, Pittsburgh, PA (United States)

    2016-11-15

    The crystal structure of the chalcogenide compounds CuCo{sub 2}InTe{sub 4} and CuNi{sub 2}InTe{sub 4} , two new members of the I-II{sub 2}-III-VI{sub 4} family, were characterized by Rietveld refinement using X-ray powder diffraction data. Both materials crystallize in the tetragonal space group I4-bar 2m (No. 121), Z = 2, with a stannite-type structure, with the binaries CoTe and NiTe as secondary phases. (author)

  7. Description and crystal structure of albrechtschraufite, MgCa{sub 4}F{sub 2}[UO{sub 2}(CO{sub 3}){sub 3}]{sub 2}.17-18H{sub 2}O

    Energy Technology Data Exchange (ETDEWEB)

    Mereiter, K. [Vienna Univ. of Technology (Austria). Inst. of Chemical Technologies and Analytics

    2013-04-15

    Albrechtschraufite, MgCa{sub 4}F{sub 2}[UO{sub 2}(CO{sub 3}){sub 3}]{sub 2}.17-18H{sub 2}O, triclinic, space group P anti 1, a = 13.569(2), b = 13.419(2), c = 11.622(2) Aa, α = 115.82(1), β = 107.61(1), γ = 92.84(1) (structural unit cell, not reduced), V = 1774.6(5) Aa{sup 3}, Z = 2, Dc = 2.69 g/cm{sup 3} (for 17.5 H{sub 2}O), is a mineral that was found in small amounts with schroeckingerite, NaCa{sub 3}F[UO{sub 2}(CO{sub 3}){sub 3}](SO{sub 4}).10H{sub 2}O, on a museum specimen of uranium ore from Joachimsthal (Jachymov), Czech Republic. The mineral forms small grain-like subhedral crystals (= 0.2 mm) that resemble in appearance liebigite, Ca{sub 2}[UO{sub 2}(CO{sub 3}){sub 3}]. ∝ 11H{sub 2}O. Colour pale yellow-green, luster vitreous, transparent, pale bluish green fluorescence under ultraviolet light. Optical data: Biaxial negative, nX = 1.511(2), nY = 1.550(2), nZ = 1.566(2), 2V = 65(1) (λ = 589 nm), r < v weak. After qualitative tests had shown the presence of Ca, U, Mg, CO{sub 2} and H{sub 2}O, the chemical formula was determined by a crystal structure analysis based on X-ray four-circle diffractometer data. The structure was later on refined with data from a CCD diffractometer to R1 = 0.0206 and wR2 = 0.0429 for 9,236 independent observed reflections. The crystal structure contains two independent [UO{sub 2}(CO{sub 3}){sub 3}]{sup 4-} anions of which one is bonded to two Mg and six Ca while the second is bonded to only one Mg and three Ca. Magnesium forms a MgF{sub 2}(O{sub carbonate}){sub 3}(H{sub 2}O) octahedron that is linked via the F atoms with three Ca atoms so as to provide each F atom with a flat pyramidal coordination by one Mg and two Ca. Calcium is 7- and 8-coordinate forming CaFO{sub 6}, CaF{sub 2}O{sub 2}(H{sub 2}O){sub 4}, CaFO{sub 3}(H{sub 2}O){sub 4} and CaO{sub 2}(H{sub 2}O){sub 6} coordination polyhedra. The crystal structure is built up from MgCa{sub 3}F{sub 2}[UO{sub 2}(CO{sub 3}){sub 3}].8H{sub 2}O layers parallel to (001) which

  8. Absolute number density and kinetic analysis of CF, CF{sub 2} and C{sub 2}F{sub 4} molecules in pulsed CF{sub 4}/H{sub 2} rf plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Stepanov, Sergey

    2010-04-26

    Tunable Diode Laser Absorption Spectroscopy in the mid InfraRed spectral range (IR-TDLAS) has been applied to investigate the behaviour of CF, CF{sub 2} and C{sub 2}F{sub 4} species produced in pulsed CF{sub 4}/H{sub 2} capacitively coupled radio frequency plasmas (13.56 MHz CCP). This experimental technique was shown to be suitable for temporally resolved measurements of the absolute number density of the target molecules in the studied fluorocarbon discharges. The temporal resolution of about 20..40 ms typically achieved in the standard data acquisition mode (''stream mode'') was sufficient for the real-time measurements of CF{sub 2} and C{sub 2}F{sub 4}, but not of CF whose kinetics was observed to be much faster. Therefore, a more sophisticated approach (''burst mode'') providing a temporal resolution of 0.94 ms was established and successfully applied to CF density measurements. In order to enable the TDLAS measurements of the target species, preliminary investigations on their spectroscopic data had been carried out. In particular, pure C{sub 2}F{sub 4} has been produced in laboratory by means of vacuum thermal decomposition (pyrolysis) of polytetrafluoroethylene and used as a reference gas. Therefore, an absorption structure consisting of several overlapping C{sub 2}F{sub 4} lines around 1337.11 cm{sup -1} was selected and carefully calibrated, which provided the first absolute measurements of the species by means of the applied experimental technique. The absolute number density traces measured for CF, CF{sub 2} and C{sub 2}F{sub 4} in the studied pulsed plasmas were then analysed, in which two differential balance equations were proposed for each of the species to describe their behaviour during both ''plasma on'' and ''plasma off'' phases. Analytical solutions of the balance equations were used to fit the experimental data and hence to deduce important information on the

  9. Absolute number density and kinetic analysis of CF, CF{sub 2} and C{sub 2}F{sub 4} molecules in pulsed CF{sub 4}/H{sub 2} rf plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Stepanov, Sergey

    2010-04-26

    Tunable Diode Laser Absorption Spectroscopy in the mid InfraRed spectral range (IR-TDLAS) has been applied to investigate the behaviour of CF, CF{sub 2} and C{sub 2}F{sub 4} species produced in pulsed CF{sub 4}/H{sub 2} capacitively coupled radio frequency plasmas (13.56 MHz CCP). This experimental technique was shown to be suitable for temporally resolved measurements of the absolute number density of the target molecules in the studied fluorocarbon discharges. The temporal resolution of about 20..40 ms typically achieved in the standard data acquisition mode (''stream mode'') was sufficient for the real-time measurements of CF{sub 2} and C{sub 2}F{sub 4}, but not of CF whose kinetics was observed to be much faster. Therefore, a more sophisticated approach (''burst mode'') providing a temporal resolution of 0.94 ms was established and successfully applied to CF density measurements. In order to enable the TDLAS measurements of the target species, preliminary investigations on their spectroscopic data had been carried out. In particular, pure C{sub 2}F{sub 4} has been produced in laboratory by means of vacuum thermal decomposition (pyrolysis) of polytetrafluoroethylene and used as a reference gas. Therefore, an absorption structure consisting of several overlapping C{sub 2}F{sub 4} lines around 1337.11 cm{sup -1} was selected and carefully calibrated, which provided the first absolute measurements of the species by means of the applied experimental technique. The absolute number density traces measured for CF, CF{sub 2} and C{sub 2}F{sub 4} in the studied pulsed plasmas were then analysed, in which two differential balance equations were proposed for each of the species to describe their behaviour during both ''plasma on'' and ''plasma off'' phases. Analytical solutions of the balance equations were used to fit the experimental data and hence to deduce important information on the kinetics of the studied molecules. In particular, during the ''plasma off'' phase

  10. Uncommon potential hysteresis in the Li/Li{sub 2x}VO(H{sub 2-x}PO{sub 4}){sub 2} (0 {<=} x {<=} 2) system

    Energy Technology Data Exchange (ETDEWEB)

    Dubarry, M. [Institut des Materiaux Jean Rouxel, 2 rue de la Houssiniere, BP32229, 44322 Nantes Cedex 3 (France); Gaubicher, J. [Institut des Materiaux Jean Rouxel, 2 rue de la Houssiniere, BP32229, 44322 Nantes Cedex 3 (France)], E-mail: joel.gaubicher@cnrs-imn.fr; Guyomard, D. [Institut des Materiaux Jean Rouxel, 2 rue de la Houssiniere, BP32229, 44322 Nantes Cedex 3 (France); Wallez, G.; Quarton, M. [Laboratoire de Cristallochimie du Solide, Universite Pierre et Marie Curie-Paris VI, 4 place Jussieu, 75252 Paris Cedex 05 (France); Baehtz, C. [Deutsches Elektronen Synchrotron HASYLAB, Notkestr. 85, 22607 Hamburg (Germany)

    2008-05-20

    Physical and electrochemical investigations of vanadium phosphates, Li{sub 2x}VO(H{sub 2-x}PO{sub 4}){sub 2} (0 < x < 2), have been undertaken. H{sup +}/Li{sup +} ionic exchange from VO(H{sub 2}PO{sub 4}){sub 2} to Li{sub 2}VO(HPO{sub 4}){sub 2} leads to grain decrepitation. Further ionic exchange toward formation of Li{sub 4}VO(PO{sub 4}){sub 2} lowers the symmetry. As inferred from potentiodynamic cycling correlated to ex situ and in situ X-ray diffraction (XRD), the system Li/Li{sub 4}VO(PO{sub 4}){sub 2} shows several phase transformations that are associated with thermodynamical potential hysteresis that span from roughly 15 mV to more than 1.8 V. Small hysteresis are associated with topotactic reactions and with V{sup V}/V{sup IV} and V{sup III}/V{sup II} redox couples. Large potential hysteresis values (>1 V) were observed when oxidation of V{sup III} to V{sup IV} is involved.

  11. Morphological and luminescent characteristics of GaN dots deposited on AlN by alternate supply of TMG and NH{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Tsai, Y.-L. [Department of Materials Science and Engineering, Feng Chia University, Taichung 407, Taiwan (China); Gong, J.-R. [Institute of Opto-Mechatronics, National Chung Cheng University, Chiayi 621, Taiwan (China); Lin, T.-Y. [Institute of Optoelectronic Sciences, National Taiwan Ocean University, Keelung 202, Taiwan (China); Lin, H.-Y. [Department of Physics, National Taiwan University, Taipei 106, Taiwan (China); Chen, Yang-Fang [Department of Physics, National Taiwan University, Taipei 106, Taiwan (China); Lin, K.-M. [Department of Materials Science and Engineering, Feng Chia University, Taichung 407, Taiwan (China)

    2006-03-15

    GaN dots were deposited on AlN underlayers by alternate supply of trimethylgallium (TMG) and ammonia (NH{sub 3}) in an inductively heated quartz reactor operated at atmospheric pressure. Various growth parameters including deposition temperature, TMG admittance and pulse time between TMG and NH{sub 3} exposures were proposed to investigate the influence of growth parameters on the size distribution of GaN dots. It appears that GaN dots with uniform size distribution can be achieved under certain growth conditions. Based on the study of atomic force microscopy (AFM), high deposition temperature was found to be in favor of forming large GaN dots with small dot density. Decrement of TMG flow rate or reduction in the number of growth cycle tends to enable the formation of GaN dots with small dot sizes. The results of room temperature (RT) cathodoluminescence (CL) measurements of the GaN dots exhibit an emission peak at 3.735 eV. A remarkable blue shift of GaN dot emission was observed by reduced temperature photoluminescence (PL) measurements.

  12. Crystal structure and luminescence properties of Bi{sup 3+}activated Ca{sub 2}Y{sub 8}(SiO{sub 4}){sub 6}O{sub 2} phosphors under near UV excitation

    Energy Technology Data Exchange (ETDEWEB)

    Sun, Zhihua [Electronic Materials Research Laboratory, Key Laboratory of the Ministry of Education, Xian Jiaotong University, Xian 710049, ShannXi (China); International Center for Dielectric Research, Xian Jiaotong University, Xian 710049, ShannXi (China); School of Materials Science and Engineer, Chang’an University, Xi’an 710061, ShannXi (China); Wang, Minqiang, E-mail: mqwang@mail.xjtu.edu.cn [Electronic Materials Research Laboratory, Key Laboratory of the Ministry of Education, Xian Jiaotong University, Xian 710049, ShannXi (China); International Center for Dielectric Research, Xian Jiaotong University, Xian 710049, ShannXi (China); Yang, Zhi [Electronic Materials Research Laboratory, Key Laboratory of the Ministry of Education, Xian Jiaotong University, Xian 710049, ShannXi (China); International Center for Dielectric Research, Xian Jiaotong University, Xian 710049, ShannXi (China); Liu, Kaiping; Zhu, Feiyan [School of Materials Science and Engineer, Chang’an University, Xi’an 710061, ShannXi (China)

    2016-07-15

    Oxyapatite Ca{sub 2}Y{sub 8−x}(SiO{sub 4}){sub 6}O{sub 2}:xBi{sup 3+}phosphor has been prepared via high temperature solid-state reaction. Its crystal structure and PL properties were investigated by X-ray diffraction, photoluminescence excitation and emission spectra. The results indicated that the Ca{sub 2}Y{sub 8}(SiO{sub 4}){sub 6}O{sub 2} crystallizes as a hexagonal structure with a space group of P6{sub 3}/m and lattice constants of a=b=9.3507 Å, c=6.7899 Å, α=β=90.00°, γ=120.00°, V=514.14 Å{sup 3}; The phosphor has two prominent emission bands: when excited under 320–360 nm, the phosphors emit a broad band centered at 495 nm due to the {sup 3}P{sub 1}–{sup 1}S{sub 0} transition of Bi{sup 3+} in 4f (C{sub 3}) sites; when excited under 380 nm, the phosphors emit a broad band centered at 411 nm due to the {sup 3}P{sub 1}–{sup 1}S{sub 0} transition of Bi{sup 3+} in 6h (C{sub s}) sites. The emission color varies from the greenish blue to blue as the excitation wavelength increases from 335 to 380 nm. The optimal intensity of emission band was observed when x=0.015 in the Ca{sub 2}Y{sub 8−x}(SiO{sub 4}){sub 6}O{sub 2}:xBi{sup 3+} series. The average critical distance Rc among Bi{sup 3+} ions is determined to be 20.15 Å.

