DFT investigation of NH_3, PH_3, and AsH_3 adsorptions on Sc-, Ti-, V-, and Cr-doped single-walled carbon nanotubes

International Nuclear Information System (INIS)

Buasaeng, Prayut; Rakrai, Wandee; Wanno, Banchob; Tabtimsai, Chanukorn

2017-01-01

Highlights: • Transition metal-doped single wall carbon nanotubes and their adsorption with NH_3, PH_3 and AsH_3 molecules were investigated using a DFT method. • Adsorptions of NH_3, PH_3 and AsH_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_3), phosphine (PH_3), and arsine (AsH_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_3, PH_3, and AsH_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_3 > PH_3 > AsH_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.

Enhancement of Dielectric Breakdown Strength and Energy Conversion Efficiency of Niobate Glass-Ceramics by Sc2O3 Doping

Science.gov (United States)

Xiao, Shi; Xiu, Shaomei; Yang, Ke; Shen, Bo; Zhai, Jiwei

2018-01-01

Niobate glass-ceramics K2O-SrO-Nb2O5-B2O3-Al2O3-SiO2 (KSN-BAS) doped with different amounts of Sc2O3 have been prepared through a melt quenching/controlled crystallization method, and the influence of the Sc2O3 content on their phase composition, microstructure, dielectric performance, and charge-discharge properties investigated. X-ray powder diffraction results showed that the peak positions of the KSr2Nb5O15 phase shifted to higher angle and the glass-ceramic microstructures were significantly improved by Sc2O3 addition. Based on these results, 0.5 mol.% Sc2O3 doping was found to achieve remarkable enhancement in energy storage density, which reached 9.63 ± 0.39 J/cm3 at dielectric breakdown strength of 1450.38 ± 29.01 kV/cm with high conversion efficiency of ˜ 92.1%. For pulsed power applications, discharge speed of 17 ns and power density of 0.48 MW/cm3 were obtained in the glass-ceramic with 0.5 mol.% Sc2O3. These results could provide a new design strategy for high-performance dielectric capacitors.

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.

Hydrogen storage capacity of lithium-doped KOH activated carbons

International Nuclear Information System (INIS)

Minoda, Ai; Oshima, Shinji; Iki, Hideshi; Akiba, Etsuo

2014-01-01

Highlights: • The hydrogen adsorption of lithium-doped KOH activated carbons has been studied. • Lithium doping improves their hydrogen adsorption affinity. • Lithium doping is more effective for materials with micropores of 0.8 nm or smaller. • Lithium reagent can alter the pore structure, depending on the raw material. • Optimizing the pore size and functional group is needed for better hydrogen uptake. - Abstract: The authors have studied the hydrogen adsorption performance of several types of lithium-doped KOH activated carbons. In the case of activated cokes, lithium doping improves their hydrogen adsorption affinity from 5.02 kg/m 3 to 5.86 kg/m 3 at 303 K. Hydrogen adsorption density increases by around 17% after lithium doping, likely due to the fact that lithium doping is more effective for materials with micropores of 0.8 nm or smaller. The effects of lithium on hydrogen storage capacity vary depending on the raw material, because the lithium reagent can react with the material and alter the pore structure, indicating that lithium doping has the effect of plugging or filling the micropores and changing the structures of functional groups, resulting in the formation of mesopores. Despite an observed decrease in hydrogen uptake, lithium doping was found to improve hydrogen adsorption affinity. Lithium doping increases hydrogen uptake by optimizing the pore size and functional group composition

Multi-component Ce doped (Gd,Y,La,Lu)3(AlGaSc)5O12 garnets – A new story in the development of scintillating single crystalline film screens

International Nuclear Information System (INIS)

Zorenko, Yu.; Gorbenko, V.; Savchyn, V.; Zorenko, T.; Fedorov, A.; Wrzesinski, H.; Vasylkiv, Ya.

2013-01-01

The paper is dedicated to development of the scintillators based on single crystalline films of Ce doped (GdLaYLu) 3 (AlGaSc) 5 O 12 multi-component garnets onto Gd 3 Ga 5 O 12 substrates using the liquid phase epitaxy method. -- Highlights: •Growth of Ce doped (GdYLaLu) 3 (AlGaSc) 5 O 12 garnets films by LPE method. •Luminescent and scintillation properties of Ce doped (GdYLaLu) 3 (AlGaSc) 5 O 12 films. •Influence of Pb 2+ flux related impurity on the light yield of Ce 3+ emission

Hydrogen storage properties of the Zintl phase alloy SrAl{sub 2} doped with TiF{sub 3}

Energy Technology Data Exchange (ETDEWEB)

Zhu Yunfeng, E-mail: yfzhu@njut.edu.c [College of Materials Science and Engineering, Nanjing University of Technology, 5 Xinmofan Road, Nanjing 210009 (China); Zhang Wei; Liu Zhibing; Li Liquan [College of Materials Science and Engineering, Nanjing University of Technology, 5 Xinmofan Road, Nanjing 210009 (China)

2010-03-04

In this paper, the structural and hydrogenation characteristics of TiF{sub 3}-doped Zintl phase alloy SrAl{sub 2} were studied by X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS) and hydrogenation measurements. The results show that the hydrogenation kinetics of the Zintl phase alloy SrAl{sub 2} is improved greatly after doping with TiF{sub 3}. By adjusting the doping amount and ball milling time, the optimal doping conditions were obtained. The catalytic mechanism of TiF{sub 3} for the hydrogenation of SrAl{sub 2} was also investigated. SrAl{sub 2} does not react with TiF{sub 3} during the ball milling process. However, it reacts with TiF{sub 3} to form SrAl{sub 2}H{sub 2}, SrF{sub 2}, SrAl{sub 4} and Ti during the hydrogenation process, among which Ti plays an important role in the hydrogenation kinetics of SrAl{sub 2}.

Synthesis, microstructural characterization and optical properties of undoped, V and Sc doped ZnO thin films

International Nuclear Information System (INIS)

Amezaga-Madrid, P.; Antunez-Flores, W.; Ledezma-Sillas, J.E.; Murillo-Ramirez, J.G.; Solis-Canto, O.; Vega-Becerra, O.E.; Martinez-Sanchez, R.; Miki-Yoshida, M.

2011-01-01

Research highlights: → Undoped, V and Sc doped ZnO thin films by Aerosol Assisted Chemical Vapour Deposition. → Optimum substrate temperatures of 673 K and 623 K for Sc and V doped films. → Around one third of the dopants in solution were deposited into the films. → Crystallite and grain size decreased with the increase of dopant concentration. → Optical band gap increased from 3.29 to 3.32 eV for undoped to 7 Sc/Zn at. %. - Abstract: Many semiconductor oxides (ZnO, TiO 2 , SnO 2 ) when doped with a low percentage of non-magnetic (V, Sc) or magnetic 3d (Co, Mn, Ni, Fe) cation behave ferromagnetically. They have attracted a great deal of interest due to the integration of semiconducting and magnetic properties in a material. ZnO is one of the most promising materials to carry out these tasks in view of the fact that it is optically transparent and has n or p type conductivity. Here, we report the synthesis, microstructural characterization and optical properties of undoped, V and Sc doped zinc oxide thin films. ZnO based thin films with additions of V and Sc were deposited by the Aerosol Assisted Chemical Vapour Deposition method. V and Sc were incorporated separately in the precursor solution. The films were uniform, transparent and non-light scattering. The microstructure of the films was characterized by Grazing Incidence X-ray Diffraction, Scanning Electron Microscopy, and Scanning Probe Microscopy. Average grain size and surface rms roughness were estimated by the measurement of Atomic Force Microscopy. The microstructure of doped ZnO thin films depended on the type and amount of dopant material incorporated. The optical properties were determined from specular reflectance and transmittance spectra. Results were analyzed to determine the optical constant and band gap of the films. An increase in the optical band gap with the content of Sc dopant was obtained.

New Ce{sup 3+} doped Ca{sub 2}YMgScSi{sub 3}O{sub 12} garnet ceramic phosphor for white LED converters

Energy Technology Data Exchange (ETDEWEB)

Khaidukov, N. [Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Moscow (Russian Federation); Zorenko, Yu.; Zorenko, T.; Iskaliyeva, A.; Paprocki, K. [Institute of Physics, Kazimierz Wielki University Bydgoszcz (Poland); Zhydachevskii, Y.; Suchocki, A. [Institute of Physics, Polish Academy of Sciences, Warsaw (Poland); Deun, R. van [L3 - Luminescent Lanthanide Lab, Department of Inorganic and Physical Chemistry, Ghent University (Belgium); Batentschuk, M. [Department of Materials Science and Engineering VI, Institute of Materials for Energy and Electronic Technology (i-IMEET), University of Erlangen-Nuremberg, Erlangen (Germany)

2017-05-15

The results on crystallization and investigation of the luminescent properties of a new prospective ceramic phosphor based on the Ce{sup 3+} doped Ca{sub 2}YMgScSi{sub 3}O{sub 12} silicate garnet are presented for the first time in this work. The luminescent properties of Ca{sub 2}YMgScSi{sub 3}O{sub 12}:Ce were compared with the properties of the reference Ca{sub 3}Sc{sub 2}Si{sub 3}O{sub 12}:Ce ceramic sample. Without any doubt, the results of this research can be suitable for the development of a new generation of white converters based on the Ca{sup 2+}-Si{sup 4+} garnet compounds. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Paracyclophane functionalized with Sc and Li for hydrogen storage

Science.gov (United States)

Sathe, Rohit Y.; Dhilip Kumar, T. J.

2018-01-01

Li and Sc metals functionalized on the delocalized π -electrons of benzene rings in [2,2]paracyclophane structure are studied for hydrogen storage efficiency by using the M06 DFT functional with 6-311G(d,p) basis set. It is found that Sc and Li functionalized [2,2]paracyclophane complexes can hold up to 10 H2 molecules and 8 H2 molecules by Kubas-Niu-Jena interaction and charge polarization mechanism with hydrogen weight percentage of 11.4 and 13.5, respectively. Molecular dynamics simulation at various temperatures showed appreciable thermal stability while the chemical potential calculation at room temperature reveals that Sc functionalized [2,2]paracyclophane system will be a promising hydrogen storage material.

Sc-Decorated WS_2 Nanoribbons as Hydrogen Storage Media

International Nuclear Information System (INIS)

Xu Bin; Wang Yu-Sheng; Zhang Jing; Song Na-Hong; Li Meng; Yi Lin

2016-01-01

The hydrogen storage behavior of Sc-decorated WS_2 monolayer and WS_2 nanoribbons is systematically studied by using first principles calculations based on the density functional theory. The present results indicate that an Sc-decorated WS_2 monolayer is not suitable for storing hydrogen due to the weak interaction between the monolayer WS_2 sheet and the Sc atoms. It is found that both the hybridization mechanism and the Coulomb attraction make the Sc atoms stably adsorb on the edges of WS_2 nanoribbons without clustering. The 2Sc/WS_2 NRs system can adsorb at most eight H_2 molecules with average adsorption energy of 0.20 eV/H_2. The results show that the desorption of H_2 is possible by lowering the pressure or by increasing the temperature. (paper)

Superior hydrogen storage kinetics of MgH2 nanoparticles doped with TiF3

International Nuclear Information System (INIS)

Xie, L.; Liu, Y.; Wang, Y.T.; Zheng, J.; Li, X.G.

2007-01-01

MgH 2 nanoparticles were obtained by hydriding ultrafine magnesium particles which were prepared by hydrogen plasma-metal reaction. The X-ray diffraction (XRD) and transmission electron microscopy (TEM) results show that the obtained sample is almost pure MgH 2 phase, without residual magnesium and with an average particle size of ∼300 nm. Milled with 5 wt.% TiF 3 as a doping precursor in a hydrogen atmosphere, the sample desorbed 4.5 wt.% hydrogen in 6 min under an initial hydrogen pressure of ∼0.001 bar at 573 K and absorbed 4.2 wt.% hydrogen in 1 min under ∼20 bar hydrogen at room temperature. Compared with MgH 2 micrometer particles doped with 5 wt.% TiF 3 under the same conditions as the MgH 2 nanoparticles, it is suggested that decrease of particle size is beneficial for enhancing absorption capacity at low temperatures, but has no effect on desorption. In addition, the catalyst was mainly responsible for improving the sorption kinetics and its catalytic mechanism is discussed

A DFT study of the effects of Sc doping on electronic and optical properties of CdS nanoparticles

Directory of Open Access Journals (Sweden)

Ur Rehman Shafiq

2015-12-01

Full Text Available In the present work a systematic study was carried out to understand the influence of Sc doping on electronic and optical properties of CdS nanoparticles. The geometry optimization and symmetry computation for CdS and Sc doped CdS nanoparticles using Density Functional Theory (DFT on B3LYP level with the QZ4P for Cd and DZ2P for sulphur and Sc were performed by Amsterdam Density Functional (ADF. The results show that HOMO-LUMO gap as well as electronic and optical properties of CdS clusters vary with Sc doping. The HOMO-LUMO gap is affected by the dopant and its value decreases to 0.6 eV. Through considering the numerical integration scheme in the ADF package, we investigated different vibrational modes and our calculated Raman and IR spectra are consistent with the reported result. The calculated IR and Raman peaks of CdS and Sc doped CdS clusters were in the range of 100 to 289 cm−1, 60 cm−1 to 350 cm−1 and 99 cm−1 to 282 cm−1, 60 cm−1 to 350 cm−1, respectively, which was also confirmed by experiment as well as a blue shift occurrence. Subsequently, for deeper research of pure and doped CdS clusters, their absorption spectra were calculated using time-dependent DFT method.