  13. Reaction of H{sub 2}S with MoRu(CO){sub 6}(dppm){sub 2} to give H{sub 2} and a bridged-sulfide product via hydrido-sulfhydryl intermediates (dppm equals Ph{sub 2}PCH{sub 2}PPh{sub 2})

    Energy Technology Data Exchange (ETDEWEB)

    Khorasani-Motlagh, M. [Sistan and Baluchestan Univ., Zahedan (Iran, Islamic Republic of). Dept. of Chemistry; Safari, N. [Shahid Beheshti Univ., Tehran (Iran, Islamic Republic of). Dept. of Chemistry; Pamplin, C.B.; Patrick, B.O.; James, B.R. [British Columbia Univ., Vancouver, BC (Canada). Dept. of Chemistry

    2006-02-15

    The reactivity of hydrogen sulphide toward transition metal complexes was studied with particular focus on the reactions of hydrogen sulphide (H{sub 2}S) with solutions of bimetallic-dppm complexes. The complex MoRu(CO){sub 6}({mu}-dppm){sub 2} (1) (dppm equals Ph{sub 2}PCH{sub 2}PPh{sub 2}) reaction toward hydrogen sulphide was examined because of the fact that Ru is the second-row analogue of Fe and because of the key role of sulphur ligands in the Mo-Fe enzyme systems. This paper reported on the interaction of the Mo-Ru complex with hydrogen sulphide to form the bridged sulphide complex Mo(CO){sub 2}({mu}-CO)({mu}-S)(dppm){sub 2}Ru(CO) which can be synthesized with elemental sulphur. Oxidative addition of H{sub 2}S to MoRu(CO){sub 6}({mu}-dppm){sub 2} (1) at 20 degrees C in toluene yields an isolable complex formulated as Mo(CO){sub 3}({mu}-SH)({mu}-CO)({mu}-dppm){sub 2}RuH(CO) (2) via the possible intermediate Mo(CO){sub 3}({mu}-H)({mu}-CO)({mu}-dppm){sub 2}Ru(SH)(CO) (4) (dppm equals Ph{sub 2}PCH{sub 2}PPh{sub 2}) that is detectable at lower temperatures. Over 2 days, species 2 in toluene lost H{sub 2} (and CO) to yield the bridged-sulfide product, Mo(CO){sub 2}({mu}-CO)({mu}-S)({mu}-dppm){sub 2}Ru(CO) (5) that is also formed directly from the reaction of 1 with elemental sulfur. The solid-state molecular structure of 5 was determined by X-ray crystallography. A further hydrido-sulfhydryl species was found to be in equilibrium with 2 at ambient temperature. It was concluded that it is not impossible that hydrogen sulphide can react in a concerted manner with dimetallic precursors, without prior formation of an adduct. 24 refs., 2 tabs., 3 figs.

  14. Crystallization behavior of (1 - x)Li{sub 2}O.xNa{sub 2}O.Al{sub 2}O{sub 3}.4SiO{sub 2} glasses

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Moo-Chin [Department of Fragrance and Cosmetic Science, Kaohsiung Medical University, 100 Shih-Chuan 1st Road, Kaohsiung 807, Taiwan (China); Cheng, Chih-Wei; Chang, Kuo-Ming [Department of Mechanical Engineering, National Kaohsiung University of Applied Sciences, 415 Chien-Kung Road, Kaohsiung 80782, Taiwan (China); Hsi, Chi-Shiung, E-mail: chsi@nuu.edu.t [Department of Materials Science and Engineering, National United University, 1 Lien-Da, Kung-Ching Li, Miao-Li 36003, Taiwan (China)

    2010-07-02

    The crystallization behavior of the (1 - x)Li{sub 2}O.xNa{sub 2}O.Al{sub 2}O{sub 3}.4SiO{sub 2} glasses has been investigated using X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), electron diffraction (ED) and energy dispersive spectroscopy (EDS). The crystalline phase was composed of {beta}-spodumene. The isothermal crystallization kinetics of {beta}-spodumene from the (1 - x)Li{sub 2}O.xNa{sub 2}O.Al{sub 2}O{sub 3}.4SiO{sub 2} glasses has also been studied by a quantitative X-ray diffraction method. The activation energy of {beta}-spodumene formation decreases from 359.2 to 317.8 kJ/mol when the Na{sub 2}O content increases from 0 to 0.4 mol and it increases from 317.8 to 376.9 kJ/mol when the Na{sub 2}O content increases from 0.4 to 0.6 mol. The surface nucleation and plate-like growth were dominant in the crystallization of the (1 - x)Li{sub 2}O.xNa{sub 2}O.Al{sub 2}O{sub 3}.4SiO{sub 2} glasses.

  15. Preparation of Cu{sub 2}ZnSnS{sub 4} thin films by sulfurizing stacked precursor thin films via successive ionic layer adsorption and reaction method

    Energy Technology Data Exchange (ETDEWEB)

    Su Zhenghua; Yan Chang; Sun Kaiwen; Han Zili [School of Metallurgical Science and Engineering, Central South University, Changsha 410083 (China); Liu Fangyang, E-mail: liufangyang@csu.edu.cn [School of Metallurgical Science and Engineering, Central South University, Changsha 410083 (China); Liu Jin [School of Metallurgical Science and Engineering, Central South University, Changsha 410083 (China); Lai Yanqing, E-mail: laiyanqingcsu@163.com [School of Metallurgical Science and Engineering, Central South University, Changsha 410083 (China); Li Jie; Liu Yexiang [School of Metallurgical Science and Engineering, Central South University, Changsha 410083 (China)

    2012-07-15

    Earth-abundant Cu{sub 2}ZnSnS{sub 4} is a promising alternative photovoltaic material which has been examined as absorber layer of thin film solar cells. In this study, Cu{sub 2}ZnSnS{sub 4} (CZTS) thin films have been successfully fabricated by sulfurizing stacked precursor thin films via successive ionic layer adsorption and reaction (SILAR) method. The prepared CZTS thin films have been characterized by X-ray diffraction, energy dispersive spectrometer, Raman spectroscopy, UV-vis spectroscopy, Hall effect measurements and photoelectrochemical tests. Results reveal that the thin films have kesterite structured Cu{sub 2}ZnSnS{sub 4} and the p-type conductivity with a carrier concentration in the order of 10{sup 18} cm{sup -3} and an optical band gap of 1.5 eV, which are suitable for applications in thin film solar cells.

  16. Synthesis, single-crystal structure determination and Raman spectrum of Ca{sub 2.57(4)}Sr{sub 0.43(4)}Cl{sub 2}[CBN

    Energy Technology Data Exchange (ETDEWEB)

    Reckeweg, Olaf; DiSalvo, Francis J. [Cornell Univ., Ithaca, NY (United States). Dept. of Chemistry and Chemical Biology; Schulz, Armin [Max-Planck-Institut fuer Festkoerperforschung, Stuttgart (Germany)

    2017-05-01

    Solid-state reaction of Ca, CaCl{sub 2}, Sr, SrCl{sub 2}, C and BN at 900 C for 3 days yielded transparent red needles of Ca{sub 2.57(4)}Sr{sub 0.43(4)}Cl{sub 2}[CBN] as minority product (<10%) mixed with crystals of isotypic yellow Ca{sub 3}Cl{sub 2}[CBN] and orange Sr{sub 3}Cl{sub 2}[CBN]. Ca{sub 2.57(4)}Sr{sub 0.43(4)}Cl{sub 2}[CBN] crystallizes in the space group Pnma (no.62) with the unit cell parameters of a=1389.2(6), b=386.05(15) and c=1131.2(4)pm (Z=4). The Raman spectrum confirms the presence of the [CBN]{sup 4-} unit. The incremental volume of the [CBN]{sup 4-} is calculated to be 50.7(10) Aa{sup 3}.

  17. Atomic partial charges on CH{sub 3}NH{sub 3}PbI{sub 3} from first-principles electronic structure calculations

    Energy Technology Data Exchange (ETDEWEB)

    Madjet, Mohamed E., E-mail: mmadjet@qf.org.qa; El-Mellouhi, Fedwa; Carignano, Marcelo A.; Berdiyorov, Golibjon R. [Qatar Environment and Energy Research Institute, Hamad Bin Khalifa University, Qatar Foundation, P. O. Box 5825, Doha (Qatar)

    2016-04-28

    We calculated the partial charges in methylammonium (MA) lead-iodide perovskite CH{sub 3}NH{sub 3}PbI{sub 3} in its different crystalline phases using different first-principles electronic charge partitioning approaches, including the Bader, ChelpG, and density-derived electrostatic and chemical (DDEC) schemes. Among the three charge partitioning methods, the DDEC approach provides chemically intuitive and reliable atomic charges for this material, which consists of a mixture of transition metals, halide ions, and organic molecules. The DDEC charges are also found to be robust against the use of hybrid functionals and/or upon inclusion of spin–orbit coupling or dispersive interactions. We calculated explicitly the atomic charges with a special focus on the dipole moment of the MA molecules within the perovskite structure. The value of the dipole moment of the MA is reduced with respect to the isolated molecule due to charge redistribution involving the inorganic cage. DDEC charges and dipole moment of the organic part remain nearly unchanged upon its rotation within the octahedral cavities. Our findings will be of both fundamental and practical importance, as the accurate and consistent determination of the atomic charges is important in order to understand the average equilibrium distribution of the electrons and to help in the development of force fields for larger scale atomistic simulations to describe static, dynamic, and thermodynamic properties of the material.

  18. High pressure structural investigation on alluaudites Na{sub 2}Fe{sub 3}(PO{sub 4}){sub 3}-Na{sub 2}FeMn{sub 2}(PO{sub 4}){sub 3} system

    Energy Technology Data Exchange (ETDEWEB)

    Gao, Jing [Key Laboratory of Orogenic Belts and Crustal Evolution, MOE, School of Earth and Space Sciences, Peking University, Beijing 100871 (China); Huang, Weifeng [College of Engineering, Peking University, Beijing 100871 (China); Qin, Shan [Key Laboratory of Orogenic Belts and Crustal Evolution, MOE, School of Earth and Space Sciences, Peking University, Beijing 100871 (China); Wu, Xiang, E-mail: wuxiang@cug.edu.cn [State key laboratory of geological processes and mineral resources, China University of Geosciences, Wuhan 430074 (China)

    2017-03-15

    Alluaudites are promising electrochemical materials benefited from the open structure. Structural variations of alluaudites Na{sub 2}M{sub 3}(PO{sub 4}){sub 3} (M{sub 3}=Fe{sub 3}, Fe{sub 2}Mn and FeMn{sub 2}) system have been studied by synchrotron radiation X-ray diffraction combined with diamond anvil cell technique up to ~10 GPa at room temperature. No phase transition is observed. The excellent structural stability is mainly due to the flexible framework plus strong covalent P-O bond. Mn{sup 2+} instead of Fe can be described as Na{sup +}+2Fe{sup 2+}→Mn{sup 2+}+Fe{sup 3+}+□ where □ represents a lattice vacancy. The replacement of Fe with larger Mn{sup 2+} is equivalent to applying negative chemical pressure to the material. And it causes a more compressible b-axis, lattice expansion, structural compressibility and intensifies the core/electron-electron interactions of Fe. External pressure effect produces anisotropic lattice shrinkage. Structural considerations related to these variations and promising application prospects are discussed. - Graphical abstract: Figure 1 The crystal structure of alluaudites Na{sub 2}M{sub 3}(PO{sub 4}){sub 3} (M{sub 3}=Fe{sub 3}, Fe{sub 2}Mn and FeMn{sub 2}) projected along the c-axis. Alluaudites adopt a flexible framework plus strong covalent P-O bond, which contribute to excellent structural stability up to ~10 GPa. Mn{sup 2+} instead of Fe can be described as Na{sup ++}2Fe{sup 2+}→Mn{sup 2+}+Fe{sup 3+}+□ where □ represents a lattice vacancy, and it is equivalent to applying negative chemical pressure to the host. The substitution causes a more compressible b-axis, lattice expansion, structural compressibility and intensifies the core/electron-electron interactions of Fe.

  19. Copper(II) perrhenate Cu(C{sub 3}H{sub 7}OH){sub 2}(ReO{sub 4}){sub 2}: Synthesis from isopropanol and CuReO{sub 4}, structure and properties

    Energy Technology Data Exchange (ETDEWEB)

    Mikhailova, D., E-mail: d.mikhailova@ifw-dresden.de [Karlsruhe Institute of Technology (KIT), Institute for Applied Materials (IAM), Hermann-von-Helmholtz-Platz 1, D-76434 Eggenstein-Leopoldshafen (Germany); Institute for Complex Materials, IFW Dresden, Helmholtzstrasse 20, D-01069 Dresden (Germany); Max Planck Institute for Chemical Physics of Solids, Nöthnitzer Str. 40, D-01187 Dresden (Germany); Engel, J.M. [Materials Science, Technische Universität Darmstadt, Alarich-Weiss-Str. 2, D-64287 Darmstadt (Germany); Schmidt, M. [Max Planck Institute for Chemical Physics of Solids, Nöthnitzer Str. 40, D-01187 Dresden (Germany); Tsirlin, A.A. [National Institute of Chemical Physics and Biophysics, Akadeemia tee 23, 12618 Tallinn (Estonia); Ehrenberg, H. [Karlsruhe Institute of Technology (KIT), Institute for Applied Materials (IAM), Hermann-von-Helmholtz-Platz 1, D-76434 Eggenstein-Leopoldshafen (Germany); Materials Science, Technische Universität Darmstadt, Alarich-Weiss-Str. 2, D-64287 Darmstadt (Germany)

    2015-12-15

    The crystal structure of Cu{sup +}Re{sup 7+}O{sub 4} is capable of a quasi-reversible incorporation of C{sub 3}H{sub 7}OH molecules. A room-temperature reaction between CuReO{sub 4} and C{sub 3}H{sub 7}OH under oxidizing conditions leads to the formation of a novel metal-organic hybrid compound Cu{sup 2+}(C{sub 3}H{sub 7}OH){sub 2}(ReO{sub 4}){sub 2}. Upon heating under reducing conditions, this compound transforms back into CuReO{sub 4}, albeit with ReO{sub 2} and metallic Cu as by-products. The crystal structure of Cu(C{sub 3}H{sub 7}OH){sub 2}(ReO{sub 4}){sub 2} solved from single-crystal X-ray diffraction (Pbca, a=10.005(3) Å, b=7.833(2) Å, and c=19.180(5) Å) reveals layers of corner-sharing CuO{sub 6}-octahedra and ReO{sub 4}-tetrahedra, whereas isopropyl groups are attached to both sides of these layers, thus providing additional connections within the layers through hydrogen bonds. Cu(C{sub 3}H{sub 7}OH){sub 2}(ReO{sub 4}){sub 2} is paramagnetic down to 4 K because the spatial arrangement of the Cu{sup 2+} half-filled orbitals prevents magnetic superexchange. The paramagnetic effective moment of 2.0(1) μ{sub B} is slightly above the spin-only value and typical for Cu{sup 2+} ions. - Highlights: • Novel Cu(C{sub 3}H{sub 7}OH){sub 2}(ReO{sub 4}){sub 2} compound has a sequence of inorganic and organic layers. • Hydrogen bonds provide an additional bonding Isopropanol molecules serve as a reducing agent during decomposition. • No direct Cu-O-Re-O-Cu connections via d{sub x2-y2} orbital of Cu{sup 2+} explain paramagnetism. • Hydrogen bonds provide an additional bonding. • Isopropanol molecules serve as a reducing agent during decomposition.

  20. Ammonothermal synthesis and characterization of Cs{sub 2}[Zn(NH{sub 2}){sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Richter, Theresia M.M.; Niewa, Rainer [Institut fuer Anorganische Chemie, Universitaet Stuttgart, Pfaffenwaldring 55, 70569, Stuttgart (Germany); Alt, Nicolas S.A.; Schluecker, Eberhard [Lehrstuhl fuer Prozessmaschinen und Anlagentechnik, Friedrich-Alexander-Universitaet Erlangen-Nuernberg, Cauerstrasse 4, 91058, Erlangen (Germany)

    2016-10-15

    Cs{sub 2}[Zn(NH{sub 2}){sub 4}] was synthesized under ammonothermal conditions (sc-NH{sub 3}, 523 K, 155 MPa) from CsNH{sub 2} and Zn. Growth of cm-sized crystals succeeded upon application of a temperature gradient. The crystal structure is based on the motif of a hexagonal closed packing of [Zn(NH{sub 2}){sub 4}]{sup 2-} ions with occurrence of no significant hydrogen bridges according to distances and vibrational spectroscopy. Cs{sup +} ions are located within octahedral and tetrahedral holes of the packing. (copyright 2016 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  1. Facile synthesis technology of Li{sub 3}V{sub 2}(PO{sub 4}){sub 3}/C adding H{sub 2}O{sub 2} in ball mill process

    Energy Technology Data Exchange (ETDEWEB)

    Min, Xiujuan [MIIT Key Laboratory of Critical Materials Technology for New Energy Conversion and Storage, Harbin Institute of Technology, School of Chemistry and Chemical Engineering, Harbin 150001 (China); Mu, Deying [MIIT Key Laboratory of Critical Materials Technology for New Energy Conversion and Storage, Harbin Institute of Technology, School of Chemistry and Chemical Engineering, Harbin 150001 (China); Department of Environmental Engineering, Harbin University of Commerce, Harbin 150076 (China); Li, Ruhong [MIIT Key Laboratory of Critical Materials Technology for New Energy Conversion and Storage, Harbin Institute of Technology, School of Chemistry and Chemical Engineering, Harbin 150001 (China); Dai, Changsong, E-mail: changsd@hit.edu.cn [MIIT Key Laboratory of Critical Materials Technology for New Energy Conversion and Storage, Harbin Institute of Technology, School of Chemistry and Chemical Engineering, Harbin 150001 (China)

    2016-11-15

    Highlights: • Sintering time of Li{sub 3}V{sub 2}(PO{sub 4}){sub 3} reduced to 6 hours by adding hydrogen peroxide. • Electrochemical performance of Li{sub 3}V{sub 2}(PO{sub 4}){sub 3} was improved by reducing sintering time. • The Li{sub 3}V{sub 2}(PO{sub 4}){sub 3} production process was simplified during material synthesis stage. - Abstract: Li{sub 3}V{sub 2}(PO{sub 4}){sub 3}/C has stable structure, high theory specific capacity and good safety performance, therefore it has become the research focus of lithium-ion batteries in recent years. The facile synthesis technology of Li{sub 3}V{sub 2}(PO{sub 4}){sub 3}/C was characterized by adding different amounts of H{sub 2}O{sub 2}. Structure and morphology characteristics were examined by XRD, TG, Raman Spectroscopy, XPS and SEM. Electrochemical performance was investigated by constant current charging and discharging test. The results revealed that the Li{sub 3}V{sub 2}(PO{sub 4}){sub 3}/C electrochemical performance of adding 15 mL H{sub 2}O{sub 2} was better after sintering during 6 h. At the charge cut-off voltage of 4.3 V, the first discharge capacity at 0.2 C rate reached 127 mAh g{sup −1}. Because of adding H{sub 2}O{sub 2} in the ball-mill dispersant, the vanadium pentoxide formed the wet sol. The molecular-leveled mixture increased the homogeneity of raw materials. Therefore, the addition of H{sub 2}O{sub 2} shortened the sintering time and significantly improved the electrochemical performance of Li{sub 3}V{sub 2}(PO{sub 4}){sub 3}/C.

  2. Magnetic and magnetocaloric properties of La{sub 1.4-x}Yb{sub x}Ca{sub 1.6}Mn{sub 2}O{sub 7}

    Energy Technology Data Exchange (ETDEWEB)

    Himcinschi, C. [Babes-Bolyai Univ., Cluj-Napoca (Romania). Faculty of Physics; GSI, Strasbourg (France). Inst. de Physique et Chemie des Materiaux; Burzo, E. [Babes-Bolyai Univ., Cluj-Napoca (Romania). Faculty of Physics; Deville, J.P. [GSI, Strasbourg (France). Inst. de Physique et Chemie des Materiaux

    2001-07-01

    Magnetic and magnetocaloric properties of La{sub 1.4-x}Yb{sub x}Ca{sub 1.6}Mn{sub 2}O{sub 7} system were studied. Polycrystalline samples with x = 0 and 0.2 were prepared by solid state reaction. Magnetic measurements show that Curie temperatures decrease from 246 K for x = 0 down to 211 K for x = 0.2. The temperature dependences of the magnetic entropy change {delta}S{sub M}, show peaks close to the magnetic transition temperatures. Peak values of {delta}S{sub M} = 2.7 J/kg K and 2.1 J/kg K were obtained for compositions x = 0 and 0.2. The decrease in {delta}S{sub M} when changing composition was correlated with the diminution of exchange interactions. (orig.)

  3. Preparation and characterization of WO{sub 3} nanoparticles, WO{sub 3}/TiO{sub 2} core/shell nanocomposites and PEDOT:PSS/WO{sub 3} composite thin films for photocatalytic and electrochromic applications

    Energy Technology Data Exchange (ETDEWEB)

    Boyadjiev, Stefan I., E-mail: boiajiev@gmail.com [MTA-BME Technical Analytical Chemistry Research Group, Szent Gellért tér 4, Budapest, H-1111 (Hungary); Santos, Gustavo dos Lopes; Szűcs, Júlia [Budapest University of Technology and Economics, Department of Inorganic and Analytical Chemistry, Szent Gellért tér 4, Budapest, H-1111 (Hungary); Szilágyi, Imre M., E-mail: imre.szilagyi@mail.bme.hu [MTA-BME Technical Analytical Chemistry Research Group, Szent Gellért tér 4, Budapest, H-1111 (Hungary); Budapest University of Technology and Economics, Department of Inorganic and Analytical Chemistry, Szent Gellért tér 4, Budapest, H-1111 (Hungary)

    2016-03-25

    In this study, monoclinic WO{sub 3} nanoparticles were obtained by thermal decomposition of (NH{sub 4}){sub x}WO{sub 3} in air at 600 °C. On them by atomic layer deposition (ALD) TiO{sub 2} films were deposited, and thus core/shell WO{sub 3}/TiO{sub 2} nanocomposites were prepared. We prepared composites of WO{sub 3} nanoparticles with conductive polymer as PEDOT:PSS, and deposited thin films of them on glass and ITO substrates by spin coating. The formation, morphology, composition and structure of the as-prepared pure and composite nanoparticles, as well thin films, were studied by TEM, SEM-EDX and XRD. The photocatalytic activity of both the WO{sub 3} and core/shell WO{sub 3}/TiO{sub 2} nanoparticles was studied by decomposing methyl orange in aqueous solution under UV light irradiation. Cyclic voltammetry measurements were performed on the composite PEDOT:PSS/WO{sub 3} thin films, and the coloring and bleaching states were studied.

  4. Exchange coupling behavior in bimagnetic CoFe{sub 2}O{sub 4}/CoFe{sub 2} nanocomposite

    Energy Technology Data Exchange (ETDEWEB)

    Leite, G.C.P. [Instituto de Fisica, Universidade Federal de Mato Grosso, 78060-900 Cuiaba-MT (Brazil); Chagas, E.F., E-mail: efchagas@fisica.ufmt.br [Instituto de Fisica, Universidade Federal de Mato Grosso, 78060-900 Cuiaba-MT (Brazil); Pereira, R.; Prado, R.J. [Instituto de Fisica, Universidade Federal de Mato Grosso, 78060-900 Cuiaba-MT (Brazil); Terezo, A.J. [Departamento de Quimica, Universidade Federal do Mato Grosso, 78060-900 Cuiaba-MT (Brazil); Alzamora, M.; Baggio-Saitovitch, E. [Centro Brasileiro de Pesquisas Fisicas, Rua Xavier Sigaud 150 Urca, Rio de Janeiro (Brazil)

    2012-09-15

    In this work we report a study of the magnetic behavior of ferrimagnetic oxide CoFe{sub 2}O{sub 4} and ferrimagnetic oxide/ferromagnetic metal CoFe{sub 2}O{sub 4}/CoFe{sub 2} nanocomposite. The latter compound is a good system to study hard ferrimagnet/soft ferromagnet exchange coupled. Two steps were followed to synthesize the bimagnetic CoFe{sub 2}O{sub 4}/CoFe{sub 2} nanocomposite: (i) first, preparation of CoFe{sub 2}O{sub 4} nanoparticles using a simple hydrothermal method, and (ii) second, reduction reaction of cobalt ferrite nanoparticles using activated charcoal in inert atmosphere and high temperature. The phase structures, particle sizes, morphology, and magnetic properties of CoFe{sub 2}O{sub 4} nanoparticles were investigated by X-Ray diffraction (XRD), Mossbauer spectroscopy (MS), transmission electron microscopy (TEM), and vibrating sample magnetometer (VSM) with applied field up to 3.0 kOe at room temperature and 50 K. The mean diameter of CoFe{sub 2}O{sub 4} particles is about 16 nm. Mossbauer spectra revealed two sites for Fe{sup 3+}. One site is related to Fe in an octahedral coordination and the other one to the Fe{sup 3+} in a tetrahedral coordination, as expected for a spinel crystal structure of CoFe{sub 2}O{sub 4}. TEM measurements of nanocomposite showed the formation of a thin shell of CoFe{sub 2} on the cobalt ferrite and indicate that the nanoparticles increase to about 100 nm. The magnetization of the nanocomposite showed a hysteresis loop that is characteristic of exchange coupled systems. A maximum energy product (BH){sub max} of 1.22 MGOe was achieved at room temperature for CoFe{sub 2}O{sub 4}/CoFe{sub 2} nanocomposites, which is about 115% higher than the value obtained for CoFe{sub 2}O{sub 4} precursor. The exchange coupling interaction and the enhancement of product (BH){sub max} in nanocomposite CoFe{sub 2}O{sub 4}/CoFe{sub 2} are discussed. - Highlights: Black-Right-Pointing-Pointer CoFe{sub 2}O{sub 4}/CoFe{sub 2} nanocomposite

  5. Modified chemical synthesis of porous α-Sm{sub 2}S{sub 3} thin films

    Energy Technology Data Exchange (ETDEWEB)

    Kumbhar, V.S.; Jagadale, A.D. [Thin Film Physics Laboratory, Department of Physics, Shivaji University, Kolhapur, (M.S.) 416004 (India); Gaikwad, N.S. [Rayat Shikshan Sanstha, Satara, (M.S.) 415 001 (India); Lokhande, C.D., E-mail: l_chandrakant@yahoo.com [Thin Film Physics Laboratory, Department of Physics, Shivaji University, Kolhapur, (M.S.) 416004 (India)

    2014-08-15

    Highlights: • A novel chemical route to prepare α-Sm{sub 2}S{sub 3} thin films. • A porous honeycomb like morphology of the α-Sm{sub 2}S{sub 3} thin film. • An application of α-Sm{sub 2}S{sub 3} thin film toward its supercapacitive behaviour. - Abstract: The paper reports synthesis of porous α-Sm{sub 2}S{sub 3} thin films using modified chemical synthesis, also known as successive ionic layer adsorption and reaction (SILAR) method. The X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), scanning electron microscopy (SEM), atomic force microscopy (AFM), wettability and ultraviolet–visible spectroscopy (UV–vis) techniques are used for the study of structural, elemental, morphological and optical properties of α-Sm{sub 2}S{sub 3} films. An orthorhombic crystal structure of α-Sm{sub 2}S{sub 3} is resulted from XRD study. The SEM and AFM observations showed highly porous α-Sm{sub 2}S{sub 3} film surface. An optical band gap of 2.50 eV is estimated from optical absorption spectrum. The porous α-Sm{sub 2}S{sub 3} thin film tuned for supercapacitive behaviour using cyclic voltammetry and galvanostatic charge discharge showed a specific capacitance and energy density of 294 Fg{sup –1} and 48.9 kW kg{sup –1}, respectively in 1 M LiClO{sub 4}–propylene carbonate electrolyte.

  6. PM{sub 2.5} acidity at a background site in the Pearl River Delta region in fall-winter of 2007–2012

    Energy Technology Data Exchange (ETDEWEB)

    Fu, Xiaoxin [Guangzhou Institute of Geochemistry, Chinese Academy of Sciences (China); Department of Civil and Environmental Engineering, Hong Kong Polytechnic University, Hong Kong (China); Shenzhen Research Institute, Hong Kong Polytechnic University (China); Guo, Hai, E-mail: ceguohai@polyu.edu.hk [Department of Civil and Environmental Engineering, Hong Kong Polytechnic University, Hong Kong (China); Shenzhen Research Institute, Hong Kong Polytechnic University (China); Wang, Xinming, E-mail: wangxm@gig.ac.cn [Guangzhou Institute of Geochemistry, Chinese Academy of Sciences (China); Ding, Xiang; He, Quanfu; Liu, Tengyu; Zhang, Zhou [Guangzhou Institute of Geochemistry, Chinese Academy of Sciences (China)

    2015-04-09

    Highlights: • 24-h PM{sub 2.5} samples were collected in fall-winter of 2007–2012. • The annual reduction trends of [H{sup +}]{sub total} and [H{sup +}]{sub in-situ} of PM{sub 2.5} was −32 ± 1.5 and −9 ± 1.7 nmol m{sup −3}, respectively. • On hazy days, the concentration of OM showed significant enhancement when [H{sup +}]{sub in-situ} ranged from 85 to 240 nmol m{sup −3}. • [H{sup +}]{sub in-situ} presented a close relationship with NO{sub 3}{sup −} formation mechanisms in low and high acidity of PM{sub 2.5}. - Abstract: Based on field observations and thermodynamic model simulation, the annual trend of PM{sub 2.5} acidity and its characteristics on non-hazy and hazy days in fall-winter of 2007–2012 in the Pearl River Delta region were investigated. Total acidity ([H{sup +}]{sub total}) and in-situ acidity ([H{sup +}]{sub in-situ}) of PM{sub 2.5} significantly decreased (F-test, p < 0.05) at a rate of −32 ± 1.5 nmol m{sup −3} year{sup −1} and −9 ± 1.7 nmol m{sup −3} year{sup −1}, respectively. The variation of acidity was mainly caused by the change of the PM{sub 2.5} component, i.e., the decreasing rates of [H{sup +}]{sub total} and [H{sup +}]{sub in-situ} due to the decrease of sulfate (SO{sub 4}{sup 2−}) exceeded the increasing rate caused by the growth of nitrate (NO{sub 3}{sup −}). [H{sup +}]{sub total}, [H{sup +}]{sub in-situ} and liquid water content on hazy days were 0.9–2.2, 1.2–3.5 and 2.0–3.0 times those on non-hazy days, respectively. On hazy days, the concentration of organic matter (OM) showed significant enhancement when [H{sup +}]{sub in-situ} increased (t-test, p < 0.05), while this was not observed on non-hazy days. Moreover, when the acidity was low (i.e., R = [NH{sub 4}{sup +}]/(2 × [SO{sub 4}{sup 2−}] + [NO{sub 3}{sup −}]) > 0.6), NH{sub 4}NO{sub 3} was most likely formed via homogenous reaction. When the acidity was high (R ≤ 0.6), the gas-phase formation of NH{sub 4}NO{sub 3} was

  7. Raman scattering quantitative analysis of the anion chemical composition in kesterite Cu{sub 2}ZnSn(S{sub x}Se{sub 1−x}){sub 4} solid solutions

    Energy Technology Data Exchange (ETDEWEB)