Ferromagnetism carried by highly delocalized hybrid states in Sc-doped ZnO thin films

KAUST Repository

Benali Kanoun, Mohammed

2012-05-29

We present first-principles results for Sc-doped ZnOthin films. Neighboring Sc atoms in the surface and/or subsurface layers are found to be coupled ferromagnetically, where only two of the possible configurations induce spin polarization. In the first configuration, the polarization is carried by the Sc d states as expected for transition metaldoping. However, there is a second configuration which is energetically favorable. It is governed by polarized hybrid states of the Zns, O p, and Sc d orbitals. Such highly delocalized states can be an important ingredient for understanding the magnetism of dopedZnOthin films.

Sc-Decorated Porous Graphene for High-Capacity Hydrogen Storage: First-Principles Calculations.

Science.gov (United States)

Chen, Yuhong; Wang, Jing; Yuan, Lihua; Zhang, Meiling; Zhang, Cairong

2017-08-02

The generalized gradient approximation (GGA) function based on density functional theory is adopted to investigate the optimized geometrical structure, electron structure and hydrogen storage performance of Sc modified porous graphene (PG). It is found that the carbon ring center is the most stable adsorbed position for a single Sc atom on PG, and the maximum number of adsorbed H₂ molecules is four with the average adsorption energy of -0.429 eV/H₂. By adding a second Sc atom on the other side of the system, the hydrogen storage capacity of the system can be improved effectively. Two Sc atoms located on opposite sides of the PG carbon ring center hole is the most suitable hydrogen storage structure, and the hydrogen storage capacity reach a maximum 9.09 wt % at the average adsorption energy of -0.296 eV/H₂. The adsorption of H₂ molecules in the PG system is mainly attributed to orbital hybridization among H, Sc, and C atoms, and Coulomb attraction between negatively charged H₂ molecules and positively charged Sc atoms.

Lanthanide-doped NaScF4 nanoprobes: crystal structure, optical spectroscopy and biodetection.

Science.gov (United States)

Ai, Yu; Tu, Datao; Zheng, Wei; Liu, Yongsheng; Kong, Jintao; Hu, Ping; Chen, Zhuo; Huang, Mingdong; Chen, Xueyuan

2013-07-21

Trivalent lanthanide ions (Ln(3+))-doped inorganic nanoparticles (NPs) as potential luminescent bioprobes have been attracting tremendous interest because of their unique upconversion (UC) and downconversion (DC) luminescence properties. NaScF4, as an important host material, has been rarely reported and its crystal structure remains unclear. Herein, based on the single crystal X-ray diffraction, the space group of NaScF4 crystals was determined to be P31 containing multiple sites of Sc(3+) with crystallographic site symmetry of C1, which was verified by high-resolution photoluminescence spectroscopy of Eu(3+) at low temperature (10 K). Furthermore, monodisperse and size-controllable NaScF4:Ln(3+) NPs were synthesized via a facile thermal decomposition method. The biotinylated NaScF4:Er(3+)/Yb(3+) NPs were demonstrated for their applications as a heterogeneous UC luminescence bioprobe to detect avidin with a detection limit of 180 pM. After bioconjugation with amino-terminal fragment (ATF) of urokinase plasminogen activator (uPA), NaScF4:Ln(3+) NPs also exhibited specific recognition of cancer cells overexpressed with uPA receptor (uPAR, an important marker of tumor biology and metastasis), showing great potentials in tumor-targeted bioimaging.

Sc-Decorated Porous Graphene for High-Capacity Hydrogen Storage: First-Principles Calculations

Directory of Open Access Journals (Sweden)

Yuhong Chen

2017-08-01

Full Text Available The generalized gradient approximation (GGA function based on density functional theory is adopted to investigate the optimized geometrical structure, electron structure and hydrogen storage performance of Sc modified porous graphene (PG. It is found that the carbon ring center is the most stable adsorbed position for a single Sc atom on PG, and the maximum number of adsorbed H2 molecules is four with the average adsorption energy of −0.429 eV/H2. By adding a second Sc atom on the other side of the system, the hydrogen storage capacity of the system can be improved effectively. Two Sc atoms located on opposite sides of the PG carbon ring center hole is the most suitable hydrogen storage structure, and the hydrogen storage capacity reach a maximum 9.09 wt % at the average adsorption energy of −0.296 eV/H2. The adsorption of H2 molecules in the PG system is mainly attributed to orbital hybridization among H, Sc, and C atoms, and Coulomb attraction between negatively charged H2 molecules and positively charged Sc atoms.

Magnetic engineering in InSe/black-phosphorus heterostructure by transition-metal-atom Sc-Zn doping in the van der Waals gap

Science.gov (United States)

Ding, Yi-min; Shi, Jun-jie; Zhang, Min; Zhu, Yao-hui; Wu, Meng; Wang, Hui; Cen, Yu-lang; Guo, Wen-hui; Pan, Shu-hang

2018-07-01

Within the framework of the spin-polarized density-functional theory, we have studied the electronic and magnetic properties of InSe/black-phosphorus (BP) heterostructure doped with 3d transition-metal (TM) atoms from Sc to Zn. The calculated binding energies show that TM-atom doping in the van der Waals (vdW) gap of InSe/BP heterostructure is energetically favorable. Our results indicate that magnetic moments are induced in the Sc-, Ti-, V-, Cr-, Mn- and Co-doped InSe/BP heterostructures due to the existence of non-bonding 3d electrons. The Ni-, Cu- and Zn-doped InSe/BP heterostructures still show nonmagnetic semiconductor characteristics. Furthermore, in the Fe-doped InSe/BP heterostructure, the half-metal property is found and a high spin polarization of 100% at the Fermi level is achieved. The Cr-doped InSe/BP has the largest magnetic moment of 4.9 μB. The Sc-, Ti-, V-, Cr- and Mn-doped InSe/BP heterostructures exhibit antiferromagnetic ground state. Moreover, the Fe- and Co-doped systems display a weak ferromagnetic and paramagnetic coupling, respectively. Our studies demonstrate that the TM doping in the vdW gap of InSe/BP heterostructure is an effective way to modify its electronic and magnetic properties.

Passive mode locking of 2.09 microm Cr,Tm,Ho:Y3Sc2Al3O12 laser using PbS quantum-dot-doped glass.

Science.gov (United States)

Denisov, Igor A; Skoptsov, Nikolai A; Gaponenko, Maxim S; Malyarevich, Alexander M; Yumashev, Konstantin V; Lipovskii, Andrei A

2009-11-01

Passive Q-switched mode locking of a 2.09 microm flashlamp-pumped Cr(3+),Tm(3+),Ho(3+):Y(3)Sc(2)Al(3)O(12) laser by use of a phosphate glass doped with PbS quantum dots of 5 nm in radius was demonstrated. Mode-locked pulses of 290 ps in duration and up to 0.5 mJ in energy were registered.

Role of bromine doping on the photovoltaic properties and microstructures of CH3NH3PbI3 perovskite solar cells

International Nuclear Information System (INIS)

Suzuki, Atsushi; Okada, Hiroshi; Oku, Takeo

2016-01-01

Organic-inorganic hybrid heterojunction solar cells containing CH 3 NH 3 PbI 3 perovskite compound were fabricated using mesoporous TiO 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 3 NH 3 PbI 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 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 oc , J sc and η. Energy diagram and photovoltaic mechanism of the perovskite solar cells varied with halogen doping was discussed by experimental results

Hydrogen Doping into MoO3 Supports toward Modulated Metal-Support Interactions and Efficient Furfural Hydrogenation on Iridium Nanocatalysts.

Science.gov (United States)

Xie, Lifang; Chen, Ting; Chan, Hang Cheong; Shu, Yijin; Gao, Qingsheng

2018-03-16

As promising supports, reducible metal oxides afford strong metal-support interactions to achieve efficient catalysis, which relies on their band states and surface stoichiometry. In this study, in situ and controlled hydrogen doping (H doping) by means of H 2 spillover was employed to engineer the metal-support interactions in hydrogenated MoO x -supported Ir (Ir/H-MoO x ) catalysts and thus promote furfural hydrogenation to furfuryl alcohol. By easily varying the reduction temperature, the resulting H doping in a controlled manner tailors low-valence Mo species (Mo 5+ and Mo 4+ ) on H-MoO x supports, thereby promoting charge redistribution on Ir and H-MoO x interfaces. This further leads to clear differences in H 2 chemisorption on Ir, which illustrates its potential for catalytic hydrogenation. As expected, the optimal Ir/H-MoO x with controlled H doping afforded high activity (turnover frequency: 4.62 min -1 ) and selectivity (>99 %) in furfural hydrogenation under mild conditions (T=30 °C, PH2 =2 MPa), which means it performs among the best of current catalysts. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Superior hydrogen storage kinetics of MgH{sub 2} nanoparticles doped with TiF{sub 3}

Energy Technology Data Exchange (ETDEWEB)

Xie, L. [Beijing National Laboratory for Molecular Sciences (BNLMS), State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871 (China); Liu, Y. [Beijing National Laboratory for Molecular Sciences (BNLMS), State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871 (China); Wang, Y.T. [Beijing National Laboratory for Molecular Sciences (BNLMS), State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871 (China); Zheng, J. [Beijing National Laboratory for Molecular Sciences (BNLMS), State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871 (China); Li, X.G. [Beijing National Laboratory for Molecular Sciences (BNLMS), State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871 (China) and College of Engineering, Peking University, Beijing 100871 (China)]. E-mail: xgli@pku.edu.cn

2007-08-15

MgH{sub 2} nanoparticles were obtained by hydriding ultrafine magnesium particles which were prepared by hydrogen plasma-metal reaction. The X-ray diffraction (XRD) and transmission electron microscopy (TEM) results show that the obtained sample is almost pure MgH{sub 2} phase, without residual magnesium and with an average particle size of {approx}300 nm. Milled with 5 wt.% TiF{sub 3} as a doping precursor in a hydrogen atmosphere, the sample desorbed 4.5 wt.% hydrogen in 6 min under an initial hydrogen pressure of {approx}0.001 bar at 573 K and absorbed 4.2 wt.% hydrogen in 1 min under {approx}20 bar hydrogen at room temperature. Compared with MgH{sub 2} micrometer particles doped with 5 wt.% TiF{sub 3} under the same conditions as the MgH{sub 2} nanoparticles, it is suggested that decrease of particle size is beneficial for enhancing absorption capacity at low temperatures, but has no effect on desorption. In addition, the catalyst was mainly responsible for improving the sorption kinetics and its catalytic mechanism is discussed.

Formation and nitrile hydrogenation performance of Ru nanoparticles on a K-doped Al2O3 surface.

Science.gov (United States)

Muratsugu, Satoshi; Kityakarn, Sutasinee; Wang, Fei; Ishiguro, Nozomu; Kamachi, Takashi; Yoshizawa, Kazunari; Sekizawa, Oki; Uruga, Tomoya; Tada, Mizuki

2015-10-14

Decarbonylation-promoted Ru nanoparticle formation from Ru3(CO)12 on a basic K-doped Al2O3 surface was investigated by in situ FT-IR and in situ XAFS. Supported Ru3(CO)12 clusters on K-doped Al2O3 were converted stepwise to Ru nanoparticles, which catalyzed the selective hydrogenation of nitriles to the corresponding primary amines via initial decarbonylation, the nucleation of the Ru cluster core, and the growth of metallic Ru nanoparticles on the surface. As a result, small Ru nanoparticles, with an average diameter of less than 2 nm, were formed on the support and acted as efficient catalysts for nitrile hydrogenation at 343 K under hydrogen at atmospheric pressure. The structure and catalytic performance of Ru catalysts depended strongly on the type of oxide support, and the K-doped Al2O3 support acted as a good oxide for the selective nitrile hydrogenation without basic additives like ammonia. The activation of nitriles on the modelled Ru catalyst was also investigated by DFT calculations, and the adsorption structure of a nitrene-like intermediate, which was favourable for high primary amine selectivity, was the most stable structure on Ru compared with other intermediate structures.

Doped Sc2C(OH)2 MXene: new type s-pd band inversion topological insulator.

Science.gov (United States)

Balcı, Erdem; Akkuş, Ünal Özden; Berber, Savas

2018-04-18

The electronic structures of Si and Ge substitutionally doped Sc 2 C(OH) 2 MXene monolayers are investigated in density functional theory. The doped systems exhibit band inversion, and are found to be topological invariants in Z 2 theory. The inclusion of spin orbit coupling results in band gap openings. Our results point out that the Si and Ge doped Sc 2 C(OH) 2 MXene monolayers are topological insulators. The band inversion is observed to have a new mechanism that involves s and pd states.

Doped Sc2C(OH)2 MXene: new type s-pd band inversion topological insulator

Science.gov (United States)

Balcı, Erdem; Özden Akkuş, Ünal; Berber, Savas

2018-04-01

The electronic structures of Si and Ge substitutionally doped Sc2C(OH)2 MXene monolayers are investigated in density functional theory. The doped systems exhibit band inversion, and are found to be topological invariants in Z 2 theory. The inclusion of spin orbit coupling results in band gap openings. Our results point out that the Si and Ge doped Sc2C(OH)2 MXene monolayers are topological insulators. The band inversion is observed to have a new mechanism that involves s and pd states.

Hydrogen Solubility in Pr-doped and Un-doped YSZ for One Chamber Fuel Cell

DEFF Research Database (Denmark)

Bay, Lasse; Horita, T.; Sakai, N.