    Dimitrievska, Mirjana, E-mail: mdimitrievska@irec.cat [Catalonia Institute for Energy Research (IREC), Jardins de les Dones de Negre 1 2pl., 08930 Sant Adrià del Besòs, Barcelona (Spain); Gurieva, Galina [Helmholtz Centre Berlin for Materials and Energy, Department Crystallography, Hahn-Meitner-Platz 1, 14109 Berlin (Germany); Xie, Haibing; Carrete, Alex [Catalonia Institute for Energy Research (IREC), Jardins de les Dones de Negre 1 2pl., 08930 Sant Adrià del Besòs, Barcelona (Spain); Cabot, Andreu [Catalonia Institute for Energy Research (IREC), Jardins de les Dones de Negre 1 2pl., 08930 Sant Adrià del Besòs, Barcelona (Spain); Institució Catalana de Recerca i Estudis Avançats – ICREA, Passeig Lluís Companys 23, 08010 Barcelona (Spain); Saucedo, Edgardo [Catalonia Institute for Energy Research (IREC), Jardins de les Dones de Negre 1 2pl., 08930 Sant Adrià del Besòs, Barcelona (Spain); Pérez-Rodríguez, Alejandro [Catalonia Institute for Energy Research (IREC), Jardins de les Dones de Negre 1 2pl., 08930 Sant Adrià del Besòs, Barcelona (Spain); IN" 2UB, Departament d’Electrònica, Universitat de Barcelona, C. Martí i Franquès 1, 08028 Barcelona (Spain); and others

    2015-04-15

    Highlights: • An optical method for the quantitative measurement of [S]/([S] + [Se]) in CZTSSe is presented. • It is based on Raman spectroscopy and covers whole S–Se range of compositions. • The proposed method is independent of crystal quality, experimental conditions and type of material. • The validity of the technique is proven by comparison with independent composition measurements (XRD and EQE). • Test of the method on the data published in the literature has given satisfactory results. - Abstract: A simple and non destructive optical methodology for the quantitative measurement of [S]/([S] + [Se]) anion composition in kesterite Cu{sub 2}ZnSn(S{sub x}Se{sub 1−x}){sub 4} (CZTSSe) solid solutions by means of Raman spectroscopy in the whole S–Se range of compositions has been developed. This methodology is based on the dependence of the integral intensity ratio of Raman bands sensitive to anion vibrations with the [S]/([S] + [Se]) composition of the kesterite solid solutions. The calibration of the parameters used in this analysis involved the synthesis of a set of CZTSSe powders by solid state reaction method, spanning the range from pure Cu{sub 2}ZnSnS{sub 4} to pure Cu{sub 2}ZnSnSe{sub 4}. The validity of the methodology has been tested on different sets of independent samples, including also non-stoichiometric device grade CZTSSe layers with different compositions and films that were synthesized by solution based processes with different crystalline quality. In all cases, the comparison of the results obtained from the analysis of the intensity of the Raman bands with independent composition measurements performed by different techniques as X-ray diffraction and external quantum efficiency has confirmed the satisfactory performance of the developed methodology for the quantitative analysis of these compounds, independently on the crystal quality or the method of synthesis. Further strong support on the methodology performance has been

  8. Synthesis of nano-Ce{sub 0.5}Zr{sub 0.5}O{sub 2} by absorption of ammonia into water-in-oil microemulsion in a rotor–stator reactor

    Energy Technology Data Exchange (ETDEWEB)

    Li, Yingwen; Wang, Hongrun; Arowo, Moses; Sun, Baochang, E-mail: sunbc@mail.buct.edu.cn; Chen, Jianfeng; Shao, Lei, E-mail: shaol@mail.buct.edu.cn [Beijing University of Chemical Technology, State Key Laboratory of Organic–Inorganic Composites (China)

    2015-01-15

    A gas-microemulsion reaction precipitation method was employed to prepare nano-Ce{sub 0.5}Zr{sub 0.5}O{sub 2} by absorption of NH{sub 3} into water-in-oil (W/O) microemulsion in a rotor–stator reactor . The effects of different operating conditions including final pH of the microemulsion, reaction temperature, initial Ce{sup 3+} and Zr{sup 4+} concentration, rotation speed, and gas–liquid volumetric ratio were investigated. Nano-Ce{sub 0.5}Zr{sub 0.5}O{sub 2} with an average diameter of about 5.5 nm, a specific surface area of 215.6 m{sup 2}/g and a size distribution of 4–8 nm was obtained under the optimum operating conditions. The as-prepared nano-Ce{sub 0.5}Zr{sub 0.5}O{sub 2} was loaded with Au to prepare nano-Au/Ce{sub 0.5}Zr{sub 0.5}O{sub 2} catalyst which was subsequently used for CO oxidation test. CO conversion rate reached 100 % at room temperature, indicating high catalytic activity of the nano-Au/Ce{sub 0.5}Zr{sub 0.5}O{sub 2} catalyst.

  9. Pulsed cathodoluminescence and Raman spectra of MoS{sub 2} and WS{sub 2} nanocrystals and their combination MoS{sub 2}/WS{sub 2} produced by self-propagating high-temperature synthesis

    Energy Technology Data Exchange (ETDEWEB)

    Bozheyev, Farabi, E-mail: farabi.bozheyev@gmail.com [Institute of High Technology Physics, National Research Tomsk Polytechnic University, 30 Lenin Ave., 634050 Tomsk (Russian Federation); National Nanolaboratory, al-Farabi Kazakh National University, 71 al-Farabi Ave., 050000 Almaty (Kazakhstan); Nazarbayev University Research and Innovation System, 53 Kabanbay Batyr St., 010000 Astana (Kazakhstan); Valiev, Damir [Institute of High Technology Physics, National Research Tomsk Polytechnic University, 30 Lenin Ave., 634050 Tomsk (Russian Federation); Nemkayeva, Renata [National Nanolaboratory, al-Farabi Kazakh National University, 71 al-Farabi Ave., 050000 Almaty (Kazakhstan)

    2016-02-29

    Molybdenum and tungsten disulfide nanoplates were produced by self-propagating high-temperature synthesis in argon atmosphere. This method provides an easy way to produce MoS{sub 2} and WS{sub 2} from nanoplates up to single- and several layers. The Raman peak intensities corresponding to in-plane E{sup 1}{sub 2g} and out-of-plane A{sub 1g} vibration modes and their shifts strongly depend on the thicknesses of the MoS{sub 2} and WS{sub 2} platelets indicating size-dependent scaling laws and properties. An electron beam irradiation of MoS{sub 2} and WS{sub 2} powders leads to an occurrence of pulsed cathodoluminescence (PCL) spectra at 575 nm (2.15 eV) and 550 nm (2.25 eV) characteristic to their intrinsic band gaps. For the combination of MoS{sub 2} and WS{sub 2} nanopowders, a PCL shoulder at 430 nm (2.88 eV) was observed, which is explained by the radiative electron-hole recombination at the MoS{sub 2}/WS{sub 2} grain boundaries. The luminescence decay kinetics of the MoS{sub 2}/WS{sub 2} nanoplates appears to be slower than for individual MoS{sub 2} and WS{sub 2} platelets due to a spatial separation of electrons and holes at MoS{sub 2}/WS{sub 2} junction resulting in extension of recombination time.

  10. Preparation and electrochemical properties of lamellar MnO{sub 2} for supercapacitors

    Energy Technology Data Exchange (ETDEWEB)

    Yan, Jun; Wei, Tong [Key Laboratory of Superlight Materials and Surface Technology, Ministry of Education, College of Material Science and Chemical Engineering, Harbin Engineering University, Harbin 150001 (China); Cheng, Jie [Research Institute of Chemical Defense, Beijing 100083 (China); Fan, Zhuangjun, E-mail: fanzhj666@163.com [Key Laboratory of Superlight Materials and Surface Technology, Ministry of Education, College of Material Science and Chemical Engineering, Harbin Engineering University, Harbin 150001 (China); Zhang, Milin [Key Laboratory of Superlight Materials and Surface Technology, Ministry of Education, College of Material Science and Chemical Engineering, Harbin Engineering University, Harbin 150001 (China)

    2010-02-15

    Lamellar birnessite-type MnO{sub 2} materials were prepared by changing the pH of the initial reaction system via hydrothermal synthesis. The interlayer spacing of MnO{sub 2} with a layered structure increased gradually when the initial pH value varied from 12.43 to 2.81, while the MnO{sub 2}, composed of {alpha}-MnO{sub 2} and {gamma}-MnO{sub 2}, had a rod-like structure at pH 0.63. Electrochemical studies indicated that the specific capacitance of birnessite-type MnO{sub 2} was much higher than that of rod-like MnO{sub 2} at high discharge current densities due to the lamellar structure with fast intercalation/deintercalation of protons and high utilization of MnO{sub 2}. The initial specific capacitance of MnO{sub 2} prepared at pH 2.81 was 242.1 F g{sup -1} at 2 mA cm{sup -2} in 2 mol L{sup -1} (NH{sub 4}){sub 2}SO{sub 4} aqueous electrolyte. The capacitance increased by about 8.1% of initial capacitance after 200 cycles at a current density of 100 mA cm{sup -2}.

  11. Optimization of time on CF{sub 4}/O{sub 2} etchant for inductive couple plasma reactive ion etching of TiO{sub 2} thin film

    Energy Technology Data Exchange (ETDEWEB)

    Adzhri, R., E-mail: adzhri@gmail.com; Fathil, M. F. M.; Ruslinda, A. R.; Gopinath, Subash C. B.; Voon, C. H.; Foo, K. L.; Nuzaihan, M. N. M.; Azman, A. H.; Zaki, M. [Institute of Nano Electronic Engineering (INEE), Universiti Malaysia Perlis (UniMAP), Perlis (Malaysia); Arshad, M. K. Md., E-mail: mohd.khairuddin@unimap.edu.my; Hashim, U.; Ayub, R. M. [Institute of Nano Electronic Engineering (INEE), Universiti Malaysia Perlis (UniMAP), Perlis (Malaysia); School of Microelectronic Engineering, Universiti Malaysia Perlis (UniMAP), Perlis (Malaysia)

    2016-07-06

    In this work, we investigate the optimum etching of titanium dioxide (TiO{sub 2}) using inductive couple plasma reactive ion etching (ICP-RIE) on our fabricated devices. By using a combination of CF{sub 4}/O{sub 2} gases as plasma etchant with ratio of 3:1, three samples of TiO{sub 2} thin film were etched with different time duration of 10 s, 15 s and 20 s. The ion bombardment of CF{sub 4} gases with plasma enhancement by O{sub 2} gas able to break the oxide bond of TiO{sub 2} and allow anisotropic etch profile with maximum etch rate of 18.6 nm/s. The sample was characterized by using optical profilometer to determine the depth of etched area and scanning electron microscopy (SEM) for etch profile characterization.

  12. The pentasulfates A{sub 2}[S{sub 5}O{sub 16}] (A = Li, Na, Cs, Ag). Rare species by reactions in SO{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Schindler, Lisa Verena; Struckmann, Mona; Becker, Anna; Wickleder, Mathias S. [Institute of Inorganic and Analytical Chemistry, Justus Liebig University of Giessen (Germany)

    2017-02-03

    The reaction of various sulfate salts A{sub 2}SO{sub 4} (A = Li, Na, Ag, Cs) with neat SO{sub 3} led to the respective pentasulfates A{sub 2}[S{sub 5}O{sub 16}] {Li_2[S_5O_1_6]: monoclinic, C2/c, Z = 4, a = 1850.71(7) pm, b = 665.45(2) pm, c = 992.80(4) pm, β = 106.764(2) , V = 1170.72(7) x 10"6 pm"3; Na_2[S_5O_1_6]: orthorhombic, Pbcn, Z = 4, a = 880.17(3) pm, b = 1039.88(4) pm, c = 1348.58(5) pm, V = 1234.32(8) x 10"6 pm"3; Ag_2[S_5O_1_6]: orthorhombic, Pbcn, Z = 4, a = 884.34(4) pm, b = 1043.19(5) pm, c = 1381.83(7) pm, V = 1274.8(1) x 10"6 pm"3; Cs_2[S_5O_1_6]: monoclinic, P2_1, Z = 4, a = 892.96(3) pm, b = 859.72(3) pm, c = 978.30(4) pm, β = 101.443(2) , V = 736.11(5) x 10"6 pm"3}. All four compounds are colorless and extremely moisture-sensitive substances. They all contain the pentasulfate anion [S{sub 5}O{sub 16}]{sup 2-} that has, until now, only been reported once. This comparative study of polysulfate salts with the same polysulfate anion, but varying countercations, is a crucial step in comprehending this very basic and, nevertheless, poorly investigated class of materials. Raman spectroscopy and powder diffraction complete the structural investigations. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  13. Optimization of α-Fe{sub 2}O{sub 3}@Fe{sub 3}O{sub 4} incorporated N-TiO{sub 2} as super effective photocatalysts under visible light irradiation

    Energy Technology Data Exchange (ETDEWEB)

    Mohamed, Mohamed Mokhtar, E-mail: mohmok2000@yahoo.com [Benha University, Faculty of Science, Chemistry Department, Benha (Egypt); Bayoumy, W.A. [Benha University, Faculty of Science, Chemistry Department, Benha (Egypt); Goher, M.E. [National Institute of Oceanography & Fisheries, Environmental Chemistry, Cairo (Egypt); Abdo, M.H., E-mail: mh_omr@yahoo.com [National Institute of Oceanography & Fisheries, Environmental Chemistry, Cairo (Egypt); Mansour El-Ashkar, T.Y. [National Institute of Oceanography & Fisheries, Environmental Chemistry, Cairo (Egypt)

    2017-08-01

    Highlights: • The α-Fe{sub 2}O{sub 3}/Fe{sub 3}O{sub 4} doped n-TiO{sub 2} was synthesized via deposition-self assembly technique. • The photocatalyst 1%α-Fe{sub 2}O{sub 3}/Fe{sub 3}O{sub 4}/n-TiO{sub 2} show a remarkable performance while MB degradation. • The strong interaction between α-Fe{sub 2}O{sub 3}/Fe{sub 3}O{sub 4} and n-TiO{sub 2} plays an important role. • It exhibits a unique textural, optical and charge transfer properties. - Abstract: Well dispersed α-Fe{sub 2}O{sub 3}@Fe{sub 3}O{sub 4} nanoparticles (7 nm) supported on mesoporous nitrogen doped titanium dioxide (N-TiO{sub 2}) are synthesized by deposition self-assembly route and their performances as photocatalysts toward methylene blue (MB) degradation are evaluated. The results illustrate that the spherical yolk-shell structure of α-Fe{sub 2}O{sub 3}@Fe{sub 3}O{sub 4}@N-TiO{sub 2} at the loading of 1%; of excellent S{sub BET} (187 m{sup 2} g{sup −1}) and pore volume (0.50 cm{sup 3} g{sup −1}), achieved high photocatalytic performance for the MB degradation (20 ppm, λ > 420 nm, lamp power = 160 W) under visible light illumination (k = 0.059 min{sup −1}). The influence of the interface formation between α-Fe{sub 2}O{sub 3}@Fe{sub 3}O{sub 4} and n-TiO{sub 2} affects severely the charges separation efficiency and enhances the electron transfer to keep on the existence of Fe{sup 3+}/Fe{sup 2+} moieties; those take significant role in the reaction mechanism. The existence of the latter junction is affirmed via XRD, TEM-SAED, Raman and FTIR techniques whereas, the photogenerated charges, their separation together with their transport and recombination rates are depicted via photoluminescence, electrical conductivity, incident photon to current efficiency (IPCE), cyclic voltammetry (CV) and impedance (EIS) measurements. The catalyst loading, zero point charge, pH variation, total organic carbon (TOC%) and the effect of lamps power are thoroughly investigated. The 1%α-Fe{sub 2}O{sub 3