1998-01-01

SIMS analysis. Doping of Pr in the YSZ resulted in a higher intensity of the D ion, which indicated that hydrogen solubility was raised by the doping. The solubility of hydrogen in the electrolyte may affect the performance of one chamber fuel cells. (C) 1998 Elsevier Science B.V. All rights reserved.......Yttria-stabilised zirconia electrolytes (YSZ and Pr-doped YSZ) and yttria-doped strontium cerate (SYC) were tested in a one chamber fuel cell fed with a mixture of methane and air at 1223 K. The obtained performances were 4 mW cm(-2), 3 mW cm(-2), 2.5 mW cm(-2), and 0.15 mW cm(-2) for SYC, 1.8 mol...

Potassium doped MWCNTs for hydrogen storage enhancement

International Nuclear Information System (INIS)

Adabi Qomi, S.; Gashtasebi, M.; Khoshnevisan, B.

2012-01-01

Here we have used potassium doped MWCNTs for enhancement of hydrogen storage process. XRD and SEM images have confirmed the doping of potassium. For studying the storage process a hydrogenic battery set up has been used. In the battery the working electrode has been made of the silver foam deposited by the doped MWCNTs electrophoretically.

Ferromagnetism carried by highly delocalized hybrid states in Sc-doped ZnO thin films

KAUST Repository

Benali Kanoun, Mohammed; Goumri-Said, Souraya; Manchon, Aurelien; Schwingenschlö gl, Udo

2012-01-01

We present first-principles results for Sc-doped ZnOthin films. Neighboring Sc atoms in the surface and/or subsurface layers are found to be coupled ferromagnetically, where only two of the possible configurations induce spin polarization

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.

Defect studies of ZnO single crystals electrochemically doped with hydrogen

Science.gov (United States)

Čížek, J.; Žaludová, N.; Vlach, M.; Daniš, S.; Kuriplach, J.; Procházka, I.; Brauer, G.; Anwand, W.; Grambole, D.; Skorupa, W.; Gemma, R.; Kirchheim, R.; Pundt, A.

2008-03-01

Various defect studies of hydrothermally grown (0001) oriented ZnO crystals electrochemically doped with hydrogen are presented. The hydrogen content in the crystals is determined by nuclear reaction analysis and it is found that already 0.3at.% H exists in chemically bound form in the virgin ZnO crystals. A single positron lifetime of 182ps is detected in the virgin crystals and attributed to saturated positron trapping at Zn vacancies surrounded by hydrogen atoms. It is demonstrated that a very high amount of hydrogen (up to ˜30at.%) can be introduced into the crystals by electrochemical doping. More than half of this amount is chemically bound, i.e., incorporated into the ZnO crystal lattice. This drastic increase of the hydrogen concentration is of marginal impact on the measured positron lifetime, whereas a contribution of positrons annihilated by electrons belonging to O-H bonds formed in the hydrogen doped crystal is found in coincidence Doppler broadening spectra. The formation of hexagonal shape pyramids on the surface of the hydrogen doped crystals by optical microscopy is observed and discussed.

A DFT investigation on group 8B transition metal-doped silicon carbide nanotubes for hydrogen storage application

Science.gov (United States)

Tabtimsai, Chanukorn; Ruangpornvisuti, Vithaya; Tontapha, Sarawut; Wanno, Banchob

2018-05-01

The binding of group 8B transition metal (TMs) on silicon carbide nanotubes (SiCNT) hydrogenated edges and the adsorption of hydrogen molecule on the pristine and TM-doped SiCNTs were investigated using the density functional theory method. The B3LYP/LanL2DZ method was employed in all calculations for the considered structural, adsorption, and electronic properties. The Os atom doping on the SiCNT is found to be the strongest binding. The hydrogen molecule displays a weak interaction with pristine SiCNT, whereas it has a strong interaction with TM-doped SiCNTs in which the Os-doped SiCNT shows the strongest interaction with the hydrogen molecule. The improvement in the adsorption abilities of hydrogen molecule onto TM-doped SiCNTs is due to the protruding structure and the induced charge transfer between TM-doped SiCNT and hydrogen molecule. These observations point out that TM-doped SiCNTs are highly sensitive toward hydrogen molecule. Moreover, the adsorptions of 2-5 hydrogen molecules on TM-doped SiCNT were also investigated. The maximum storage number of hydrogen molecules adsorbed on the first layer of TM-doped SiCNTs is 3 hydrogen molecules. Therefore, TM-doped SiCNTs are suitable to be sensing and storage materials for hydrogen gas.

A first-principles study of structure, orbital interactions and atomic oxygen and OH adsorption on Mo-, Sc- and Y-doped nickel bimetallic clusters

International Nuclear Information System (INIS)

Das, Nishith Kumar; Shoji, Tetsuo

2013-01-01

Highlights: •Mo-doped nickel clusters are energetically more stable than the Sc and Y-doped clusters (n ⩾ 10). •Mo atom exhibits center at the cluster rather than edge, while Sc and Y atom sit at the edge. •The metallic s, d orbitals are mainly dominated on the stability of nanoclusters. •The oxygen and OH adsorption energy of Mo-doped cluster are higher than those of other nanoclusters. •2p Orbitals are strongly bonds with Mo 4d, and a weakly interacts with Ni 3d, 4s and Mo 5s orbitals. -- Abstract: Density functional theory (DFT) has been used to study the stability, orbitals interactions and oxygen and hydroxyl chemisorption properties of Ni n M (1 ⩽ n ⩽ 12) clusters. A single atom doped-nickel clusters increase the stability, and icosahedral Ni 12 Mo cluster is the most stable structure. Molybdenum atom prefers to exhibit center at the cluster (n ⩾ 10) rather than edge, while Sc and Y atom remain at the edge. The Ni–Mo bond lengths are smaller than the Ni–Sc and Ni–Y. The pDOS results show that the d–d orbitals interactions are mainly dominating on the stability of clusters, while p orbitals have a small effect on the stability. The Mo-doped nanoclusters have the highest oxygen and OH chemisorption energy, and the most favorable adsorption site is on the top Mo site. The larger cluster distortion is found for the Sc- and Y-doped structures compared to other clusters. The oxygen 2p orbitals are strongly hybridizing with the Mo 4d orbitals (n < 9) and a little interaction between oxygen 2p and Ni 3d, 4s and Mo 5s orbitals. The Mo-doped clusters are significantly increased the chemisorption energies that might improve the passive film adherence of nanoalloys

Temperature dependent selective detection of hydrogen and acetone using Pd doped WO3/reduced graphene oxide nanocomposite

Science.gov (United States)

Kaur, Jasmeet; Anand, Kanica; Kohli, Nipin; Kaur, Amanpreet; Singh, Ravi Chand

2018-06-01

Reduced graphene oxide (RGO) and Pd doped WO3 nanocomposites were fabricated by employing electrostatic interactions between poly (diallyldimethylammonium chloride) (PDDA) modified Pd doped WO3 nanostructures and graphite oxide (GO) and studied for their gas sensing application. XRD, Raman, FTIR, FESEM-EDX, TEM, TGA, XPS and Photoluminescence techniques were used for characterization of as-synthesized samples. Gas sensing studies revealed that the sensor with optimized doping of 1.5 mol% Pd and 1 wt% GO shows temperature dependent selectivity towards hydrogen and acetone. The role of WO3, Pd and RGO has been discussed in detail for enhanced sensing performance.

Stability aspects of hydrogen-doped indium oxide

OpenAIRE

Jost, Gabrielle; Hamri, Alexander Nordin; Köhler, Florian; Hüpkes, Jürgen

2015-01-01

Transparent conductive oxides play an important role as contact layers in various opto-electronic devices such as solar cells or LEDs. Whilst crystalline materials e.g. zinc oxide (ZnO), tin oxide (Sn2O3) or tin doped indium oxide (ITO) have already been vastly investigated and applied [1] hydrogen doped indium oxide (In2O3:H) entered the scene a while ago as a new material with a superior trade-off between electrical and optical performance. In2O3:H is commonly deposited at room temperature...

Hydrogen adsorption in doped porous carbons

International Nuclear Information System (INIS)

L Balan; L Duclaux; S Los

2005-01-01

Full text of publication follows: Hydrogen is a clean fuel that will be used in automotive transport when the problem of storage will be solved. The difficulties of H 2 storage (available space, security and performance, etc...) require a material that can store 5 weight % of hydrogen. Research is focused on new materials that can assume the constraints imposed by the automotive applications. Among these materials, the nano-structured carbons (nano-fibers and single walled carbon nano-tubes) were claimed to be promising by numerous authors [1-3]. The more promising carbon materials for hydrogen adsorption are those having micropores (i. e. single walled carbon nano-tubes and activated carbon), for which the energy of sorption of hydrogen molecules is theoretically higher [7-8]. Presently, the best performance of hydrogen adsorption was found in super-activated microporous carbons sorbing 5 weight % at 77 K, and almost 0.5 % at room temperature and 6 MPa [9]. Up to now, the performance of these materials can still be improved as the known mechanism of sorption in these carbon materials: physi-sorption controlled by Van der Waals attractive forces through London interaction is efficient at cryogenic temperatures (77 K) where the interaction between adsorbent and adsorbate becomes stronger. One way to improve the attractive interaction between adsorbent and molecule is to increase the forces due to the interaction of electrical field and induced dipole of the molecule. This can be theoretically tailored in carbon materials through the electron charge transfer by electron donors who can provide an increase in the electrical field at the surface of the adsorbent. Then, the doping of carbon substrates, appearing to be a promising method to increase the energy of adsorption has been proposed in recent papers as a solution to obtain good hydrogen adsorption properties at appropriate temperatures close to room temperatures [10-12]. Thus, we have studied the adsorption

Hydrogen adsorption in doped porous carbons

International Nuclear Information System (INIS)

Balan, L.; Duchaux, L.; Los, S.

2005-01-01

Full text of publication follows: Hydrogen is a clean fuel that will be used in automotive transport when the problem of storage will be solved. The difficulties of H 2 storage (available space, security and performance, etc...) require a material that can store 5 weight % of hydrogen. Research is focused on new materials that can assume the constraints imposed by the automotive applications. Among these materials, the nano-structured carbons (nano-fibers and single walled carbon nano-tubes) were claimed to be promising by numerous authors [1-3]. The more promising carbon materials for hydrogen adsorption are those having micropores (i. e. single walled carbon nano-tubes and activated carbon), for which the energy of sorption of hydrogen molecules is theoretically higher [7- 8]. Presently, the best performance of hydrogen adsorption was found in super-activated micro-porous carbons sorbing 5 weight % at 77 K, and almost 0.5 % at room temperature and 6 MPa [9]. Up to now, the performance of these materials can still be improved as the known mechanism of sorption in these carbon materials: physisorption controlled by Van der Waals attractive forces through London interaction is efficient at cryogenic temperatures (77 K) where the interaction between adsorbent and adsorbate becomes stronger. One way to improve the attractive interaction between adsorbent and molecule is to increase the forces due to the interaction of electrical field and induced dipole of the molecule. This can be theoretically tailored in carbon materials through the electron charge transfer by electron donors who can provide an increase in the electrical field al the surface of the adsorbent. Then, the doping of carbon substrates, appearing to be a promising method to increase the energy of adsorption has been proposed in recent papers as a solution to obtain good hydrogen adsorption properties at appropriate temperatures close to room temperatures [10-12]. Thus, we have studied the adsorption

Scintillation properties of Ce-doped LuLiF{sub 4} and LuScBO{sub 3}

Energy Technology Data Exchange (ETDEWEB)

Yanagida, Takayuki, E-mail: t_yanagi@tagen.tohoku.ac.jp [IMRAM, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai, Miyagi 980-8577 (Japan); Fujimoto, Yutaka [IMRAM, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai, Miyagi 980-8577 (Japan); Kawaguchi, Noriaki [IMRAM, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai, Miyagi 980-8577 (Japan); Tokuyama Corporation, Shibuya 3-chome, Shibuya-ku, Tokyo 150-8383 (Japan); Yokota, Yuui [IMRAM, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai, Miyagi 980-8577 (Japan); Kamada, Kei [Materials Research Laboratory, Furukawa, Co. Ltd., 1-25-13 Kannondai, Tsukuba, Ibaragi 305-0856 (Japan); Totsuka, Daisuke [Nihon Kessho Kogaku Co., Ltd., 810-5 Nobe-cho, Tatebayashi, Gunma 374-0047 (Japan); Hatamoto, Shun-Ichi [Corporate Research and Development Center, Mitsui Mining and Smelting Co., Ltd., 1333-2 Haraichi, Ageo Saitama 362-0023 (Japan); Yoshikawa, Akira; Chani, Valery [IMRAM, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai, Miyagi 980-8577 (Japan)

2011-10-01

The crystals of 1 mol% Ce-doped LuLiF{sub 4} (Ce:LLF) grown by the micro-pulling down ({mu}-PD) method and 1 mol% Ce-doped LuScBO{sub 3} (Ce:LSBO) grown by the conventional Czochralski (Cz) method were examined for their scintillation properties. Ce:LLF and Ce:LSBO demonstrated {approx}80% transparency at wavelengths longer than 300 and 400 nm, respectively. When excited by {sup 241}Am {alpha}-ray to obtain radioactive luminescence spectra, Ce{sup 3+} 5d-4f emission peaks were detected at around 320 nm for Ce:LLF and at around 380 nm for Ce:LSBO. In Ce:LSBO, the host luminescence was also observed at 260 nm. By recording pulse height spectra under {gamma}-ray irradiation, the absolute light yield of Ce:LLF and Ce:LSBO was measured to be 3600{+-}400 and 4200{+-}400 ph/MeV, respectively. Decay time kinetics was also investigated using a pulse X-ray equipped streak camera system. The main component of Ce:LLF was {approx}320 ns and that of Ce:LSBO was {approx}31 ns. In addition, the light yield non-proportionality and energy resolution against the {gamma}-ray energy were evaluated.

Influence of Sc doping concentration on electronic structure and optical properties of ZnO

International Nuclear Information System (INIS)

Wu Yuxi; Zhang Hao; Han Long; Qu Licheng; Gu Shulin; Li Teng

2011-01-01

In this paper, we adopt the density functional theory (DFT) plane wave pseudopotential method to study the crystal structure, electronic structure and optical property for the different concentrations of Sc doped ZnO system. We optimize the structure of Sc and get the basis of numerical simulation. The results show that with the adoption of Sc, the lattice constants of the system increase gradually, the energy of the system becomes larger, the Fermi level enters into the conduction band, the system shows Metallic gradually and the band gap becomes wider. On the other hand, certain changes of the optical properties of doped ZnO have taken place, i. e., a new absorption peak happens in ZnO absorption spectrum and the blue shift of absorption edge with the new peak occurs in the imagery part of dielectric function. (authors)

Effect of doping of trivalent cations Ga{sup 3+}, Sc{sup 3+}, Y{sup 3+} in Li{sub 1.3}Al{sub 0.3}Ti{sub 1.7} (PO{sub 4}){sub 3} (LATP) system on Li{sup +} ion conductivity

Energy Technology Data Exchange (ETDEWEB)

Kothari, Dharmesh H.; Kanchan, D.K., E-mail: dkkanchan.ssi@gmail.com

2016-11-15

We report the effect of trivalent cations dopants in the Li{sub 1.3}Al{sub 0.3−x}R{sub x}Ti{sub 1.7}(PO{sub 4}){sub 3} (R=Ga{sup 3+}, Sc{sup 3+}, Y{sup 3+}) NASICON ceramic system in the concentration range x=0.01,0.03,0.05,0.07, on the Li{sup +} ion conducting properties using impedance spectroscopy. The samples were prepared by solid state reaction method and characterized by X-Ray Diffraction and density measurements. The electrical properties were studied using impedance spectroscopy in frequency range 10 Hz to 20 MHz and temperature range 303 K to 423 K. Although the porosity of the material decreased with doping, the overall Li{sup +} ion conductivity of the system did not improve with doping. Ionic radii of the dopant cations was found to be an important factor in formation of impurity phases and low Li{sup +} ion conductivity. Gallium doped samples exhibited a higher Li{sup +} ion conductivity compared to its scandium and yttrium doped counterparts.

Synthesis, structure, and photoluminescence properties of novel KBaSc2 (PO4 )3 :Ce(3+) /Eu(2+) /Tb(3+) phosphors for white-light-emitting diodes.

Science.gov (United States)

Jiao, Mengmeng; Lü, Wei; Shao, Baiqi; Zhao, Lingfei; You, Hongpeng

2015-08-24

A series of novel KBaSc2 (PO4 )3 :Ce(3+) /Eu(2+) /Tb(3+) phosphors are prepared using a solid-state reaction. X-ray diffraction analysis and Rietveld structure refinement are used to check the phase purity and crystal structure of the prepared samples. Ce(3+) - and Eu(2+) -doped phosphors both have broad excitation and emission bands, owing to the spin- and orbital-allowed electron transition between the 4f and 5d energy levels. By co-doping the KBaSc2 (PO4 )3 :Eu(2+) and KBaSc2 (PO4 )3 :Ce(3+) phosphors with Tb(3+) ions, tunable colors from blue to green can be obtained. The critical distance between the Eu(2+) and Tb(3+) ions is calculated by a concentration quenching method and the energy-transfer mechanism for Eu(2+) →Tb(3+) is studied by utilizing the Inokuti-Hirayama model. In addition, the quantum efficiencies of the prepared samples are measured. The results indicate that KBaSc2 (PO4 )3 :Eu(2+) ,Tb(3+) and KBaSc2 (PO4 )3 :Ce(3+) ,Tb(3+) phosphors might have potential applications in UV-excited white-light-emitting diodes. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Electronic structure and magnetic properties of Sc doped EuO thin films

Energy Technology Data Exchange (ETDEWEB)

Reisner, Andreas; Altendorf, Simone; Chang, Chun-Fu; Tjeng, Liu Hao [Max-Planck-Institute for Chemical Physics of Solids, Noethnitzer Str.40, 01187 Dresden (Germany); Lin, Hong-Ji; Chen, Chien-Te [National Synchrotron Radiation Research Center, Hsin-Ann Road, 30076 Hsinchu, Taiwan (China)

2013-07-01

Europium monoxide is a ferromagnetic semiconductor with a Curie temperature T{sub C} of 69 K. Upon doping the material can show an increase of the Curie temperature, a metal-to-insulator transition and a high spin polarization of the charge carriers. Applying pressure can also enhance T{sub C}. Mostly other trivalent rare earth metals are used as dopant. Here we set out to explore the possibility of using transition metals as dopants. As a start we focus on the non magnetic Sc ions. We are able to achieve excellent crystalline growth of Sc-doped EuO thin films on YSZ (001) substrates using molecular beam epitaxy. We report our results on the crystal structure as characterized by RHEED and LEED, the electronic structure as determined by XPS and ARPES, and on the magnetic properties as measured by SQUID.

Hydrogen Storage Characteristics of CNT doped NaAlH4

International Nuclear Information System (INIS)

Pukazhselvan, D.; Sterlin Leo Hudson, M.; Bipin Kumar Gupta; Srivastava, O.N.

2006-01-01

The current Hydrogen based energy infrastructure required a high energy density consumer friendly hydrogen storage media. Although the desired goals for the hydrogen fueled vehicular transport has not yet met by any hydrogen storage material, complex Sodium Alanate is said to be a promising candidate under this demand due to its high hydrogen storage capacity and the thermodynamically permissible reversible hydrogen storage capacity. However its poor sorption behavior under moderate conditions (NaAlH 4 →Na 3 AlH 6 ; 3.7 wt % vs 50 hrs at ∼170 C and Na 3 AlH 6 →NaH; 1.85 wt % vs 30 hrs at ∼220 C) urges their limited uses in ages. But these limitations can be removed by using catalysts particularly transition elements but the location of catalyst in NaAlH 4 matrix and the possible mechanism is not yet clearly understood. The aim of the present investigation is to improve the overall sorption characteristics of NaAlH 4 by a new light weighted high surface area (1315 sq mtr/gm) material (CNT) admixing and to obtain a best doping level to NaAlH 4 . So far only Ti has been attempted as a suitable catalyst. It is believed that the high surface area of CNT can provide an additional solid-gas (H 2 ) surface/interface and it can produce thermal contact between grains (thermal conductivity Kth of MWCNT: 3000 w/k and Kth of NaAlH 4 : 0.32 w/k) for stimulating their thermally activated dissociation in NaAlH 4 . In parallel with this approach XRD of NaAlH 4 reveals that there was no change in lattice structure after doping by CNT, SEM picture depicts that CNT precipitation in grain surfaces. Catalytic concentration of various mole % of x values finds that x = 8 is the best doping level as it gives 3.3 wt % of hydrogen within 2 hrs. The comparative sorption behavior with Ti:NaAlH 4 also shows CNTs as an optimum alternative catalyst to NaAlH 4 and besides this CNT doped desorbed ingredients shown good re-hydrogenation behavior(3.7 wt % at 8. cycle and 4.2 wt % maximum at

Enhanced stability of Zr-doped Ba(CeTb)O(3-δ)-Ni cermet membrane for hydrogen separation.

Science.gov (United States)

Wei, Yanying; Xue, Jian; Fang, Wei; Chen, Yan; Wang, Haihui; Caro, Jürgen

2015-07-25

A mixed protonic and electronic conductor material BaCe(0.85)Tb(0.05)Zr(0.1)O(3-δ) (BCTZ) is prepared and a Ni-BCTZ cermet membrane is synthesized for hydrogen separation. Stable hydrogen permeation fluxes can be obtained for over 100 h through the Ni-BCTZ membrane in both dry and humid conditions, which exhibits an excellent stability compared with Ni-BaCe(0.95)Tb(0.05)O(3-δ) membrane due to the Zr doping.

Characteristics of hydrogen co-doped ZnO : Al thin films

International Nuclear Information System (INIS)

Lee, S H; Lee, T S; Lee, K S; Cheong, B; Kim, W M; Kim, Y D

2008-01-01

ZnO films co-doped with H and Al (HAZO) were prepared by sputtering ZnO targets containing 1 wt% Al 2 O 3 on Corning glass at a substrate temperature of 150 deg. C with Ar and H 2 /Ar gas mixtures. The effects of hydrogen addition to Al-doped ZnO (AZO) films with low Al content on the electrical, the optical and the structural properties of the as-grown films as well as the vacuum- and air-annealed films were examined. Secondary ion mass spectroscopy analysis showed that the hydrogen concentration increased with increasing H 2 in sputter gas. For the as-deposited films, the free carrier number increased with increasing H 2 . The Hall mobility increased at low hydrogen content, reaching a maximum before decreasing with a further increase of H 2 content in sputter gas. Annealing at 300 deg. C resulted in the removal of hydrogen, causing a decrease in the carrier concentration. It was shown that hydrogen might exist as single isolated interstitial hydrogen bound with oxygen, thereby acting like an anionic dopant. Also, it was shown that the addition of hydrogen to ZnO films doped with low metallic dopant concentration could yield transparent conducting films with very low absorption loss as well as with proper electrical properties, which is suitable for thin film solar cell applications

Magnetism in Sc-doped ZnO with zinc vacancies: A hybrid density functional and GGA + U approaches

KAUST Repository

Kanoun, Mohammed; Goumri-Said, Souraya; Schwingenschlö gl, Udo; Manchon, Aurelien

2012-01-01

We investigate the zinc vacancy effects on the electronic structures and magnetic properties of Sc-doped ZnO, by performing first-principles calculations within both GGA + U and Heyd-Scuseria-Ernzerhof hybrid functional methods. We find that Sc impurities stabilize considerably Zn vacancies. The electronic and magnetic analysis shows a half metallic ferromagnetic character with a total magnetic moment of 2.01 μ B. The magnetism mainly stems from the O 2p states around the Zn vacancies. Calculations with the hybrid density functional agree with the GGA + U results but give an accurate description of the electronic structure for pure ZnO and Sc-doped ZnO with Zn vacancies. © 2012 Elsevier B.V. All rights reserved.

Magnetism in Sc-doped ZnO with zinc vacancies: A hybrid density functional and GGA + U approaches

KAUST Repository

Kanoun, Mohammed

2012-04-01

We investigate the zinc vacancy effects on the electronic structures and magnetic properties of Sc-doped ZnO, by performing first-principles calculations within both GGA + U and Heyd-Scuseria-Ernzerhof hybrid functional methods. We find that Sc impurities stabilize considerably Zn vacancies. The electronic and magnetic analysis shows a half metallic ferromagnetic character with a total magnetic moment of 2.01 μ B. The magnetism mainly stems from the O 2p states around the Zn vacancies. Calculations with the hybrid density functional agree with the GGA + U results but give an accurate description of the electronic structure for pure ZnO and Sc-doped ZnO with Zn vacancies. © 2012 Elsevier B.V. All rights reserved.

Lanthanide-doped Na xScF 3+ x nanocrystals: Crystal structure evolution and multicolor tuning

KAUST Repository

Teng, Xue

2012-05-23

Rare-earth-based nanomaterials have recently drawn considerable attention because of their unique energy upconversion (UC) capabilities. However, studies of Sc 3+-based nanomaterials are still absent. Herein we report the synthesis and fine control of Na xScF 3+x nanocrystals by tuning of the ratio of oleic acid (OA, polar surfactant) to 1-octadecene (OD, nonpolar solvent). When the OA:OD ratio was increased from low (3:17) to high (3:7), the nanocrystals changed from pure monoclinic phase (Na 3ScF 6) to pure hexagonal phase (NaScF 4) via a transition stage at an intermediate OA:OD ratio (3:9) where a mixture of nanocrystals in monoclinic and hexagonal phases was obtained and the coexistence of the two phases inside individual nanocrystals was also observed. More significantly, because of the small radius of Sc 3+, Na xScF 3+x:Yb/Er nanocrystals show different UC emission from that of NaYF 4:Yb/Er nanocrystals, which broadens the applications of rare-earth-based nanomaterials ranging from optical communications to disease diagnosis. © 2012 American Chemical Society.