  14. Multiwavelength excitation Raman scattering of Cu{sub 2}ZnSn(S{sub x}Se{sub 1−x}){sub 4} (0 ≤ x ≤ 1) polycrystalline thin films: Vibrational properties of sulfoselenide solid solutions

    Energy Technology Data Exchange (ETDEWEB)

    Dimitrievska, Mirjana; Xie, Haibing; Fairbrother, Andrew; Fontané, Xavier; Saucedo, Edgardo; Izquierdo-Roca, Victor, E-mail: vizquierdo@irec.cat [Catalonia Institute for Energy Research (IREC), Jardins de les Dones de Negre 1 2pl., 08930 Sant Adrià del Besòs, Barcelona (Spain); Gurieva, Galina [Helmholtz Centre Berlin for Materials and Energy, Department Crystallography, Hahn-Meitner-Platz 1, 14109 Berlin (Germany); Pérez-Rodríguez, Alejandro [Catalonia Institute for Energy Research (IREC), Jardins de les Dones de Negre 1 2pl., 08930 Sant Adrià del Besòs, Barcelona (Spain); IN" 2UB, Departament d' Electrònica, Universitat de Barcelona, C. Martí i Franquès 1, 08028 Barcelona (Spain); Schorr, Susan [Helmholtz Centre Berlin for Materials and Energy, Department Crystallography, Hahn-Meitner-Platz 1, 14109 Berlin (Germany); Institute of Geological Sciences, Freie Universität Berlin, Malteserstr. 74-100, 12249 Berlin (Germany)

    2014-07-21

    In this work, Raman spectroscopy and X-ray diffraction were applied together to evaluate the crystal structure and the phonon modes of photovoltaic grade Cu{sub 2}ZnSn(S{sub x}Se{sub 1−x}){sub 4} thin films, leading to a complete characterization of their structural and vibrational properties. Vibrational characterization has been based on Raman scattering measurements performed with different excitation wavelengths and polarization configurations. Analysis of the experimental spectra has permitted identification of 19 peaks, which positions are in good accord with theoretical predictions. Besides, the observation of Cu{sub 2}ZnSnS{sub 4}-like A symmetry peaks related to S vibrations and Cu{sub 2}ZnSnSe{sub 4}-like A symmetry peaks related to Se vibrations, additional Raman peaks, characteristic of the solid solution and previously not reported, are observed, and are attributed to vibrations involving both S and Se anions.

  15. Synthesis, structure and optical properties of thin films from GeS{sub 2}–In{sub 2}S{sub 3} system deposited by thermal co-evaporation

    Energy Technology Data Exchange (ETDEWEB)

    Todorov, R., E-mail: rossen@iomt.bas.bg [Institute of Optical Materials and Technologies “Acad. J. Malinowski”, Bulgarian Academy of Sciences, Acad. G. Bonchev Str., bl. 109, 1113 Sofia (Bulgaria); Petkov, K. [Institute of Optical Materials and Technologies “Acad. J. Malinowski”, Bulgarian Academy of Sciences, Acad. G. Bonchev Str., bl. 109, 1113 Sofia (Bulgaria); Kincl, M. [Institute of Macromolecular Chemistry of Czech Academy of Science, Heyrovsky sq. 2, 162 06 Prague 6 (Czech Republic); Černošková, E. [Faculty of Chemical Technology, University of Pardubice, Studentská 84, 532 10 Pardubice (Czech Republic); Vlček, Mil.; Tichý, L. [Institute of Macromolecular Chemistry of Czech Academy of Science, Heyrovsky sq. 2, 162 06 Prague 6 (Czech Republic)

    2014-05-02

    This paper deals with the properties of the glasses and thin films from multi-component chalcogenide prepared by co-evaporation technique. The thin chalcogenide layers from GeS{sub 2}–In{sub 2}S{sub 3} system were deposited by thermal co-evaporation of GeS{sub 2} and In{sub 2}S{sub 3}. Using X-ray microanalysis it was found that the film compositions are closed to the expected ones. X-ray diffraction analysis shows that the thin films deposited by co-evaporation are amorphous. The refractive index, n and the optical band gap, E{sub g}{sup opt} were calculated from the transmittance and reflectance spectra. The thin film's structure was investigated by infrared spectroscopy. It was found that the photo-induced optical changes decrease with increase of indium content while significant thermo-induced changes in the optical properties and structure were observed at 14 at.% indium. The infrared spectra demonstrated high transmittance of the thin films in the range 4000–500 cm{sup −1}. The far-infrared spectra indicated that the indium participates in the glass network of the layers from Ge–S–In system in four coordinated InS{sub 4/2}{sup −} tetrahedral and six-coordinated InS{sub 6/2}{sup 3−} octahedral units. The changes in infrared spectra after annealing of the thin films evidence an increase of population of ethane-like S{sub 3}Ge–GeS{sub 3} units and/or structural or phase change of indium contain units. - Highlights: • The thin layers from GeS{sub 2}–In{sub 2}S{sub 3} system were deposited by thermal co-evaporation. • The photo-induced optical changes decrease with increase of indium content. • The thermo-induced changes in the optical properties and structure were investigated. • The structure of the thin films was investigated by infrared spectroscopy.

  16. Properties of Dense Cores Embedded in Musca Derived from Extinction Maps and {sup 13}CO, C{sup 18}O, and NH{sub 3} Emission Lines

    Energy Technology Data Exchange (ETDEWEB)

    Machaieie, Dinelsa A.; Vilas-Boas, José W.; Wuensche, Carlos A. [Instituto Nacional de Pesquisas Espaciais, Av. dos Astronautas 1.758—Jardim da Granja, CEP-12227-010, São José dos Campos, SP (Brazil); Racca, Germán A. [Universidade do Estado do Rio Grande do Norte, Faculdade de Ciências Exatas e Naturais/Depto. de Física, Campus Universitário Central, Setor II BR 110, KM 48, Rua Prof. António Campos, Costa e Silva 59610-090—Mossoró-RN (Brazil); Myers, Philip C. [Harvard-Smithsonian Center for Astrophysics, 60 Garden Street, Cambridge, MA 02138 (United States); Hickel, Gabriel R., E-mail: dinelsa.machaieie@inpe.br [Universidade Federal de Itajubá, Departamento de Física, Av. BPS, 1303, Pinheirinho, Itajubá, MG (Brazil)

    2017-02-10

    Using near-infrared data from the Two Micron All Sky Survey catalog and the Near Infrared Color Excess method, we studied the extinction distribution in five dense cores of Musca, which show visual extinction greater than 10 mag and are potential sites of star formation. We analyzed the stability in four of them, fitting their radial extinction profiles with Bonnor–Ebert isothermal spheres, and explored their properties using the J = 1–0 transition of {sup 13}CO and C{sup 18}O and the J = K = 1 transition of NH{sub 3}. One core is not well described by the model. The stability parameter of the fitted cores ranges from 4.5 to 5.7 and suggests that all cores are stable, including Mu13, which harbors one young stellar object (YSO), the IRAS 12322-7023 source. However, the analysis of the physical parameters shows that Mu13 tends to have larger A {sub V}, n {sub c}, and P {sub ext} than the remaining starless cores. The other physical parameters do not show any trend. It is possible that those are the main parameters to explore in active star-forming cores. Mu13 also shows the most intense emission of NH{sub 3}. Its {sup 13}CO and C{sup 18}O lines have double peaks, whose integrated intensity maps suggest that they are due to the superposition of clouds with different radial velocities seen in the line of sight. It is not possible to state whether these clouds are colliding and inducing star formation or are related to a physical process associated with the formation of the YSO.

  17. The oxonitridoborate Eu{sub 5}(BO{sub 2.51(7)}N{sub 0.49(7)}){sub 4} and the mixed-valent borates Sr{sub 3}Ln{sub 2}(BO{sub 3}){sub 4} (Ln = Ho, Er)

    Energy Technology Data Exchange (ETDEWEB)

    Hoeppe, Henning A.; Kazmierczak, Karolina; Grumbt, Christine; Schindler, Lisa [Institut fuer Physik, Universitaet Augsburg (Germany); Schellenberg, Inga; Poettgen, Rainer [Westfaelische Wilhelms-Universitaet Muenster, Institut fuer Anorganische und Analytische Chemie (Germany)

    2013-11-04

    The crystal structures of the mixed borates Sr{sub 3}Er{sub 2}(BO{sub 3}){sub 4} [Pnma, no. 62, Z = 4, a = 738.08(2), b = 1588.94(4), c = 867.81(2) pm, 683 reflections, 70 parameters, R1 = 0.037, wR2 = 0.077] and Sr{sub 3}Ho{sub 2}(BO{sub 3}){sub 4} [Pnma, no. 62, Z = 4, a = 738.45(7), b = 1591.55(12), c = 871.03(9) pm, 691 reflections, 59 parameters, R1 = 0.069, wR2 = 0.098] and europium oxonitridoborate Eu{sub 5}(BO{sub 2.51(7)}N{sub 0.49(7)}){sub 4} [Pnma, no. 62, Z = 12, a = 2232.2(5), b = 1603.1(3), c = 879.59(18) pm, 2880 reflections, 313 parameters, R1 = 0.027, wR2 = 0.059] were solved from single-crystal X-ray diffraction data. Eu{sub 5}(BO{sub 2.51(7)}N{sub 0.49(7)}){sub 4} adopts a threefold superstructure of the structure of Sr{sub 3}Ln{sub 2}(BO{sub 3}){sub 4} (Ln = Ho, Er). In both structure types, the different cations are situated on common sites with a pronounced preferential occupation but no complete ordering. These conclusions are based on the crystal structure refinement, {sup 151}Eu Moessbauer spectroscopy and MAPLE (Madelung part of lattice energy) calculations. The proposed Eu{sub 5}(BO{sub 3}){sub 4} contains nitrogen and has a formula Eu{sub 5}(BO{sub 2.51(7)}N{sub 0.49(7)}){sub 4} as confirmed by {sup 151}Eu Moessbauer spectroscopy. The optical reflectance spectrum of Eu{sub 5}(BO{sub 2.51(7)}N{sub 0.49(7)}){sub 4} is in accordance with the yellow colour of the compound. (Copyright copyright 2013 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  18. MgFe{sub 2}O{sub 4}/ZrO{sub 2} composite nanoparticles for hyperthermia applications

    Energy Technology Data Exchange (ETDEWEB)

    Rashid, Amin ur [Magnetism Laboratory, Department of Physics, COMSATS Institute of Information Technology, Islamabad (Pakistan); Department of Applied Physical and Material Sciences, University of Swat, Khyber Pakhtunkhwa (Pakistan); Humayun, Asif [Magnetism Laboratory, Department of Physics, COMSATS Institute of Information Technology, Islamabad (Pakistan); Manzoor, Sadia, E-mail: sadia_manzoor@comsats.edu.pk [Magnetism Laboratory, Department of Physics, COMSATS Institute of Information Technology, Islamabad (Pakistan)

    2017-04-15

    MgFe{sub 2}O{sub 4}/ZrO{sub 2} composites containing ZrO{sub 2} in different weight percentages from 0% to 80% were prepared via the citrate gel technique as potential candidate materials for magnetic hyperthermia. The biocompatible ceramic ZrO{sub 2} was introduced to prevent MgFe{sub 2}O{sub 4} nanoparticles from aggregation and to reduce their dipolar interactions in order to enhance the specific absorption rate (SAR). Structural and magnetic properties of the samples were studied using powder X-ray diffraction (XRD), transmission electron microscopy (TEM) and a vibrating sample magnetometer (VSM). Magnetically induced heating in radio frequency (RF) magnetic fields was observed in all samples. Most significantly, the sample with only 20 wt% MgFe{sub 2}O{sub 4} has been found to have a SAR that is larger than that of pure MgFe{sub 2}O{sub 4}. This is an important finding from the point of view of biomedical applications, because ZrO{sub 2} in known to have low toxicity and a higher biocompatibility as compared to ferrites. - Highlights: • MgFe{sub 2}O{sub 4} and ZrO{sub 2} composite nanoparticles with different weight percentages of ZrO{sub 2} were prepared via the citrate gel technique. • Significant variation in magnetic properties was observed with increasing the weight % of ZrO{sub 2}. • Magnetically induced heating was observed when the composites were subjected to RF magnetic field. • Most significantly, the sample 80 wt% ZrO{sub 2} has been found to have SAR that is larger than that of pure MgFe{sub 2}O{sub 4}. • The SAR was found to have a strong dependence on magnetic dipolar interactions.

  19. Deviation from the trans -Effect in Ligand-Exchange Reactions of Zeise’s Ions PtCl<sub>3sub>(C>2sub>H>4sub>)- with Heavier Halides (Br, I- )

    Energy Technology Data Exchange (ETDEWEB)

    Hou, Gao-Lei [Physical; Govind, Niranjan [Environmental; Xantheas, Sotiris S. [Advanced; Department; Wang, Xue-Bin [Physical

    2018-01-16

    Four new Zeise’s family ions with mixed-halide ligands, i.e., PtCl<sub>nX>3-nsub>(C>2sub>H>4sub>)- (X = Br, I; n = 1, 2), were synthesized via ligand-exchange reactions of KX salts with KPtCl<sub>3sub>(C>2sub>H>4sub>) in aqueous solutions, and were detected in vacuum via electrospray ionization mass spectrometry. Their photoelectron spectra reveal a series of well-resolved spectral peaks with their electron binding energies (EBEs) decreasing with increasing halide size, with I having a much stronger effect than Br, i.e., 4.57 (–Cl<sub>3sub>) > 4.56 (–Cl<sub>2sub>Br) > 4.53 (–ClBr<sub>2sub>) > 4.34 (–Cl<sub>2sub>I) > 4.30 eV (–ClI<sub>2sub>). Ab initio electronic structure calculations including spin-orbit coupling (SOC) predict that the cis- and trans-isomers are nearly isoenergetic with the cis-isomer for –Cl<sub>2sub>X, and the trans-isomer for –ClX<sub>2sub> slightly favored, respectively. Excited-state spectra calculated with time-dependent density functional theory (TDDFT), and their comparison with the observed ones, suggest that for each species, both the cis- and trans-configurations coexist in the experiments and contribute to the observed spectra, a fact that clearly violates the prediction of the widely accepted trans-effect, which suggests that only one isomer would have formed.