Kinetics of hydrogen reduction of titanium-doped molybdenum dioxide

International Nuclear Information System (INIS)

He, Qian; Marin-Flores, Oscar; Hu, Shuozhen; Scudiero, Louis; Ha, Su; Norton, M. Grant

2015-01-01

Ti-doped MoO 2 was synthesized to broaden the oxygen-to-carbon ratio operating range of MoO 2 for partial oxidation of long-chain hydrocarbons by increasing the redox stability. The structure modification causes the hydrogen reduction mechanism to change from three-dimensional nuclei growth with an activation energy of 61.3 kJ mol −1 to a three-dimensional hydrogen diffusion limited model with an activation energy of 317.9 kJ mol −1 . Because of the enhanced redox stability, Ti-doped MoO 2 has potential as an alternative anode in direct liquid-fed solid oxide fuel cells

Atomic physics modeling of transmission spectra of Sc-doped aerogel foams to support OMEGA experiments

Energy Technology Data Exchange (ETDEWEB)

Johns, H. M., E-mail: hjohns@lanl.gov; Lanier, N. E.; Kline, J. L.; Fontes, C. J.; Perry, T. S.; Fryer, C. L.; Sherrill, M. E. [Los Alamos National Laboratory, P.O. Box 1663, Los Alamos, New Mexico 87544 (United States); Brown, C. R. D.; Morton, J. W. [AWE Aldermaston, Berkshire, Reading RG7 4PR (United Kingdom); Hager, J. D. [Los Alamos National Laboratory, P.O. Box 1663, Los Alamos, New Mexico 87544 (United States); Lockheed-Martin, 497 Electronics Parkway, Syracuse, New York 13221 (United States)

2016-11-15

We present synthetic transmission spectra generated with PrismSPECT utilizing both the ATBASE model and the Los Alamos opacity library (OPLIB) to evaluate whether an alternative choice in atomic data will impact modeling of experimental data from radiation transport experiments using Sc-doped aerogel foams (ScSi{sub 6}O{sub 12} at 75 mg/cm{sup 3} density). We have determined that in the 50-200 eV T{sub e} range there is a significant difference in the 1s-3p spectra, especially below 100 eV, and for T{sub e} = 200 eV above 5000 eV in photon energy. Examining synthetic spectra generated using OPLIB with 300 resolving power reveals spectral sensitivity to T{sub e} changes of ∼3 eV.

Renormalized molecular levels in a Sc3N@C-80 molecular electronic device

DEFF Research Database (Denmark)

Larade, Brian; Taylor, Jeremy Philip; Zheng, Q. R.

2001-01-01

We address several general questions about quantum transport through molecular systems by an ab initio analysis of a scandium-nitrogen doped C-80 metallofullerene device. Charge transfer from the Sc3N is found to drastically change the current-voltage characteristics: the current through the Sc3N...... levels and main transmission features shift in energy corresponding to half the applied bias voltage. This is also consistent with our finding that the voltage drops by V-b/2 at each molecule/electrode contact....

The impact of ScO{sub x}N{sub y} interlayers on unintentional doping and threading dislocations in GaN

Energy Technology Data Exchange (ETDEWEB)

Zhu, T; Moram, M A; Rao, D V Sridhara; Li, H; Kappers, M J; Oliver, R A, E-mail: tz234@cam.ac.u [Department of Materials Science and Metallurgy, Pembroke Street, Cambridge, CB2 3QZ (United Kingdom)

2010-02-01

To reduce the threading dislocation density in (0001) GaN grown on c-plane sapphire, a series of samples have been grown using scandium oxynitride (ScO{sub x}N{sub y}) interlayers (ILs) on AlN-on-sapphire templates. Scanning capacitance microscopy (SCM) has been employed to investigate the unintentional doping in GaN with varying ScO{sub x}N{sub y} IL thicknesses. The use of ScO{sub x}N{sub y} ILs decreases the threading dislocation density. An unintentionally n-doped layer has been identified by SCM close to the GaN/ScO{sub x}N{sub y} interface. The average width of this conductive layer has been quantified and found to increase as the ScO{sub x}N{sub y} IL thickness increases up to 13 nm.

Electron-doping by hydrogen in transition-metal dichalcogenides

Science.gov (United States)

Oh, Sehoon; Im, Seongil; Choi, Hyoung Joon

Using first-principles calculations, we investigate the atomic and electronic structures of 2H-phase transition-metal dichalcogenides (TMDC), 2H-MX2, with and without defects, where M is Mo or W and X is S, Se or Te. We find that doping of atomic hydrogen on 2H-MX2 induces electron doping in the conduction band. To understand the mechanism of this electron doping, we analyze the electronic structures with and without impurities. We also calculate the diffusion energy barrier to discuss the spatial stability of the doping. Based on these results, we suggest a possible way to fabricate elaborately-patterned circuits by modulating the carrier type of 2H-MoTe2. We also discuss possible applications of this doping in designing nano-devices. This work was supported by NRF of Korea (Grant No. 2011-0018306) and KISTI supercomputing center (Project No. KSC-2016-C3-0052).

Doped phosphorene for hydrogen capture: A DFT study

Science.gov (United States)

Zhang, Hong-ping; Hu, Wei; Du, Aijun; Lu, Xiong; Zhang, Ya-ping; Zhou, Jian; Lin, Xiaoyan; Tang, Youhong

2018-03-01

Hydrogen capture and storage is the core of hydrogen energy application. With its high specific surface area, direct bandgap, and variety of potential applications, phosphorene has attracted much research interest. In this study, density functional theory (DFT) is utilized to study the interactions between doped phosphorenes and hydrogen molecules. The effects of different dopants and metallic or nonmetallic atoms on phosphorene/hydrogen interactions is systematically studied by adsorption energy, electron density difference, partial density of states analysis, and Hirshfeld population. Our results indicate that the metallic dopants Pt, Co, and Ni can help to improve the hydrogen capture ability of phosphorene, whereas the nonmetallic dopants have no effect on it. Among the various metallic dopants, Pt performs very differently, such that it can help to dissociate H2 on phosphorene. Specified doped phosphorene could be a promising candidate for hydrogen storage, with behaviors superior to those of intrinsic graphene sheet.

Lightweight hydrogen-storage material Mg0.65Sc0.35D2 studied with 2H and 2H–{45Sc} MAS NMR exchange spectroscopy

NARCIS (Netherlands)

Srinivasan, S.; Magusin, P.C.M.M.

2011-01-01

Using double-quantum 2H MAS NMR with 45Sc recoupling and Bloch–Siegert compensated 2H–{45Sc} TRAPDOR we have identified the overlapping NMR signals of deuterium with and without scandium neighbors in Mg0.65Sc0.35D2, a candidate lightweight material for hydrogen storage. At room temperature we also

Structure and hydrogen storage properties of the hexagonal Laves phase Sc(Al{sub 1-x}Ni{sub x}){sub 2}

Energy Technology Data Exchange (ETDEWEB)

Sahlberg, Martin, E-mail: Martin.sahlberg@kemi.uu.se [Department of Chemistry, The Angstroem Laboratory, Uppsala University, Box 538, SE-751 21 Uppsala (Sweden); Angstroem, Jonas, E-mail: jonas.angstrom@kemi.uu.se [Department of Chemistry, The Angstroem Laboratory, Uppsala University, Box 538, SE-751 21 Uppsala (Sweden); Zlotea, Claudia, E-mail: claudia.zlotea@icmpe.cnrs.fr [Chimie Metallurgique des Terres Rares, Institut de Chimie et des Materiaux de Paris Est, UMR 7182, CNRS, 2-8 rue Henri Dunant, 94320 Thiais Cedex (France); Beran, Premysl, E-mail: pberan@ujf.cas.cz [Nuclear Physics Institute, Academy of Sciences of the Czech Republic, 25068 Rez (Czech Republic); Latroche, Michel, E-mail: michel.latroche@glvt-cnrs.fr [Chimie Metallurgique des Terres Rares, Institut de Chimie et des Materiaux de Paris Est, UMR 7182, CNRS, 2-8 rue Henri Dunant, 94320 Thiais Cedex (France); Pay Gomez, Cesar, E-mail: Cesar.paygomez@kemi.uu.se [Department of Chemistry, The Angstroem Laboratory, Uppsala University, Box 538, SE-751 21 Uppsala (Sweden)

2012-12-15

The crystal structures of hydrogenated and unhydrogenated Sc(Al{sub 1-x}Ni{sub x}){sub 2} Laves phases have been studied by combining several diffraction techniques and it is shown that hydrogen is situated interstitially in the A{sub 2}B{sub 2}-sites, which have the maximum number of scandium neighbours. The hydrogen absorption/desorption behaviour has also been investigated. It is shown that a solid solution of hydrogen forms in the mother compound. The hydrogen storage capacity exceeds 1.7 H/f.u. at 374 K, and the activation energy of hydrogen desorption was determined to 4.6 kJ/mol H{sub 2}. It is shown that these compounds share the same local coordination as Frank-Kasper-type approximants and quasicrystals, which opens up the possibility of finding many new hydride phases with these types of crystal structures. - Graphical abstract: The structure of ScNiAlDx, Sc atoms are shown in purple and Ni/Al atoms in blue and the iso-surfaces of deuterium in yellow. Revealed from refinements of neutron powder diffraction data. Highlights: Black-Right-Pointing-Pointer The crystal structure of ScNiAl and ScNiAlDx is reported. Black-Right-Pointing-Pointer We show the hydrogen storage properties of Sc(Al{sub 1-x}Ni{sub x}){sub 2}. Black-Right-Pointing-Pointer We discuss the possibility to store hydrogen in quasicrystals.

Reaction of intermetallic compounds of the ScT composition (T=Ag, Cu, Zn, Ni) with hydrogen

International Nuclear Information System (INIS)

Shilkin, S.P.; Volkova, L.S.; Tarasov, B.P.

1995-01-01

Reaction of intermetallic compounds of ScT composition (T=Ag, Cu, Zn, Ni), crystallized in CsCl structural type, with hydrogen at 0.2-10 MPa pressure and 293-673 K temperature is studied by chemical, x-ray phase and complex thermogravimetry analysis methods. It is shown that under such conditions hydrogen absorption by ScAg and ScCu is accompanied by the decay of their source matrices into scandium dihydride and metal silver and copper respectively. For ScZn a fine-dispersion mixture of scandium dihydride with zinc and hydride phase of a new zinc-containing intermetallic compound appears to be the finite reaction product. In case of ScNi a hydride phase of ScNiH 2.6 composition is produced, which is crystallized in a rhombic syngony with the lattice periods: a=0.5281±0.0007, b=0.7393±0.0009 and c=0.3327±0.0004 nm. 9 refs.; 2 tabs

Hydrogen storage in pure and Li-doped carbon nanopores: combined effects of concavity and doping.

Science.gov (United States)

Cabria, I; López, M J; Alonso, J A

2008-04-14

Density functional calculations are reported for the adsorption of molecular hydrogen on carbon nanopores. Two models for the pores have been considered: (i) The inner walls of (7,7) carbon nanotubes and (ii) the highly curved inner surface of nanotubes capped on one end. The effect of Li doping is investigated in all cases. The hydrogen physisorption energies increase due to the concavity effect inside the clean nanotubes and on the bottom of the capped nanotubes. Li doping also enhances the physisorption energies. The sum of those two effects leads to an increase by a factor of almost 3 with respect to the physisorption in the outer wall of undoped nanotubes and in flat graphene. Application of a quantum-thermodynamical model to clean cylindrical pores of diameter 9.5 A, the diameter of the (7,7) tube, indicates that cylindrical pores of this size can store enough hydrogen to reach the volumetric and gravimetric goals of the Department of Energy at 77 K and low pressures, although not at 300 K. The results are useful to explain the experiments on porous carbons. Optimizations of the pore size, concavity, and doping appear as promising alternatives for achieving the goals at room temperature.

A synthesis method for cobalt doped carbon aerogels with high surface area and their hydrogen storage properties

Energy Technology Data Exchange (ETDEWEB)

Tian, H.Y.; Buckley, C.E. [Department of Imaging and Applied Physics, Curtin University of Technology, GPO Box U 1987, Perth 6845, WA (Australia); CSIRO National Hydrogen Materials Alliance, CSIRO Energy Centre, 10 Murray Dwyer Circuit, Steel River Estate, Mayfield West, NSW 2304 (Australia); Sheppard, D.A.; Paskevicius, M. [Department of Imaging and Applied Physics, Curtin University of Technology, GPO Box U 1987, Perth 6845, WA (Australia); Hanna, N. [CSIRO Process Science and Engineering, Waterford, WA (Australia)

2010-12-15

Carbon aerogels doped with nanoscaled Co particles were prepared by first coating activated carbon aerogels using a wet-thin layer coating process. The resulting metal-doped carbon aerogels had a higher surface area ({proportional_to}1667 m{sup 2} g{sup -1}) and larger micropore volume ({proportional_to}0.6 cm{sup 3} g{sup -1}) than metal-doped carbon aerogels synthesised using other methods suggesting their usefulness in catalytic applications. The hydrogen adsorption behaviour of cobalt doped carbon aerogel was evaluated, displaying a high {proportional_to}4.38 wt.% H{sub 2} uptake under 4.6 MPa at -196 C. The hydrogen uptake capacity with respect to unit surface area was greater than for pure carbon aerogel and resulted in {proportional_to}1.3 H{sub 2} (wt. %) per 500 m{sup 2} g{sup -1}. However, the total hydrogen uptake was slightly reduced as compared to pure carbon aerogel due to a small reduction in surface area associated with cobalt doping. The improved adsorption per unit surface area suggests that there is a stronger interaction between the hydrogen molecules and the cobalt doped carbon aerogel than for pure carbon aerogel. (author)

The effects of additive on microstructure and electrical properties of batio3 ceramics

Directory of Open Access Journals (Sweden)

Paunović Vesna V.