  20. Characterization of magnetic nano particles of CoFe{sub 2}O{sub 4} and CoZnFe{sub 2}O{sub 4} prepared by the chemical co-precipitation method; Caracterizacion de nanoparticulas magneticas de CoFe{sub 2}O{sub 4} y CoZnFe{sub 2}O{sub 4} preparadas por el metodo de coprecipitacion quimica

    Energy Technology Data Exchange (ETDEWEB)

    Lopez, J.; Zambrano, G.; Gomez, M. E. [Universidad del Valle, Departamento de Fisica, Laboratorio de Peliculas Delgadas, Ciudad Universitaria Melendez, 25360 Cali (Colombia); Prieto, P. [Universidad del Valle, Centro de Excelencia en Nuevos Materiales, Ciudad Universitaria Melendez, 25360 Cali (Colombia); Espinoza B, F. J., E-mail: javierlo21@gmail.com [IPN, Centro de Investigacion y de Estudios Avanzados, Unidad Queretaro, Libramiento Norponiente No. 2000, Fracc. Real de Juriquilla, 76230 Queretaro (Mexico)

    2012-07-01

    Magnetic cobalt ferrite nanoparticles of CoFe{sub 2}O{sub 4} and CoZnFe{sub 2}O{sub 4} were prepared by co-precipitation technique from aqueous salt solutions of Co (II), ZnSO{sub 4} and Fe (III), in an alkaline medium. CoFe{sub 2}O{sub 4} powder samples were structurally characterized by X-ray diffraction, showing the presence of the most intense peat at 2{theta} = 413928{sup o} (Co K{alpha}1) corresponding to the (311) crystallographic orientation of the CoFe{sub 2}O{sub 4} spinel phase. The mean size of the crystalline of CoFe{sub 2}O{sub 4} and CoZnFe{sub 2}O{sub 4} nanoparticles determined from the full width at half maximum of the strongest reflection of the (311) peak by using the Scherrer approximation was calculated to be 11.4 and 7.0 ({+-} o.2) nm, respectively. Transmission electron microscopy studies permitted determining nanoparticle size of CoZnFe{sub 2}O{sub 4}. Fourier transform infrared spectroscopy was used to confirm the formation of Fe-O bonds, allowing identifying the presence of ferrite spinel structure. Magnetic properties were investigated with the aid of a vibrating sample magnetometer at room temperature Herein, the sample showed superparamagnetic behavior, determined by the hysteresis loop finally, due to the hysteresis loop of the CoZnFe{sub 2}O{sub 4} is very small, our magnetic nanoparticles can be considered as a soft magnetic material. These magnetic nanoparticles have interesting technological applications in biomedicine given their biocompatibility, in nano technology, and in ferro fluid preparation. (Author)

  1. Synthesis and characterization of new fluoride-containing manganese vanadates A{sub 2}Mn{sub 2}V{sub 2}O{sub 7}F{sub 2} (A=Rb, Cs) and Mn{sub 2}VO{sub 4}F

    Energy Technology Data Exchange (ETDEWEB)

    Sanjeewa, Liurukara D. [Department of Chemistry and Center for Optical Materials Science and Engineering Technologies (COMSET), Clemson University, Clemson, SC 29634-0973 (United States); McGuire, Michael A. [Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831 (United States); Smith Pellizzeri, Tiffany M.; McMillen, Colin D. [Department of Chemistry and Center for Optical Materials Science and Engineering Technologies (COMSET), Clemson University, Clemson, SC 29634-0973 (United States); Ovidiu Garlea, V. [Quantum Condensed Matter Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831 (United States); Willett, Daniel; Chumanov, George [Department of Chemistry and Center for Optical Materials Science and Engineering Technologies (COMSET), Clemson University, Clemson, SC 29634-0973 (United States); Kolis, Joseph W., E-mail: kjoseph@clemson.edu [Department of Chemistry and Center for Optical Materials Science and Engineering Technologies (COMSET), Clemson University, Clemson, SC 29634-0973 (United States)

    2016-09-15

    Large single crystals of A{sub 2}Mn{sub 2}V{sub 2}O{sub 7}F{sub 2} (A=Rb, Cs) and Mn{sub 2}VO{sub 4}F were grown using a high-temperature (~600 °C) hydrothermal technique. Single crystal X-ray diffraction and powder X-ray diffraction were utilized to characterize the structures, which both possess MnO{sub 4}F{sub 2} building blocks. The A{sub 2}Mn{sub 2}V{sub 2}O{sub 7}F{sub 2} series crystallizes as a new structure type in space group Pbcn (No. 60), Z=4 (Rb{sub 2}Mn{sub 2}V{sub 2}O{sub 7}F{sub 2}: a=7.4389(17) Å, b=11.574(3) Å, c=10.914(2) Å; Cs{sub 2}Mn{sub 2}V{sub 2}O{sub 7}F{sub 2}: a=7.5615(15) Å, b=11.745(2) Å, c=11.127(2) Å). The structure is composed of zigzag chains of edge-sharing MnO{sub 4}F{sub 2} units running along the a-axis, and interconnected through V{sub 2}O{sub 7} pyrovanadate groups. Temperature dependent magnetic susceptibility measurements on this interesting one-dimensional structural feature based on Mn{sup 2+} indicated that Cs{sub 2}Mn{sub 2}V{sub 2}O{sub 7}F{sub 2} is antiferromagnetic with a Neél temperature, T{sub N}=~3 K and a Weiss constant, θ, of −11.7(1) K. Raman and infrared spectra were also analyzed to identify the fundamental V–O vibrational modes in Cs{sub 2}Mn{sub 2}V{sub 2}O{sub 7}F{sub 2}. Mn{sub 2}(VO{sub 4})F crystalizes in the monoclinic space group of C2/c (no. 15), Z=8 with unit cell parameters of a=13.559(2) Å, b=6.8036(7) Å, c=10.1408(13) Å and β=116.16(3)°. The structure is associated with those of triplite and wagnerite. Dynamic fluorine disorder gives rise to complex alternating chains of five-and six-coordinate Mn{sup 2+}. These interpenetrating chains are additionally connected through isolated VO{sub 4} tetrahedra to form the condensed structure. - Graphical abstract: New vanadate fluorides A{sub 2}Mn{sub 2}V{sub 2}O{sub 7}F{sub 2} (A=Rb, Cs) and Mn{sub 2}(VO{sub 4})F have been synthesized hydrothermally. Upon cooling, the one-dimensional Mn(II) substructure results in antiferromagnetic

  2. Photocatalytic decomposition of N{sub 2}O over TiO{sub 2}/g-C{sub 3}N{sub 4} photocatalysts heterojunction

    Energy Technology Data Exchange (ETDEWEB)

    Kočí, K., E-mail: kamila.koci@vsb.cz [Institute of Environmental technologies, VŠB Technical University of Ostrava 17. listopadu 15/2172, 708 00 Ostrava (Czech Republic); Reli, M.; Troppová, I.; Šihor, M. [Institute of Environmental technologies, VŠB Technical University of Ostrava 17. listopadu 15/2172, 708 00 Ostrava (Czech Republic); Kupková, J. [Nanotechnology center, VŠB Technical University of Ostrava 17. listopadu 15/2172, 708 00 Ostrava (Czech Republic); Kustrowski, P. [Faculty of Chemistry, Jagiellonian University in Kraków, ul. Ingardena 3, 30-060 Kraków (Poland); Praus, P. [Institute of Environmental technologies, VŠB Technical University of Ostrava 17. listopadu 15/2172, 708 00 Ostrava (Czech Republic); Department of Chemistry, VŠB Technical University of Ostrava 17. listopadu 15/2172, 708 00 Ostrava (Czech Republic)

    2017-02-28

    Highlights: • TiO{sub 2}/g-C{sub 3}N{sub 4} photocatalysts with the various TiO{sub 2}/g-C{sub 3}N{sub 4} weight ratios. • N{sub 2}O photocatalytic decomposition under UVC and UVA irradiation. • Heterojunction on the TiO{sub 2}/g-C{sub 3}N{sub 4} interface play an important role. • Optimal ratio of TiO{sub 2}:g-C{sub 3}N{sub 4} was 1:2 for the highest activity at UVA irradiation. - Abstract: TiO{sub 2}/g-C{sub 3}N{sub 4} photocatalysts with the various TiO{sub 2}/g-C{sub 3}N{sub 4} weight ratios from 1:2 to 1:6 were fabricated by mechanical mixing in water suspension followed by calcination. Pure TiO{sub 2} was prepared by thermal hydrolysis and pure g-C{sub 3}N{sub 4} was prepared from commercial melamine by thermal annealing at 620 °C. All the nanocomposites were characterized by X-ray powder diffraction, UV–vis diffuse reflectance spectroscopy, Raman spectroscopy, infrared spectroscopy, scanning electron microscopy, transmission electron microscopy, photoelectrochemical measurements and nitrogen physisorption. The prepared mixtures along with pure TiO{sub 2} and g-C{sub 3}N{sub 4} were tested for the photocatalytic decomposition of nitrous oxide under UVC (λ = 254 nm), UVA (λ = 365 nm) and Vis (λ > 400 nm) irradiation. The TiO{sub 2}/g-C{sub 3}N{sub 4} nanocomposites showed moderate improvement compared to pure g-C{sub 3}N{sub 4} but pure TiO{sub 2} proved to be a better photocatalyst under UVC irradiation. However, under UVA irradiation conditions, the photocatalytic activity of TiO{sub 2}/g-C{sub 3}N{sub 4} (1:2) nanocomposite exhibited an increase compared to pure TiO{sub 2}. Nevertheless, further increase of g-C{sub 3}N{sub 4} amount leads/led to a decrease in reactivity. These results are suggesting the nanocomposite with the optimal weight ratio of TiO{sub 2} and g-C{sub 3}N{sub 4} have shifted absorption edge energy towards longer wavelengths and decreased the recombination rate of charge carriers compared to pure g-C{sub 3}N{sub 4}. This is

  3. CH{sub 4} and N{sub 2}O emissions from China’s beef feedlots with ad libitum and restricted feeding in fall and spring seasons

    Energy Technology Data Exchange (ETDEWEB)

    Lin, Zhi; Liao, Wenhua; Yang, Yuanyuan [College of Resources and Environmental Sciences, Agricultural University of Hebei, 071000 Baoding (China); Gao, Zhiling, E-mail: zhilinggao@hotmail.com [College of Resources and Environmental Sciences, Agricultural University of Hebei, 071000 Baoding (China); Ma, Wenqi; Wang, Dianwu [College of Resources and Environmental Sciences, Agricultural University of Hebei, 071000 Baoding (China); Cao, Yufeng; Li, Jianguo [College of Animal Science and Technology, Agricultural University of Hebei, 071000 Baoding (China); Cai, Zhenjiang [Mechanical and Electric Engineering College, Agricultural University of Hebei, 071000 Baoding (China)

    2015-04-15

    Accurately quantifying methane (CH{sub 4}) and nitrous oxide (N{sub 2}O) emissions from beef operations in China is necessary to evaluate the contribution of beef cattle to greenhouse gas budgets at the national and global level. Methane and N{sub 2}O emissions from two intensive beef feedlots in the North China Plain, one with a restricted feeding strategy and high manure collection frequency and the other with an ad libitum feeding strategy and low manure collection frequency, were quantified in the fall and spring seasons using an inverse dispersion technique. The diel pattern of CH{sub 4} from the beef feedlot with an ad libitum feed strategy (single peak during a day) differed from that under a restricted feeding condition (multiple peaks during a day), but little difference in the diel pattern of N{sub 2}O emissions between two feeding strategies was observed. The two-season average CH{sub 4} emission rates of the two intensive feedlots were 230 and 198 g CH{sub 4} animal{sup −1} d{sup −1} and accounted for 6.7% and 6.8% of the gross energy intake, respectively, indicating little impact of the feeding strategy and manure collection frequency on the CH{sub 4} conversion factor at the feedlot level. However, the average N{sub 2}O emission rates (21.2 g N{sub 2}O animal{sup −1} d{sup −1}) and conversion factor (8.5%) of the feedlot with low manure collection frequency were approximately 131% and 174% greater, respectively, than the feedlot under high frequency conditions, which had a N{sub 2}O emission rate and conversion factor of 9.2 g N{sub 2}O animal{sup −1} d{sup −1} and 3.1%, respectively, indicating that increasing manure collection frequency played an important role in reducing N{sub 2}O emissions from beef feedlots. In addition, comparison indicated that China’s beef and dairy cattle in feedlots appeared to have similar CH{sub 4} conversion factors. - Highlights: • CH{sub 4} and N{sub 2}O emissions from China’s beef feedlots were

  4. Synthesis and photocatalytic activity of CuY{sub y}Fe{sub 2-y}O{sub 4}-CuCo{sub 2}O{sub 4} nanocomposites for H{sub 2} evolution under visible light irradiation

    Energy Technology Data Exchange (ETDEWEB)

    Yan, Jianhui; Yang, Haihua; Yao, Maohai; Han, Yong [Department of Chemistry and Chemical Engineering, Hunan Institute of Science and Technology, Shuyuan Load, Yueyang, Hunan 414000 (China); College of Chemistry and Chemical Engineering, Central South University, Changsha, Hunan 410083 (China); Tang, Yougen; Lu, Zhouguang [College of Chemistry and Chemical Engineering, Central South University, Changsha, Hunan 410083 (China); Zheng, Shuqin [Department of Chemistry and Chemical Engineering, Hunan Institute of Science and Technology, Shuyuan Load, Yueyang, Hunan 414000 (China)

    2009-11-15

    Spinel-type CuY{sub y}Fe{sub 2-y}O{sub 4}-CuCo{sub 2}O{sub 4} nanocomposites have been successfully synthesized via a facile citric acid (CA)-assisted sol-gel method. And the as-synthesized nanocomposites have been characterized by techniques of X-ray diffraction (XRD), nitrogen adsorption BET method, and transmission electron microscopy (TEM). The samples are composed of primary ultrafine nanoparticles with nearly spherical morphology and mean particle size of about 80 nm. Moreover, the photocatalytic H{sub 2} evolution activity of the as-obtained samples has been evaluated from aqueous oxalic acid solution under visible light irradiation. The influence of photocatalyst type, calcination temperature, Y{sup 3+} doping content, and the durability of the as-obtained photocatalyst have been investigated in detail. The best photocatalytic H{sub 2} evolution activity was obtained over the as-synthesized CuY{sub 0.08}Fe{sub 1.92}O{sub 4}-CuCo{sub 2}O{sub 4} nanocomposite. (author)

  5. Syntheses and characterization of one-dimensional alkali metal antimony(III) thiostannates(IV), A{sub 2}Sb{sub 2}Sn{sub 3}S{sub 10} (A=K, Rb, Cs)

    Energy Technology Data Exchange (ETDEWEB)

    Yohannan, Jinu P.; Vidyasagar, Kanamaluru, E-mail: kvsagar@iitm.ac.in

    2015-01-15

    Three new isostructural quaternary antimony(III) thiostannates(IV), A{sub 2}Sb{sub 2}Sn{sub 3}S{sub 10} (A=K, Rb, Cs) have been synthesized by using alkali metal thiosulfate flux and structurally characterized by X-ray diffraction. Their structures contain A{sup +} ions around the [Sb{sub 2}Sn{sub 3}S{sub 10}]{sup 2−} chains, which are built from SbS{sub 3} pyramids, SnS{sub 6} octahedra and SnS{sub 4} tetrahedra. Raman and Mössbauer spectroscopic measurements corroborate the oxidation states and coordination environments of Sb(III) and Sn(IV). All three compounds are wide band gap semiconductors. Potassium compound undergoes partial exchange with strontium, cadmium and lead ions. - Graphical abstract: Syntheses, crystal structure, spectroscopic and partial ion-exchange studies of new one-dimensional alkali metal antimony(III) thiostannates(IV), A{sub 2}Sb{sub 2}Sn{sub 3}S{sub 10} (A=K, Rb, Cs) are described. - Highlights: • Syntheses of new alkali metal antimony(III) thiostannates(IV), A{sub 2}Sb{sub 2}Sn{sub 3}S{sub 10} (A=K, Rb, Cs). • Wide band gap semiconductors with one-dimensional structure. • Topotactic partial exchange of K{sup +} ions of K{sub 2}Sb{sub 2}Sn{sub 3}S{sub 10} with Sr{sup 2+}, Cd{sup 2+} and Pb{sup 2+} ions.

  6. The crystal structure and electrical properties of K{sub 2}NiF{sub 4}-type (Ca{sub 2−x}Sm{sub x})MnO{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Taguchi, Hideki, E-mail: htaguchi@cc.okayama-u.ac.jp [The Graduate School of Natural Science and Technology (Science), Okayama University, 3-1-1 Tsushima-Naka, Kita-Ku, Okayama 700-8530 (Japan); Kido, Hiroyasu [Osaka Municipal Technical Research Institute, 1-6-50 Morinomiya, Jyoto-Ku, Osaka 536-8553 (Japan); Kato, Masaki; Hirota, Ken [Department of Molecular Chemistry and Biochemistry, Faculty of Science and Engineering, Doshisha University, Kyo-Tanabe 610-0321 (Japan)

    2015-04-15

    Graphical abstract: The relationship between log ρ of K{sub 2}NiF{sub 4}-type (Ca{sub 2−x}Sm{sub x})MnO{sub 4} and 1000/T. - Highlights: • K{sub 2}NiF{sub 4}-type (Ca{sub 2−x}Sm{sub x})MnO{sub 4} was synthesized using a polymerized complex route. • The semiconductive samples had minimum values of ρ and E{sub a} at x = 0.1. • The log ρ–1/T curve of x = 0.3 consisted of two different lines at 315 K. • The 1/χ − T curve of x = 0.3 had a peak at 325 K. • These results indicated the presence of a charge-ordering transition at x = 0.3. - Abstract: K{sub 2}NiF{sub 4}-type (Ca{sub 2−x}Sm{sub x})MnO{sub 4} (0.02 ≤ x ≤ 0.3) was synthesized using a polymerized complex route. The crystal structure changed from tetragonal to orthorhombic at x = 0.3. A variation in the lattice parameters was explained by the Mn–O(2) distance, the Mn−O(2)−Mn angle, and the (Ca,Sm)–(Ca,Sm) distance. The samples were n-type semiconductors, and the minimum values of electrical resistivity (ρ) and an energy gap (E{sub g}) at x = 0.1 were accounted by electron transfer through an Mn−O(2)−Mn path and overlap between the Mnt{sub 2g} and Op{sub π} orbitals. In the sample (x = 0.3), the log ρ–1000/T curve consisted of two different lines that intersected at ca. 325 K, and a peak was observed at ca. 315 K in the magnetic susceptibility–temperature curve. These results indicated the presence of a charge-ordering (CO) transition at 315–325 K.

  7. Synthesis and characterization of physical properties of Gd{sub 2}O{sub 2}S:Pr{sup 3+} semi-nanoflower phosphor

    Energy Technology Data Exchange (ETDEWEB)

    Bagheri, A.; Rezaee Ebrahim Saraee, Kh.; Shakur, H.R. [University of Isfahan, Department of Nuclear Engineering, Faculty of Advance Sciences and Technologies, Isfahan (Iran, Islamic Republic of); Zamani Zeinali, H. [Nuclear Science and Technology Research Institute, Agriculture, Medical and Industrial Research School, Karaj (Iran, Islamic Republic of)

    2016-05-15

    Pure gadolinium oxysulfide phosphor (Gd{sub 2}O{sub 2}S) and trivalent praseodymium-doped gadolinium oxysulfide phosphor (Gd{sub 2}O{sub 2}S:Pr{sup 3+}) scintillators with semi-nanoflower crystalline structures were successfully synthesized through a precipitation method and subsequent calcination treatment as a converter for X-ray imaging detectors. The characterization such as the crystal structures and nanostructure of Gd{sub 2}O{sub 2}S:Pr{sup 3+} scintillator measured by XRD and FeE-SEM experiment. The optical properties of Gd{sub 2}O{sub 2}S:Pr{sup 3+} scintillator were studied. Luminescence spectra of Gd{sub 2}O{sub 2}S:Pr{sup 3+} under 320 nm UV excitation show a green emission at near 511 nm corresponding to the {sup 3}P{sub 0}-{sup 3}H{sub 4} of Pr ions. After scintillation properties of synthesized Gd{sub 2}O{sub 2}S:Pr{sup 3+} scintillator investigated, Gd{sub 2}O{sub 2}S:Pr{sup 3+} scintillating film fabricated on a glass substrate by a sedimentation method. X-ray imaging of the fabricated scintillators confirmed that the Gd{sub 2}O{sub 2}S:Pr{sup 3+} scintillator could be used for radiography applications in which good spatial resolution is needed. (orig.)

  8. Detonation study of two stoichiometric mixtures (CH{sub 4}/H{sub 2}/O{sub 2}/N{sub 2} and CH{sub 4}/C{sub 2}H{sub 6}/O{sub 2}/N{sub 2}). Influence of the relative proportion of both fuels and of the initially high temperature; Etude de la detonation de deux melanges stoechiometriques (CH{sub 4}/H{sub 2}/O{sub 2}/N{sub 2} et CH{sub 4}/C{sub 2}H{sub 6}/O{sub 2}/N{sub 2}). Influence de la proportion relative des deux combustibles et de la temperature initiale elevee

    Energy Technology Data Exchange (ETDEWEB)

    Matignon, Ch.

    2000-12-15

    Detonations of gaseous reactive mixtures made of two fuels of very different detonability xH{sub 2}+(1-x)CH{sub 4} and xC{sub 2}H{sub 6}+(1-x)CH{sub 4} in stoichiometric proportion with oxygen and diluted with nitrogen (in proportions varying from pure oxygen to the air) are investigated. The parameters of the study are the relative proportion x of fuels, nitrogen dilution B = O{sub 2}/N{sub 2} and the initial conditions of temperature and pressure. This study takes place within the general context of the chemical process safety improvement. Detonability was evaluated by the comparison between the characteristic cell size measurement of the three-dimensional structure of the autonomous and stationary detonation front with the chemical induction length calculated on the assumptions of the ZND model by means of several detailed chemical kinetics mechanisms. The results obtained for the mixtures with single fuel show that the detonability of methane decreases according to the initial temperature whatever the dilution B, and that the one of ethane and hydrogen decreases with B = 0 but increases with B = 3,76 (air) (the inversion of behaviour occurs for B = 2 for ethane, and B=1 for hydrogen). The results obtained for the mixtures with two fuels show that their detonability is each time influenced by the heaviest fuel, i.e. that the detonability of H{sub 2}/CH{sub 4} mixtures is rather controlled by CH{sub 4} whereas the one of C{sub 2}H{sub 6}/CH{sub 4} mixtures is rather controlled by C{sub 2}H{sub 6}. With pure oxygen (B = 0), these mixtures are desensitized by the increase of the initial temperature. Beyond a certain value x, an inversion of detonability according to x is observed. (author)

  9. Comparison of the reactivities of H{sub 3}PW{sub 12}O{sub 40} and H{sub 4}SiW{sub 12}O{sub 40} and their K{sup +}, NH{sub 4}{sup +} and Cs{sup +} salts in liquid phase isobutane/butene alkylation

    Energy Technology Data Exchange (ETDEWEB)

    Essayem, N.; Kieger, S.; Coudurier, G. [Institut de Recherches sur la Catalyse, Villeurbanne (France)] [and others

    1996-12-31

    Aliphatic alkylation presents a great interest in petroleum refinery processes. Classic acid solid catalysts exhibit rapid deactivation. The aim of this work was to study different salts with varying compositions. Activity in n-butane isomerization reaction of various alkaline salts of H{sub 3}PW{sub 12}O{sub 40} and H{sub 4}SiW{sub l2}O{sub 40} was shown to be strongly dependent on the strength and number of accessible protons whereas the stability with time on stream was correlated to the presence of mesoporosity. For the liquid iC{sub 4}/C{sub 4}{sup =} continuous alkylation reaction, the strength and the number of acid sites appeared less important than the existence of mesoporosity indicating that the diffusion of the reactants and of the products plays an important role in this reaction.

  10. First-principles study of electronic structure of CuSbS{sub 2} and CuSbSe{sub 2} photovoltaic semiconductors

    Energy Technology Data Exchange (ETDEWEB)

    Maeda, T., E-mail: tmaeda@ad.ryukoku.ac.jp; Wada, T.

    2015-05-01

    We studied the features of CuSbS{sub 2} (CAS) and CuSbSe{sub 2} (CASe), two proposed photovoltaic compounds, and clarified their electronic structures by first-principles calculations and compared them to the chalcopyrite-type CuInSe{sub 2} results. For both CAS and CASe, the calculated enthalpies of formation of the chalcostibite phases were considerably lower than those of the chalcopyrite phases. Therefore, we considered that the chalcostibite phase is more stable for CAS and CASe. In their band structure calculated with the HSE06 hybrid functional, the valence band maxima of CAS and CASe were located at the Γ-point, and the conduction band minima were located at the R-point. Their second lowest conduction band was located at the Γ-point, whose energy level nearly equaled the R-point. For CAS (CASe), the partial density of the states shows the character of the Cu 3d and S 3p (Se 4p) orbitals at the top of the valence bands and the Sb 5p and S 3p (Se 4p) orbitals at the bottom of the conduction bands. The conduction bands of CAS and CASe have a p-orbital character (Sb 5p) that differs from the s-orbital character (In 5s) of CuInSe{sub 2}. It is for the reason that CAS and CASe do not have a chalcopyrite structure but a chalcostibite-type structure. The calculated absorption coefficient of CuSbS{sub 2} (10{sup 4}-10{sup 5} cm{sup −1}) is comparable to that of CuInSe{sub 2}. - Highlights: • We studied the features of CuSbS{sub 2} and CuSbSe{sub 2}, newly proposed photovoltaic compounds. • Chalcostibite phase is more stable in CuSbS{sub 2} and CuSbSe{sub 2}. • Band structures of CuSbS{sub 2} and CuSbS{sub 2} were calculated with HSE06 hybrid functional. • Absorption coefficient of chalcostibite-type CuSbS{sub 2} is comparable to that of CuInSe{sub 2}.

  11. Photocatalytic activity of Bi{sub 2}WO{sub 6}/Bi{sub 2}S{sub 3} heterojunctions: the facilitation of exposed facets of Bi{sub 2}WO{sub 6} substrate

    Energy Technology Data Exchange (ETDEWEB)

    Yan, Long [School of Chemistry and Chemical Engineering, Yulin University, Shaanxi Key Laboratory of Low Metamorphic Coal Clean Utilization, Yulin 71900 (China); School of Chemistry and Chemical Engineering, Yan’an University, Shaanxi Key Laboratory of Chemical Reaction Engineering, Yan’an 716000 (China); Wang, Yufei [School of Chemistry and Chemical Engineering, Yulin University, Shaanxi Key Laboratory of Low Metamorphic Coal Clean Utilization, Yulin 71900 (China); Shen, Huidong; Zhang, Yu [School of Chemistry and Chemical Engineering, Yan’an University, Shaanxi Key Laboratory of Chemical Reaction Engineering, Yan’an 716000 (China); Li, Jian [School of Chemistry and Chemical Engineering, Yulin University, Shaanxi Key Laboratory of Low Metamorphic Coal Clean Utilization, Yulin 71900 (China); Wang, Danjun, E-mail: yulyanlong@aliyun.com [School of Chemistry and Chemical Engineering, Yan’an University, Shaanxi Key Laboratory of Chemical Reaction Engineering, Yan’an 716000 (China)

    2017-01-30

    Highlights: • Bi{sub 2}S{sub 3}/Bi{sub 2}WO{sub 6} hybrids with exposed (020) Bi{sub 2}WO{sub 6} facets have been synthesized. • X-ray photoelectron spectroscopy reveals that a small amount of Bi{sub 2}S{sub 3} was formed. • The enhanced photoactivity of hybrids is due to heterojunction and (020) facets. • A possible photocatalytic degradation mechanism is proposed. - Abstract: Bi{sub 2}S{sub 3}/Bi{sub 2}WO{sub 6} hybrid architectures with exposed (020) Bi{sub 2}WO{sub 6} facets have been synthesized via a controlled anion exchange approach. X-ray photoelectron spectroscopy (XPS) reveals that a small amount of Bi{sub 2}S{sub 3} was formed on the surface of Bi{sub 2}WO{sub 6} during the anion exchange process, thus leading to the transformation from the Bi{sub 2}WO{sub 6} to Bi{sub 2}S{sub 3}/Bi{sub 2}WO{sub 6}. A rhodamine B (RhB) aqueous solution was chosen as model organic pollutants to evaluate the photocatalytic activities of the Bi{sub 2}S{sub 3}/Bi{sub 2}WO{sub 6} catalysts. Under visible light irradiation, the Bi{sub 2}S{sub 3}/Bi{sub 2}WO{sub 6}-TAA displayed the excellent visible light photoactivities compared with pure Bi{sub 2}S{sub 3}, Bi{sub 2}WO{sub 6} and other composite photocatalysts. The efficient photocatalytic activity of the Bi{sub 2}S{sub 3}/Bi{sub 2}WO{sub 6}-TAA composite microspheres was ascribed to the constructed heterojunctions and the inner electric field caused by the exposed (020) Bi{sub 2}WO{sub 6} facets. Active species trapping experiments revealed that h{sup +} and O{sub 2}·{sup −} are the main active species in the photocatalytic process. Furthermore, the as-obtained photocatalysts showed good photocatalytic activity after four recycles. The results presented in this study provide a new concept for the rational design and development of highly efficient photocatalysts.