2004-01-01

Full Text Available In this paper comparative investigations of microstructure and dielectric properties of BaTiO3 ceramics doped with 1.0 wt% of Nb2O5, MnCO3 and CaZrO3 have been done. BaTiO3 samples were prepared using conventional method of solid state sintering at 13000C for two hours. Two distinguish micro structural regions can be observed in sample doped with Nb2O5. The first one, with a very small grained microstructure and the other one, with a rod like grains. In MnCO3 and CaZrO3 doped ceramics the uniform microstructure is formed with average grain size about 0.5- 2µm and 3-5µm respectively. The highest value of dielectric permittivity at room temperature and the greatest change of permittivity in function of temperature were observed in MnCO3/BaTiO3. In all investigated samples dielectric constant after initially large value at low frequency attains a constant value at f = 6kHz. A dissipation factor is independent of frequency greater than 10 kHz and, depending of systems, lies in the range from 0.035 to 0.25. At temperatures above Curie temperatures, the permittivity of all investigated samples follows a Curie- Weiss law. A slight shift of Curie temperature to the lower temperatures, in respect of Curie temperature for undoped BaTiO3, was observed in all investigated samples.

Theoretical investigation on the alkali-metal doped BN fullerene as a material for hydrogen storage

International Nuclear Information System (INIS)

Venkataramanan, Natarajan Sathiyamoorthy; Belosludov, Rodion Vladimirovich; Note, Ryunosuke; Sahara, Ryoji; Mizuseki, Hiroshi; Kawazoe, Yoshiyuki

2010-01-01

Graphical abstract: First-principles calculations have been used to investigate hydrogen adsorption on alkali atom doped B 36 N 36 clusters. Adsorption of alkali atoms involves a charge transfer process, creating positively-charged alkali atoms and this polarizes the H 2 molecules and increases their binding energy. The maximum hydrogen storage capacity of Li doped BN fullerene is 8.9 wt.% in which 60 hydrogen atoms were chemisorbed and 12 H 2 were adsorbed in molecular form. - Abstract: First-principles calculations have been used to investigate hydrogen adsorption on alkali atom doped B 36 N 36 clusters. The alkali atom adsorption takes place near the six tetragonal bridge sites available on the cage, thereby avoiding the notorious clustering problem. Adsorption of alkali atoms involves a charge transfer process, creating positively charged alkali atoms and this polarizes the H 2 molecules thereby, increasing their binding energy. Li atom has been found to adsorb up to three hydrogen molecules with an average binding energy of 0.189 eV. The fully doped Li 6 B 36 N 36 cluster has been found to hold up to 18 hydrogen molecules with the average binding energy of 0.146 eV. This corresponds to a gravimetric density of hydrogen storage of 3.7 wt.%. Chemisorption on the Li 6 B 36 N 36 has been found to be an exothermic reaction, in which 60 hydrogen atoms chemisorbed with an average chemisorption energy of -2.13 eV. Thus, the maximum hydrogen storage capacity of Li doped BN fullerene is 8.9 wt.% in which 60 hydrogen atoms were chemisorbed and 12 hydrogen molecules were adsorbed in molecular form.

Enhancing optical gains in Si nanocrystals via hydrogenation and cerium ion doping

International Nuclear Information System (INIS)

Wang, Dong-Chen; Li, Yan-Li; Song, Sheng-Chi; Guo, Wen-Ping; Lu, Ming; Chen, Jia-Rong

2014-01-01

We report optical gain enhancements in Si nanocrystals (Si-NCs) via hydrogenation and Ce 3+ ion doping. Variable stripe length technique was used to obtain gains. At 0.3 W/cm 2 pumping power density of pulsed laser, net gains were observed together with gain enhancements after hydrogenation and/or Ce 3+ ion doping; gains after loss corrections were between 89.52 and 341.95 cm −1 ; and the photoluminescence (PL) lifetime was found to decrease with the increasing gain enhancement. At 0.04 W/cm 2 power density, however, no net gain was found and the PL lifetime increased with the increasing PL enhancement. The results were discussed according to stimulated and spontaneous excitation and de-excitation mechanisms of Si-NCs.

Topotactic oxidation pathway of ScTiO3 and high-temperature structure evolution of ScTiO3.5 and Sc4Ti3O12-type phases.

Science.gov (United States)

Shafi, Shahid P; Hernden, Bradley C; Cranswick, Lachlan M D; Hansen, Thomas C; Bieringer, Mario

2012-02-06

The novel oxide defect fluorite phase ScTiO(3.5) is formed during the topotactic oxidation of ScTiO(3) bixbyite. We report the oxidation pathway of ScTiO(3) and structure evolution of ScTiO(3.5), Sc(4)Ti(3)O(12), and related scandium-deficient phases as well as high-temperature phase transitions between room temperature and 1300 °Cusing in-situ X-ray diffraction. We provide the first detailed powder neutron diffraction study for ScTiO(3). ScTiO(3) crystallizes in the cubic bixbyite structure in space group Ia3 (206) with a = 9.7099(4) Å. The topotactic oxidation product ScTiO(3.5) crystallizes in an oxide defect fluorite structure in space group Fm3m (225) with a = 4.89199(5) Å. Thermogravimetric and differential thermal analysis experiments combined with in-situ X-ray powder diffraction studies illustrate a complex sequence of a topotactic oxidation pathway, phase segregation, and ion ordering at high temperatures. The optimized bulk synthesis for phase pure ScTiO(3.5) is presented. In contrast to the vanadium-based defect fluorite phases AVO(3.5+x) (A = Sc, In) the novel titanium analogue ScTiO(3.5) is stable over a wide temperature range. Above 950 °C ScTiO(3.5) undergoes decomposition with the final products being Sc(4)Ti(3)O(12) and TiO(2). Simultaneous Rietveld refinements against powder X-ray and neutron diffraction data showed that Sc(4)Ti(3)O(12) also exists in the defect fluorite structure in space group Fm3m (225) with a = 4.90077(4) Å. Sc(4)Ti(3)O(12) undergoes partial reduction in CO/Ar atmosphere to form Sc(4)Ti(3)O(11.69(2)).

SC*994C>T causes the Sc(null) phenotype in Pacific Islanders and successful transfusion of Sc3+ blood to a patient with anti-Sc3.

Science.gov (United States)

Reid, Marion E; Hue-Roye, Kim; Velliquette, Randall W; Larimore, Kathleen; Moscarelli, Sue; Ohswaldt, Nicolas; Lomas-Francis, Christine

2013-01-01

Antigens in the SC blood group system are expressed by the human erythrocyte membrane-associated protein (ERMAP).Two molecular bases have been reported for the Sc,un phenotype:SC*307del2 and SC*994C>T. We report our investigation of the molecular background of five Sc,n1 individuals from the Pacific Islands and describe the successful transfusion of Sc3+ blood to a patient with anti-Sc3 in her plasma. SC (ERMAP) exons 2,3, and 12 and their flanking intronic regions were analyzed. TheSC*994C>T change introduces a restriction enzyme cleavage site for Tsp45I, and polymerase chain reaction (PCR) products from exon 12 were subjected to this PCR-restriction fragment length polymorphism (RFLP) assay. The five samples had the variant SC*994T/T. One sample, from a first cousin of one Marshallese proband, was heterozygous for SC*1514C/T (in the 3' untranslated region); the other four samples were SC*1514C/C(consensus sequence). Samples from white donors (n = 100) and African American donors (n = 99) were tested using the Tsp45IPCR-RFLP assay; all gave a banding pattern that was consistent with the SC*994C/C consensus sequence. In all five samples,our analyses showed homozygosity for the nonsense nucleotide change SC*994C>Tin an allele carrying the nucleotide associated with SLd. Further investigation determined that one of the probands reported previously with the SC*994C>T change was from the Marshall Islands (which form part of the Micronesian Pacific Islands) and the other was from an unspecified location within the large collection of Pacific Islands. Taken together, the five known probands with the SC*994C>T silencing nucleotide change were from the Pacific Islands.

Sc and Nb Dopants in SrCoO3 Modulate Electronic and Vacancy Structures for Improved Water Splitting and SOFC Cathodes

KAUST Repository

Tahini, Hassan A.; Tan, Xin; Zhou, Wei; Zhu, Zhonghua; Schwingenschlö gl, Udo; Smith, Sean C.

2017-01-01

SrCoO3 is a promising material in the field of electrocatalysis. Difficulties in synthesising the material in its cubic phase have been overcome by doping it with Sc and Nb ions [Mater. Horiz.2015, 2, 495–501]. Using ab initio calculations and special quasi random structures we undertake a systematic study of these dopants in order to elucidate the effect of doping on electronic structure of the SrCoO3 host and the formation of oxygen vacancies. We find that while the overall electronic structure of SrCoO3 is preserved, increasing the Sc fraction leads to a decrease of electrical conductivity, in agreement with earlier experimental work. For low Sc and Nb doping fractions we find that the oxygen vacancy formation increases relative to undoped SrCoO3. However, as the dopants concentration is increased the vacancy formation energy drops significantly, indicating a strong tendency to accommodate high concentration of oxygen vacancies and hence non-stoichiometry. This is explained based on the electronic instabilities caused by the presence of Sc ions which weakens the B-O interactions as well as the increased degree of electron delocalization on the oxygen sublattice. Sc dopants also shift the p-band centre closer to the Fermi level, which can be associated with experimentally reported improvements in oxygen evolution reactions. These findings provide crucial baseline information for the design of better electrocatalysts for oxygen evolution reactions as well as fuel-cell cathode materials.

Sc and Nb Dopants in SrCoO3 Modulate Electronic and Vacancy Structures for Improved Water Splitting and SOFC Cathodes

KAUST Repository

Tahini, Hassan A.

2017-01-12

SrCoO3 is a promising material in the field of electrocatalysis. Difficulties in synthesising the material in its cubic phase have been overcome by doping it with Sc and Nb ions [Mater. Horiz.2015, 2, 495–501]. Using ab initio calculations and special quasi random structures we undertake a systematic study of these dopants in order to elucidate the effect of doping on electronic structure of the SrCoO3 host and the formation of oxygen vacancies. We find that while the overall electronic structure of SrCoO3 is preserved, increasing the Sc fraction leads to a decrease of electrical conductivity, in agreement with earlier experimental work. For low Sc and Nb doping fractions we find that the oxygen vacancy formation increases relative to undoped SrCoO3. However, as the dopants concentration is increased the vacancy formation energy drops significantly, indicating a strong tendency to accommodate high concentration of oxygen vacancies and hence non-stoichiometry. This is explained based on the electronic instabilities caused by the presence of Sc ions which weakens the B-O interactions as well as the increased degree of electron delocalization on the oxygen sublattice. Sc dopants also shift the p-band centre closer to the Fermi level, which can be associated with experimentally reported improvements in oxygen evolution reactions. These findings provide crucial baseline information for the design of better electrocatalysts for oxygen evolution reactions as well as fuel-cell cathode materials.

Comparative study of reversible hydrogen storage in alkali-doped fulleranes

Energy Technology Data Exchange (ETDEWEB)

Teprovich, Joseph A.; Knight, Douglas A.; Peters, Brent [Clean Energy Directorate – Savannah River National Laboratory, Aiken, SC 29801 (United States); Zidan, Ragaiy, E-mail: ragaiy.zidan@srnl.doe.gov [Clean Energy Directorate – Savannah River National Laboratory, Aiken, SC 29801 (United States)

2013-12-15

Highlights: ► Catalytic effect of alkali metals of fullerane formation. ► Hydrogen storage properties of alkali metal hydrides and fullerene composites. ► Novel intercalation of Na and Li in the fullerene lattice. ► Reversible phase transformation of C{sub 60} from fcc to bcc upon de/rehydrogenation. ► Potential to enable to the formation of other carbon based hydrogen storage systems. -- Abstract: In this report we describe and compare the hydrogen storage properties of lithium and sodium doped fullerenes prepared via a solvent-assisted mixing process. For the preparation of these samples either NaH or LiH was utilized as the alkali metal source to make material based on either a Na{sub 6}C{sub 60} or Li{sub 6}C{sub 60}. Both of the alkali-doped materials can reversibly absorb and desorb hydrogen at much milder conditions than the starting materials used to make them (decomposition temperatures of NaH > 420 °C, LiH > 670 °C, and fullerane > 500 °C). The hydrogen storage properties of the materials were compared by TGA, isothermal desorption, and XRD analysis. It was determined that the sodium-doped material can reversibly store 4.0 wt.% H{sub 2} while the lithium doped material can reversibly store 5.0 wt.% H{sub 2} through a chemisorption mechanism indicated by the formation and measurement of C–H bonds. XRD analysis of the material demonstrated that a reversible phase transition between fcc and bcc occurs depending on the temperature at which the hydrogenation is performed. In either system the active hydrogen storage material resembles a hydrogenated fullerene (fullerane)

Comparative study of reversible hydrogen storage in alkali-doped fulleranes

International Nuclear Information System (INIS)

Teprovich, Joseph A.; Knight, Douglas A.; Peters, Brent; Zidan, Ragaiy

2013-01-01

Highlights: ► Catalytic effect of alkali metals of fullerane formation. ► Hydrogen storage properties of alkali metal hydrides and fullerene composites. ► Novel intercalation of Na and Li in the fullerene lattice. ► Reversible phase transformation of C 60 from fcc to bcc upon de/rehydrogenation. ► Potential to enable to the formation of other carbon based hydrogen storage systems. -- Abstract: In this report we describe and compare the hydrogen storage properties of lithium and sodium doped fullerenes prepared via a solvent-assisted mixing process. For the preparation of these samples either NaH or LiH was utilized as the alkali metal source to make material based on either a Na 6 C 60 or Li 6 C 60 . Both of the alkali-doped materials can reversibly absorb and desorb hydrogen at much milder conditions than the starting materials used to make them (decomposition temperatures of NaH > 420 °C, LiH > 670 °C, and fullerane > 500 °C). The hydrogen storage properties of the materials were compared by TGA, isothermal desorption, and XRD analysis. It was determined that the sodium-doped material can reversibly store 4.0 wt.% H 2 while the lithium doped material can reversibly store 5.0 wt.% H 2 through a chemisorption mechanism indicated by the formation and measurement of C–H bonds. XRD analysis of the material demonstrated that a reversible phase transition between fcc and bcc occurs depending on the temperature at which the hydrogenation is performed. In either system the active hydrogen storage material resembles a hydrogenated fullerene (fullerane)

Computational study of pristine and titanium-doped sodium alanates for hydrogen storage applications

Science.gov (United States)

Dathar, Gopi Krishna Phani

The emphasis of this research is to study and elucidate the underlying mechanisms of reversible hydrogen storage in pristine and Ti-doped sodium aluminum hydrides using molecular modeling techniques. An early breakthrough in using complex metal hydrides as hydrogen storage materials is from the research on sodium alanates by Bogdanovic et al., in 1997 reporting reversible hydrogen storage is possible at moderate temperatures and pressures in transition metal doped sodium alanates. Anton reported titanium salts as the best catalysts compared to all other transition metal salts from his further research on transition metal doped sodium alanates. However, a few questions remained unanswered regarding the role of Ti in reversible hydrogen storage of sodium alanates with improved thermodynamics and kinetics of hydrogen desorption. The first question is about the position of transition metal dopants in the sodium aluminum hydride lattice. The position is investigated by identifying the possible sites for titanium dopants in NaAlH4 lattice and studying the structure and dynamics of possible compounds resulting from titanium doping in sodium alanates. The second question is the role of titanium dopants in improved thermodynamics of hydrogen desorption in Ti-doped NaAlH4. Though it is accepted in the literature that formation of TiAl alloys (Ti-Al and TiAl3) is favorable, reaction pathways are not clearly established. Furthermore, the source of aluminum for Ti-Al alloy formation is not clearly understood. The third question in this area is the role of titanium dopants in improved kinetics of hydrogen absorption and desorption in Ti-doped sodium alanates. This study is directed towards addressing the three longstanding questions in this area. Thermodynamic and kinetic pathways for hydrogen desorption in pristine NaAlH4 and formation of Ti-Al alloys in Ti-doped NaAlH 4, are elucidated to understand the underlying mechanisms of hydrogen desorption. Density functional theory

A broadband-sensitive upconverter La(Ga0.5Sc0.5)O3:Er,Ni,Nb for crystalline silicon solar cells

International Nuclear Information System (INIS)

Takeda, Yasuhiko; Mizuno, Shintaro; Luitel, Hom Nath; Tani, Toshihiko

2016-01-01

We have developed an upconverter that significantly broadens the sensitive range, to overcome the shortcoming that conventional Er 3+ -doped upconverters used for crystalline silicon solar cells can utilize only a small portion of the solar spectrum at around 1.55 μm. We have designed the combination of the sensitizers and host material to utilize photons not absorbed by silicon or Er 3+ ions. Ni 2+ ions have been selected as the sensitizers that absorb photons in the wavelength range between the silicon absorption edge (1.1 μm) and the Er 3+ absorption band and transfer the energies to the Er 3+ emitters, with La(Ga,Sc)O 3 as the host material. The Ga to Sc ratio has been optimized to tune the location of the Ni 2+ absorption band for sufficient energy transfer. Co-doping with Nb 5+ ions is needed for charge balance to introduce divalent Ni 2+ ions into the trivalent Ga 3+ and Sc 3+ sites. In addition to 1.45–1.58 μm photons directly absorbed by the Er 3+ ions, we have demonstrated upconversion of 1.1–1.35 μm photons in the Ni 2+ absorption band to 0.98 μm photons, using 10% Er, 0.5% Ni, and 0.5% Nb-doped La(Ga 0.5 Sc 0.5 )O 3 . The broadband-sensitive upconverter developed here can improve conversion efficiency of crystalline silicon solar cells more notably than conventional ones

One-pot synthesis of K-doped g-C3N4 nanosheets with enhanced photocatalytic hydrogen production under visible-light irradiation

Science.gov (United States)

Wang, Yanyun; Zhao, Shuo; Zhang, Yiwei; Fang, Jiasheng; Zhou, Yuming; Yuan, Shenhao; Zhang, Chao; Chen, Wenxia

2018-05-01

Graphite carbon nitride (g-C3N4), as a promising low cost, visible light driven conjugated polymer semiconductor photocatalyst, has attracted wide attentions from researchers. However, low light absorption efficiency and inadequate charge separation limit the potential applications of g-C3N4. This paper exhibits K-doped g-C3N4 prepared by a facile thermal polymerization with KBr as the K source. The experiments of photocatalytic hydrogen evolution demonstrate that KBr content strongly affects the activity of the catalyst. XRD, FT-IR, XPS, SEM, TEM, UV-vis diffuse reflectance spectra, photoluminescence (PL) characterization methods are used to study the effects of potassium on the catalyst performance. The results find that K-modified g-C3N4 has a narrower band gap and enhanced light harvesting properties. Moreover, the photocatalytic hydrogen evolution rate (HER) of the optimized K-doped g-C3N4 nanosheets (10 wt % KBr) reaches 1337.2 μmol g-1h-1, which is about 5.6 times in comparison with that of pure g-C3N4 (239.8 μmol g-1h-1). The doping of the potassium may increase the π-conjugated systems and accelerate the electron transport rate, then improve the photocatalytic properties. Based on the results of the analysis, a possible mechanism is proposed.

Atomic layer deposition of high-mobility hydrogen-doped zinc oxide

NARCIS (Netherlands)

Macco, B.; Knoops, H.C.M.; Verheijen, M.A.; Beyer, W.; Creatore, M.; Kessels, W.M.M.

2017-01-01

In this work, atomic layer deposition (ALD) has been employed to prepare high-mobility H-doped zinc oxide (ZnO:H) films. Hydrogen doping was achieved by interleaving the ZnO ALD cycles with H2 plasma treatments. It has been shown that doping with H2 plasma offers key advantages over traditional

Lithium doping on covalent organic framework-320 for enhancing hydrogen storage at ambient temperature

Energy Technology Data Exchange (ETDEWEB)

Xia, Liangzhi, E-mail: 15004110853@163.com; Liu, Qing

2016-12-15

Density Functional Theory (DFT) combines with grand canonical Monte Carlo (GCMC) simulations are performed to explore the effect of Li doping on the hydrogen storage capability of COF-320. The results show that the interaction energy between the H{sub 2} and the Li-doped COF-320 is about three times higher than that of pristine COF-320. GCMC simulations are employed to study the hydrogen uptake of Li-doped COF-320 at ambient temperature, further confirm that the lithium doping can improve the hydrogen uptake at ambient temperature. Our results demonstrate that Li-doped COFs have good potential in the field of hydrogen storage. - Graphical abstract: Fig. 1. The optimized cluster model used here to represent the COF-320 and possible adsorption sites (A, B, C) for adsorption of metals in the COF-320. The dangling bonds are terminated by H atoms. C, H, and N atoms are shown as gray, white, and blue colors, respectively. Fig. 2. The adsorption isotherm of H{sub 2} in the pristine and Li-doped COF-320 at 298 K. - Highlights: • The binding sites of single and two lithium atoms in COF-320 were studied. • The interaction energy between the H{sub 2} and the Li-doped COF-320 is about three times higher than that of pristine COF-320. • H{sub 2} uptakes on the Li-doped COFs obtain significant improvement at ambient temperature. • Lithium-doping is a successful strategy for improving hydrogen uptake.

Lithium doping on covalent organic framework-320 for enhancing hydrogen storage at ambient temperature

International Nuclear Information System (INIS)

Xia, Liangzhi; Liu, Qing

2016-01-01

Density Functional Theory (DFT) combines with grand canonical Monte Carlo (GCMC) simulations are performed to explore the effect of Li doping on the hydrogen storage capability of COF-320. The results show that the interaction energy between the H 2 and the Li-doped COF-320 is about three times higher than that of pristine COF-320. GCMC simulations are employed to study the hydrogen uptake of Li-doped COF-320 at ambient temperature, further confirm that the lithium doping can improve the hydrogen uptake at ambient temperature. Our results demonstrate that Li-doped COFs have good potential in the field of hydrogen storage. - Graphical abstract: Fig. 1. The optimized cluster model used here to represent the COF-320 and possible adsorption sites (A, B, C) for adsorption of metals in the COF-320. The dangling bonds are terminated by H atoms. C, H, and N atoms are shown as gray, white, and blue colors, respectively. Fig. 2. The adsorption isotherm of H 2 in the pristine and Li-doped COF-320 at 298 K. - Highlights: • The binding sites of single and two lithium atoms in COF-320 were studied. • The interaction energy between the H 2 and the Li-doped COF-320 is about three times higher than that of pristine COF-320. • H 2 uptakes on the Li-doped COFs obtain significant improvement at ambient temperature. • Lithium-doping is a successful strategy for improving hydrogen uptake.

Erbium-doped fiber ring laser with SMS modal interferometer for hydrogen sensing

Science.gov (United States)

Zhang, Ya-nan; Zhang, Lebin; Han, Bo; Peng, Huijie; Zhou, Tianmin; Lv, Ri-qing

2018-06-01

A hydrogen sensor based on erbium-doped fiber ring laser with modal interferometer is proposed. A single mode-multimode-single mode (SMS) modal interferometer structure coated with Pd/WO3 film is used as the sensing head, due to that it is easy to be fabricated and low cost. The sensing structure is inserted into an erbium-doped fiber ring laser in order to solve the problem of spectral confusion and improve the detection limit of the hydrogen sensor based on the SMS modal interferometer. The SMS sensing structure is acted as a fiber band-pass filter. When hydrogen concentration around the sensor is changed, it will induce the refractive index and strain variations of the Pd/WO3 film, and then shift the resonant spectrum of the SMS modal interferometer as well as the laser wavelength of the fiber ring laser. Therefore, the hydrogen concentration can be measured by monitoring the wavelength shift of the laser, which has high intensity and narrow full width half maximum. Experimental results demonstrate that the sensor has high sensitivity of 1.23 nm/%, low detection limit of 0.017%, good stability and excellent repeatability.

Electrochemical Hydrogen Storage in Facile Synthesized Co@N-Doped Carbon Nanoparticle Composites.

Science.gov (United States)

Zhou, Lina; Qu, Xiaosheng; Zheng, Dong; Tang, Haolin; Liu, Dan; Qu, Deyang; Xie, ZhiZhong; Li, Junsheng; Qu, Deyu

2017-11-29

A Co@nitrogen-doped carbon nanoparticle composite was synthesized via a facile molecular self-assembling procedure. The material was used as the host for the electrochemical storage of hydrogen. The hydrogen storage capacity of the material was over 300 mAh g -1 at a rate of 100 mAg -1 . It also exhibited superior stability for storage of hydrogen, high rate capability, and good cyclic life. Hybridizing metallic cobalt nanoparticle with nitrogen-doped mesoporous carbon is found to be a good approach for the electrochemical storage of hydrogen.

Improving hydrogen storage in Ni-doped carbon nanospheres

Energy Technology Data Exchange (ETDEWEB)

Zubizarreta, L.; Menendez, J.A.; Pis, J.J.; Arenillas, A. [Instituto Nacional del Carbon, CSIC, Apartado 73, 33080 Oviedo (Spain)

2009-04-15

The effect of nickel distribution and content in Ni-doped carbon nanospheres on hydrogen storage capacity under conditions of moderate temperature and pressure was studied. It was found that the nickel distribution, obtained by using different doping techniques and conditions, has a noticeable influence on hydrogen storage capacity. The samples with the most homogeneous nickel distribution, obtained by pre-oxidising the carbon nanospheres, displayed the highest storage capacity. In addition, storage capacity is influenced by the amount of nickel. It was found a higher storage capacity in samples containing 5 wt.% of Ni. This is due to the greater interactions between the nickel and the support that produce a higher activation of the solid through a spillover effect. (author)

Photocatalytic hydrogen generation enhanced by band gap narrowing and improved charge carrier mobility in AgTaO3 by compensated co-doping.

Science.gov (United States)

Li, Min; Zhang, Junying; Dang, Wenqiang; Cushing, Scott K; Guo, Dong; Wu, Nianqiang; Yin, Penggang

2013-10-14

The correlation of the electronic band structure with the photocatalytic activity of AgTaO3 has been studied by simulation and experiments. Doping wide band gap oxide semiconductors usually introduces discrete mid-gap states, which extends the light absorption but has limited benefit for photocatalytic activity. Density functional theory (DFT) calculations show that compensated co-doping in AgTaO3 can overcome this problem by increasing the light absorption and simultaneously improving the charge carrier mobility. N/H and N/F co-doping can delocalize the discrete mid-gap states created by sole N doping in AgTaO3, which increases the band curvature and the electron-to-hole effective mass ratio. In particular, N/F co-doping creates a continuum of states that extend the valence band of AgTaO3. N/F co-doping thus improves the light absorption without creating the mid-gap states, maintaining the necessary redox potentials for water splitting and preventing from charge carrier trapping. The experimental results have confirmed that the N/F-codoped AgTaO3 exhibits a red-shift of the absorption edge in comparison with the undoped AgTaO3, leading to remarkable enhancement of photocatalytic activity toward hydrogen generation from water.