  12. Structural analysis of co-evaporated In{sub 2}S{sub 3} and In{sub 2}S{sub 3}:V for solar cell absorber applications

    Energy Technology Data Exchange (ETDEWEB)

    Waegele, Leonard A.; Rata, Diana; Scheer, Roland [Institute of Physics, Martin Luther University Halle-Wittenberg, Von-Danckelmann-Platz 3, 06120 Halle (Saale) (Germany); Gurieva, Galina [Department Structure and Dynamics of Energy Materials, Helmholtz-Zentrum Berlin, Hahn-Meitner-Platz 1, 14109 Berlin (Germany)

    2017-06-15

    In this study we use co-evaporation to grow In{sub 2}S{sub 3} thin films on glass substrates and X-ray diffraction (XRD), Raman spectroscopy, scanning electron microscopy (SEM) and energy dispersive X-ray spectroscopy (EDX) to analyse the structural properties of annealed In{sub 2}S{sub 3} and V-doped In{sub 2}S{sub 3} for intermediate band solar cell application. We find co-evaporated In{sub 2}S{sub 3} to be polycrystalline on float glass and with improved crystallinity after annealing in S-atmosphere. We confirm that excessive incorporation of vanadium into the host structure is possible without formation of secondary crystalline phases. The analysis indicates a reduced crystalline quality after V doping. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  13. Low temperature time resolved photoluminescence in ordered and disordered Cu{sub 2}ZnSnS{sub 4} single crystals

    Energy Technology Data Exchange (ETDEWEB)

    Raadik, Taavi, E-mail: taavi.raadik@ttu.ee [Department of Materials Science, Tallinn University of Technology, Ehitajate tee 5, 19086 Tallinn (Estonia); Krustok, Jüri; Kauk-Kuusik, M.; Timmo, K.; Grossberg, M. [Department of Materials Science, Tallinn University of Technology, Ehitajate tee 5, 19086 Tallinn (Estonia); Ernits, K. [crystalsol OÜ, Akadeemia tee 15a, 12618 Tallinn (Estonia); Bleuse, J. [CEA-CNRS-UGA group “Nanophysique et Semiconducteurs”, Univ. Grenoble Alpes, INAC-PHELIQS, CEA, INAC-PHELIQS, CNRS, PLUM, F-38000 Grenoble (France)

    2017-03-01

    In this work we performed time-resolved micro-photoluminescence (TRPL) studies of Cu{sub 2}ZnSnS{sub 4} (CZTS) single crystals grown in molten KI salt. The order/disorder degree of CZTS was varied by the thermal post treatment temperature. Photoluminescence spectra measured at T=8 K showed an asymmetric band with a peak position of 1.33 eV and 1.27 eV for partially ordered and disordered structures, respectively. Thermal activation energies were found to be E{sub T} {sub (PO)} =65±9 meV for partially ordered and E{sub T(PD)} =27±4 meV for partially disordered. These low activation energy values indicating to the defect cluster recombination model for both partially ordered and disordered structures. TRPL was measured for both crystals and their decay curves were fitted with a stretched exponential function, in order to describe the charge carriers’ recombination dynamics at low temperature.

  14. Novel phenomenon of magnetism and superconductivity in Fe-doped superconductor Bi{sub 4-x}Fe{sub x}O{sub 4}S{sub 3} (0 ≤ x ≤ 0.1)

    Energy Technology Data Exchange (ETDEWEB)

    Li, Qing [Shanghai University, Department of Physics, Shanghai (China); Shanghai University, Materials Genome Institute, Shanghai (China); Wang, Difei; Yu, Chuan; Yin, Xunqing; Kang, Jian; Cheng, Cheng; Deng, Dongmei; Jing, Chao [Shanghai University, Department of Physics, Shanghai (China); Feng, Zhenjie; Cao, Shixun; Zhang, Jincang [Shanghai University, Department of Physics, Shanghai (China); Shanghai University, Materials Genome Institute, Shanghai (China); Shanghai Key Laboratory of High Temperature Superconductors, Shanghai (China); Chu, Hao [California Institute of Technology, Department of Applied Physics, Pasadena, CA (United States); Li, Xiaolong [Chinese Academy of Sciences, Shanghai Institute of Applied Physics, Shanghai (China)

    2017-06-15

    We report the effects of Fe doping on the BiS{sub 2}-based superconductor Bi{sub 4}O{sub 4}S{sub 3}. It has been found that the superconducting transition temperature (T{sub C}{sup onset}) is slightly enhanced by Fe doping. The magnetic susceptibility results reveal the coexistence of superconductivity and long-range ferrimagnetism in these samples. A new magnetic transition temperature T{sub V} (Verwey transition) from the M-T curves at ∝112 K is observed. The isothermal magnetization curves (M-H) indicate a weak ferrimagnetism, which is probably due to the antiparallel ordering of Fe{sup 2+} and Fe{sup 3+} magnetic moments. The coexistence of superconductivity and ferro/ferrimagnetism makes bismuth oxysulfide superconductor a platform for understanding superconductivity from a new perspective. (orig.)

  15. Comparison of the reactivity of 2-Li-C{sub 6}H{sub 4}CH{sub 2}NMe{sub 2} with MCl{sub 4} (M=Th, U). Isolation of a thorium aryl complex or a uranium benzyne complex

    Energy Technology Data Exchange (ETDEWEB)

    Seaman, Lani A.; Pedrick, Elizabeth A.; Wu, Guang; Hayton, Trevor W. [California Univ., Santa Barbara, CA (United States). Dept. of Chemistry and Biochemistry; Tsuchiya, Takashi; Jakubikova, Elena [North Carolina State Univ., Raleigh, NC (United States). Dept. of Chemistry

    2013-09-27

    Individualism under actinoids: The reaction of 2-Li-C{sub 6}H{sub 4}CH{sub 2}NMe{sub 2} with [MCl{sub 4} (dme) {sub n}] (M=Th, n=2; M=U, n=0) gives the thorium aryl complex [Th(2-C{sub 6}H{sub 4}CH{sub 2}NMe{sub 2}){sub 4}] or the uranium benzene complex Li[U(2,3-C{sub 6}H{sub 3}CH{sub 2}NMe{sub 2})(2-C{sub 6}H{sub 4}CH{sub 2}NMe{sub 2}){sub 3}]. A DFT analysis suggests that the formation of a benzyne complex with uranium but not with thorium is a kinetic and not thermodynamic effect. [German] Individualismus unter Actinoiden: Die Reaktion von 2-Li-C{sub 6}H{sub 4}CH{sub 2}NMe{sub 2} mit [MCl{sub 4} (dme) {sub n}] (M=Th, n=2; M=U, n=0) ergibt den Thoriumarylkomplex [Th(2-C{sub 6}H{sub 4}CH{sub 2}NMe{sub 2}){sub 4}] bzw. den Uranbenz-inkomplex Li[U(2,3-C{sub 6}H{sub 3}CH{sub 2}NMe{sub 2})(2-C{sub 6}H{sub 4}CH{sub 2}NMe{sub 2}){sub 3}]. Einer dichtefunktionaltheoretischen Analyse zufolge ist es kinetisch und nicht thermodynamisch bedingt, dass der Benz-inkomplex im Fall von Uran entsteht, nicht aber im Fall von Thorium.

  16. Influence of deposition parameters and annealing on Cu{sub 2}ZnSnS{sub 4} thin films grown by SILAR

    Energy Technology Data Exchange (ETDEWEB)

    Patel, Kinjal; Shah, Dimple V. [Department of Applied Physics, S.V. National Institute of Technology, Surat 395007 (India); Kheraj, Vipul, E-mail: vipulkheraj@gmail.com [Department of Applied Physics, S.V. National Institute of Technology, Surat 395007 (India); Department of Electrical and Computer Engineering, University of Utah, Salt Lake City, UT 84112 (United States)

    2015-02-15

    Highlights: • Optimisation of Cu{sub 2}ZnSnS{sub 4} (CZTS) thin film deposition using SILAR method. • Study on effects of annealing at different temperature under two different ambients, viz. sulphur and tin sulphide. • Formation of CZTS thin films with good crystalline quality confirmed by XRD and Raman spectra. - Abstract: Cu{sub 2}ZnSnS{sub 4} (CZTS) thin films were deposited on glass substrates using Successive Ionic Layer Adsorption and Reaction (SILAR) technique at the room-temperature. The deposition parameters such as concentration of precursors and number of cycles were optimised for the deposition of uniform CZTS thin films. Effects of annealing at different temperature under two different ambient, viz. sulphur and tin sulphide have also been investigated. The structural and optical properties of the films were studied using X-ray diffraction, scanning electron microscopy, Raman spectroscopy and UV-visible spectra in light with the deposition parameters and annealing conditions. It is observed that a good quality CZTS film can be obtained by SILAR at room temperature followed by annealing at 500 °C in presence of sulphur.

  17. Chemical and electrochemical lithium insertion into ternary transition metal sulfides MMo[sub 2]S[sub 4] (M: V, Cr, Fe)

    Energy Technology Data Exchange (ETDEWEB)

    Maffi, S.; Peraldo Bicelli, L. (Milan Polytechnic (Italy). Dept. of Applied Physical Chemistry CNR, Milan (Italy). Research Centre on Electrode Processes); Barriga, C.; Lavela, P.; Morales, J.; Tirado, J.L. (Cordoba Univ. (Spain). Dept. de Quimica Inorganica e Ingenieria Quimica)

    1992-08-01

    The effects of lithium insertion in MMo[sub 2]S[sub 4] (M: V, Cr, Fe) have been studied by means of chemical and electrochemical insertion methods. The reaction has a topotactic character and a higher degree of lithium insertion was found for the compound FeMo[sub 2]S[sub 4] which has a greater unit cell volume. For this compound the changes in lattice parameters with lithium content are also more pronounced. The voltage composition curves show a smooth voltage decrease with a quasi-plateau located at around 1.3 V. For discharge at lithium content higher than 0.8, the voltage decreases quickly followed by an extended plateau below 1 V, a region where electrolyte decomposition may occur. The X-ray powder diffraction patterns of the electrochemical lithiated compounds show that the original monoclinic structure is maintained up to 0.8 e[sup -] per mole, buth with a significant change in the intensity of the peaks, indicative of an alteration of cation distribution for this degree of insertion. For high lithium content, such disorder promotes the collapse of the structure, resulting in the loss of long-range order of the material. (orig.).

  18. Cu{sub 2}ZnSnS{sub 4} solar cells prepared by sulfurization of sputtered ZnS/Sn/CuS precursors

    Energy Technology Data Exchange (ETDEWEB)

    Li, Zhi-Shan; Wang, Shu-Rong, E-mail: shrw88@aliyun.com; Jiang, Zhi; Yang, Min; Lu, Yi-Lei; Liu, Si-Jia; Zhao, Qi-Chen; Hao, Rui-Ting

    2016-12-01

    Cu{sub 2}ZnSnS{sub 4} (CZTS) thin films were grown on Mo-coated Soda-lime-glass (SLG) substrates by sulfurization of sputtered ZnS/Sn/CuS precursors at different temperatures i.e. 560 °C, 580 °C and 600 °C. The effects of sulfurization temperature on the quality of CZTS thin films and solar cells were investigated. The crystal structure, surface morphology, chemical composition, phase purity and surface roughness of CZTS thin films fabricated at different sulfurization temperatures were characterized by X Ray Diffraction (XRD), scanning electron microscopy (SEM) equipped with an energy dispersive spectrometer (EDS), Raman spectroscopy and atomic force microscope (AFM), respectively. The results show that all CZTS thin films exhibit a polycrystalline kesterite structure and preferred (112) orientation. For the sulfurization temperature of 580 °C, the obtained CZTS thin films are dense and flat with larger grain size. Meanwhile composition studying indicates that the fabricated CZTS with single phase is copper poor and zinc rich. Furthermore, the surface roughness of CZTS film is the lowest. Finally, the CZTS solar cells with the structure of SLG/Mo/CZTS/CdS/i-ZnO/ITO/Al were fabricated and demonstrated the best power conversion efficiency of 3.59% when used sulfurization temperature was 580 °C.

  19. Investigation of the multiphotonic excitation processes of the 4f{sup 2} 5d configuration in LiYF{sub 4}, LiLuF{sub 4} and BaY{sub 2}F{sub 8} crystals doped with trivalent neodymium; Investigacao dos processos de excitacao multifotonica da configuracao 4f{sup 2} 5d nos cristais de LiYF{sub 4}, LiLuF{sub 4} e BaY{sub 2}F{sub 8} dopados com neodimio trivalente

    Energy Technology Data Exchange (ETDEWEB)

    Librantz, Andre Felipe Henriques

    2004-07-01

    Ultraviolet (UV) fluorescence of Nd{sup 3+} ions induced by multistep laser excitation was investigated in Nd-doped LiYF{sub 4} (YLF), LiLuF{sub 4} (LLF) and BaY{sub 2}F{sub 8} (BaYF) crystals using a technique of time-resolved spectroscopy. The observed UV luminescence was due to transitions between the bottom of 4f{sup 2} 5d configuration and the 4f{sup 3} states of Nd{sup 3+} ions. The lower excited state 4f {sup 2}({sup 3}H)5d [{sup 4}K{sub 11/2}] was reached by three stepwise absorptions of photons at 521 nm (green) and 478 nm (blue) of a short pulse laser excitation. The three sequential absorptions at 478 nm constitutes a new multiphoton excitation process of Nd{sup 3+} in these crystals with the following excitation sequence: {sup 4}I{sub 9/2} + hv(480 nm){yields} {sup 2}G(1){sub 9/2} + hv(480 nm){yields} {sup 2}F(2){sub 7/2} + hv(480 nm){yields} 4f {sup 2}({sup 3}H)5d [{sup 4}K{sub 9/2}] (excited state at {approx} 63000 cm{sup -1}). The observed UV emissions from [{sup 4}K{sub 11/2}] state have a lifetime of 35 ns (parity allowed) and are: broadband in contrast to UV emissions from 4f{sup 3} configuration, which are also present in the luminescence investigation but having longer lifetime (8 {mu}s) and structures composed of narrow lines. The excitation spectrum of fast UV luminescence exhibited different structure depending on the excitation geometry ({sigma} or {pi}) with respect to the c-axis of the crystal. It was seen two new emissions from [{sup 4}K{sub 11/2}] and {sup 2}F(2){sub 5/2} states near 528 nm, which modified the branching ratio of the bottom of the 4f{sup 2} 5d configuration ({approx} 55500 cm{sup -1} for the YLF and LLF crystals and {approx}-53700 cm{sup -1} for the BaYF crystal). The equivalent cross-section of three and two excitation process was estimated at 521 nm by solving the rate equations of the system under short laser excitation, which leads us to infer that is possible to have laser action under pulsed laser pumping with

  20. Ammonium and nitrate uptake by the marine macrophytes Hypnea musciformis (Rhodophyta) and Macrocystis pyrifera (phaeophyta)

    Energy Technology Data Exchange (ETDEWEB)

    Haines, K.C. (Univ. of Texas Marine Science Inst., St. Croix, US Virgin Islands); Wheeler, P.A.

    1978-01-01

    NH/sub 4//sup +/ and NO/sub 3//sup -/ uptake were measured by continuous sampling with an autoanalyzer. For Hypnea musciformis (Wulfen) Lamouroux, NO/sub 3//sup -/ uptake followed saturable kinetics (K/sub s/ = 4.9 ..mu..g-at N.l/sup -1/, V/sub max/ = 2.85 ..mu..g-at N-g(wet)/sup -1/.h/sup -1/). The ammonium uptake data fit a truncated hyperbola, i.e., saturation was not reached at the concentrations used, NO/sub 3//sup -/ uptake was reduced one-half in the presence of NH/sub 4//sup +/, but presence of NO/sub 3//sup -/ had no effect on NH/sub 4//sup +/ uptake. Darkness reduced both NO/sub 3//sup -/ and NH/sub 4//sup +/ uptake by one-third to one-half. For Macrocystis pyrifera (L.) C. Agardh. NO/sub 3//sup -/ uptake followed saturable kinetics; K/sub s/ = 13.1 ..mu..g-at N.l/sup -1/, V/sub max/ = 3.05 ..mu..g-at N.g(wet)/sup -1/.h/sup -1/. NH/sub 4//sup +/ uptake showed saturable kinetics at concentrations below 22 ..mu..g-at N.l/sup -1/(K/sub s/ = 5.3 ..mu..g-at N.l/sup -1/, V/sub max/ = 2.38 ..mu..g-at N g(wet)/sup -1/.h/sup -1/); at higher concentrations uptake increased linearly with concentration. NO/sub 3//sup -/ and NH/sub 4//sup +/ were taken up simultaneously; presence of one form did not affect uptake of the other.