Simple Hydrogen Plasma Doping Process of Amorphous Indium Gallium Zinc Oxide-Based Phototransistors for Visible Light Detection.

Science.gov (United States)

Kang, Byung Ha; Kim, Won-Gi; Chung, Jusung; Lee, Jin Hyeok; Kim, Hyun Jae

2018-02-28

A homojunction-structured amorphous indium gallium zinc oxide (a-IGZO) phototransistor that can detect visible light is reported. The key element of this technology is an absorption layer composed of hydrogen-doped a-IGZO. This absorption layer is fabricated by simple hydrogen plasma doping, and subgap states are induced by increasing the amount of hydrogen impurities. These subgap states, which lead to a higher number of photoexcited carriers and aggravate the instability under negative bias illumination stress, enabled the detection of a wide range of visible light (400-700 nm). The optimal condition of the hydrogen-doped absorption layer (HAL) is fabricated at a hydrogen partial pressure ratio of 2%. As a result, the optimized a-IGZO phototransistor with the HAL exhibits a high photoresponsivity of 1932.6 A/W, a photosensitivity of 3.85 × 10 6 , and a detectivity of 6.93 × 10 11 Jones under 635 nm light illumination.

Fluorescence properties of novel near-infrared phosphor CaSc{sub 2}O{sub 4}:Ce{sup 3+}, Nd{sup 3+}

Energy Technology Data Exchange (ETDEWEB)

Meng, J.X., E-mail: tmjx@jnu.edu.c [Department of Chemistry, Jinan University, Guangzhou 510632 (China); Institute of Nanochemistry, Jinan University, Guangzhou 510632 (China); Zhang, F.J.; Peng, W.F.; Wan, W.J.; Xiao, Q.L.; Chen, Q.Q.; Cao, L.W. [Department of Chemistry, Jinan University, Guangzhou 510632 (China); Wang, Z.L. [School of Chemistry and Biotechnology, Yunnan Nationalities University, Kunming 650031 (China)

2010-10-15

Research highlights: Novel near-infrared (NIR) phosphor, CaSc{sub 2}O{sub 4}:Ce{sup 3+}, Nd{sup 3+}, was synthesized. The phosphor gives strong Nd{sup 3+} characteristic NIR emissions in the range of 880-930 nm. The NIR emission intensity gets a 200 times enhancement benefited from the efficient energy transfer from a co-doped Ce{sup 3+}. The energy transfer mechanism was also briefly based on detailed investigation on spectrum and fluorescence lifetime. - Abstract: Novel near-infrared (NIR) phosphor, CaSc{sub 2}O{sub 4}:Ce{sup 3+}, Nd{sup 3+}, was synthesized by co-precipitation method followed by firing at 1300 {sup o}C in reduced atmosphere. When irradiated with blue light, the phosphor gives strong Nd{sup 3+} characteristic NIR emissions in the range of 880-930 nm. The NIR emission intensity gets a 200 times enhancement by co-doping of Ce{sup 3+}. Detailed investigation on spectrum and fluorescence lifetimes indicated the NIR luminescence enhancement is obtained from an energy transfer process. The process initiates with efficient absorption of blue light by Ce{sup 3+} ions via an allowed 4f-5d transition, follow by efficient energy transfer from Ce{sup 3+} to Nd{sup 3+}, and emitting strong Nd{sup 3+} characteristic fluorescence.

Tritium-doping enhancement of polystyrene by ultraviolet laser and hydrogen plasma irradiation for laser fusion experiments

Energy Technology Data Exchange (ETDEWEB)

Iwasa, Yuki, E-mail: iwasa-y@ile.osaka-u.ac.jp [Institute of Laser Engineering, Osaka University, 2-6 Yamadaoka, Suita, Osaka 565-0871 (Japan); Yamanoi, Kohei; Iwano, Keisuke; Empizo, Melvin John F.; Arikawa, Yasunobu; Fujioka, Shinsuke; Sarukura, Nobuhiko; Shiraga, Hiroyuki; Takagi, Masaru; Norimatsu, Takayoshi; Azechi, Hiroshi [Institute of Laser Engineering, Osaka University, 2-6 Yamadaoka, Suita, Osaka 565-0871 (Japan); Noborio, Kazuyuki; Hara, Masanori; Matsuyama, Masao [Hydrogen Isotope Research Center, Organization for Promotion of Research, University of Toyama, 3190 Gofuku, Toyama 930-8555 (Japan)

2016-11-15

Highlights: • Tritium-doped polystyrene films are fabricated by the Wilzbach method with UV laser and hydrogen plasma irradiation. • The 266-nm laser-irradiated, 355-nm laser-irradiated, and hydrogen plasma-irradiated polystyrene films exhibit higher PSL intensities and specific radioactivities than the non-irradiated sample. • Tritium doping by UV laser irradiation can be largely affected by the laser wavelength because of polystyrene’s absorption. • Hydrogen plasma irradiation results to a more uniform doping concentration even at low partial pressure and short irradiation time. • UV laser and plasma irradiations can be utilized to fabricate tritium-doped polystyrene shell targets for future laser fusion experiments. - Abstract: We investigate the tritium-doping enhancement of polystyrene by ultraviolet (UV) laser and hydrogen plasma irradiation. Tritium-doped polystyrene films are fabricated by the Wilzbach method with UV laser and hydrogen plasma. The 266-nm laser-irradiated, 355-nm laser-irradiated, and hydrogen plasma-irradiated polystyrene films exhibit higher PSL intensities and specific radioactivities than the non-irradiated sample. Tritium doping by UV laser irradiation can be largely affected by the laser wavelength because of polystyrene’s absorption. In addition, UV laser irradiation is more localized and concentrated at the spot of laser irradiation, while hydrogen plasma irradiation results to a more uniform doping concentration even at low partial pressure and short irradiation time. Both UV laser and plasma irradiations can nevertheless be utilized to fabricate tritium-doped polystyrene targets for future laser fusion experiments. With a high doping rate and efficiency, a 1% tritium-doped polystyrene shell target having 7.6 × 10{sup 11} Bq g{sup −1} specific radioactivity can be obtained at a short period of time thereby decreasing tritium consumption and safety management costs.

Two anionically derivatized scandium oxoselenates(IV): ScF[SeO3] and Sc2O2[SeO3

Science.gov (United States)

Greiner, Stefan; Chou, Sheng-Chun; Schleid, Thomas

2017-02-01

Scandium fluoride oxoselenate(IV) ScF[SeO3] and scandium oxide oxoselenate(IV) Sc2O2[SeO3] could be synthesized through solid-state reactions. ScF[SeO3] was obtained phase-pure, by reacting mixtures of Sc2O3, ScF3 and SeO2 (molar ratio: 1:1:3) together with CsBr as fluxing agent in corundum crucibles embedded into evacuated glassy silica ampoules after firing at 700 °C for seven days. Sc2O2[SeO3] first emerged as by-product during the attempts to synthesize ScCl[SeO3] following aforementioned synthesis route and could later be reproduced from appropriate Sc2O3/SeO3 mixtures. ScF[SeO3] crystallizes monoclinically in space group P21/m with a=406.43(2), b =661.09(4), c=632.35(4) pm, β=93.298(3)° and Z=2. Sc2O2[SeO3] also crystallizes in the monoclinic system, but in space group P21/n with a=786.02(6), b=527.98(4), c=1086.11(8) pm, β=108.672(3)° for Z=4. The crystal structures of both compounds are strongly influenced by the stereochemically active lone pairs of the ψ1-tetrahedral [SeO3]2- anions. They also show partial structures, where the derivatizing F- or O2- anions play an important role. For ScF[SeO3] chains of the composition 2+∞ 1[FS c 2 / 2 ] form from connected [FSc2]5+ dumbbells, while [OSc3]7+ pyramids and [OSc4]10+ tetrahedra units are condensed to layers according to 2+ ∞ 2[O2Sc2 ] in Sc2O2[SeO3].

Ionic conductivity of Ca and Mg doped NdGdZr1.95Sc0.05O7

International Nuclear Information System (INIS)

Anithakumari, P.; Mandal, B.P.; Grover, V.; Tyagi, A.K.; Mishra, A.K.

2014-01-01

The ionic conductivity of pyrochlore based materials makes them promising candidates for fuel-cell applications where high ionic conductivity and low activation energy are desired. Earlier it has been reported that 5%Sc doped GdNdZr 2 O 7 shows highest ionic conductivity. In this present work, an attempt has been made to further increase the oxygen vacancy concentration by the incorporation of Ca 2+ and Mg 2+ ions at A site of NdGdZr 1.95 Sc 0.05 O 7 (NGZS)

Effect of nitrogen doping of graphene oxide on hydrogen and hydroxyl adsorption

Energy Technology Data Exchange (ETDEWEB)

Min, Byeong June; Jeong, Hae Kyung [Daegu University, Kyungsan (Korea, Republic of)

2014-05-15

We investigate how nitrogen-doping affects the hydrogen (H) and the hydroxyl (OH) adsorption on graphene oxide (GO) and on nitrogen-doped GO (NGO) via pseudopotential plane wave density functional calculations within the local spin density approximation. We find that the nitrogen doping brings about drastic changes in the hydrogen and the hydroxyl adsorption energetics, but its effects depend sensitively on the nitrogen configuration in NGO. The H and the OH adsorption energies are comparable only for pyrrolic NGO. In GO and quarternary NGO, the H adsorption energy is greater than the OH adsorption energy while the trend is reversed in pyridinic NGO. Also, the OH adsorption process is less affected by nitrogen-doping than the H adsorption is.

Conductive Boron-Doped Graphene as an Ideal Material for Electrocatalytically Switchable and High-Capacity Hydrogen Storage.

Science.gov (United States)

Tan, Xin; Tahini, Hassan A; Smith, Sean C

2016-12-07

Electrocatalytic, switchable hydrogen storage promises both tunable kinetics and facile reversibility without the need for specific catalysts. The feasibility of this approach relies on having materials that are easy to synthesize, possessing good electrical conductivities. Graphitic carbon nitride (g-C 4 N 3 ) has been predicted to display charge-responsive binding with molecular hydrogen-the only such conductive sorbent material that has been discovered to date. As yet, however, this conductive variant of graphitic carbon nitride is not readily synthesized by scalable methods. Here, we examine the possibility of conductive and easily synthesized boron-doped graphene nanosheets (B-doped graphene) as sorbent materials for practical applications of electrocatalytically switchable hydrogen storage. Using first-principle calculations, we find that the adsorption energy of H 2 molecules on B-doped graphene can be dramatically enhanced by removing electrons from and thereby positively charging the adsorbent. Thus, by controlling charge injected or depleted from the adsorbent, one can effectively tune the storage/release processes which occur spontaneously without any energy barriers. At full hydrogen coverage, the positively charged BC 5 achieves high storage capacities up to 5.3 wt %. Importantly, B-doped graphene, such as BC 49 , BC 7 , and BC 5 , have good electrical conductivity and can be easily synthesized by scalable methods, which positions this class of material as a very good candidate for charge injection/release. These predictions pave the route for practical implementation of electrocatalytic systems with switchable storage/release capacities that offer high capacity for hydrogen storage.

Methyllithium-Doped Naphthyl-Containing Conjugated Microporous Polymer with Enhanced Hydrogen Storage Performance.

Science.gov (United States)

Xu, Dan; Sun, Lei; Li, Gang; Shang, Jin; Yang, Rui-Xia; Deng, Wei-Qiao

2016-06-01

Hydrogen storage is a primary challenge for using hydrogen as a fuel. With ideal hydrogen storage kinetics, the weak binding strength of hydrogen to sorbents is the key barrier to obtain decent hydrogen storage performance. Here, we reported the rational synthesis of a methyllithium-doped naphthyl-containing conjugated microporous polymer with exceptional binding strength of hydrogen to the polymer guided by theoretical simulations. Meanwhile, the experimental results showed that isosteric heat can reach up to 8.4 kJ mol(-1) and the methyllithium-doped naphthyl-containing conjugated microporous polymer exhibited an enhanced hydrogen storage performance with 150 % enhancement compared with its counterpart naphthyl-containing conjugated microporous polymer. These results indicate that this strategy provides a direction for design and synthesis of new materials that meet the US Department of Energy (DOE) hydrogen storage target. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Growth of boron doped hydrogenated nanocrystalline cubic silicon carbide (3C-SiC) films by Hot Wire-CVD

Energy Technology Data Exchange (ETDEWEB)

Pawbake, Amit [School of Energy Studies, Savitribai Phule Pune University, Pune 411 007 (India); Tata Institute of Fundamental Research, Colaba, Mumbai 400 005 (India); Mayabadi, Azam; Waykar, Ravindra; Kulkarni, Rupali; Jadhavar, Ashok [School of Energy Studies, Savitribai Phule Pune University, Pune 411 007 (India); Waman, Vaishali [Modern College of Arts, Science and Commerce, Shivajinagar, Pune 411 005 (India); Parmar, Jayesh [Tata Institute of Fundamental Research, Colaba, Mumbai 400 005 (India); Bhattacharyya, Somnath [Department of Metallurgical and Materials Engineering, IIT Madras, Chennai 600 036 (India); Ma, Yuan‐Ron [Department of Physics, National Dong Hwa University, Hualien 97401, Taiwan (China); Devan, Rupesh; Pathan, Habib [Department of Physics, Savitribai Phule Pune University, Pune 411007 (India); Jadkar, Sandesh, E-mail: sandesh@physics.unipune.ac.in [Department of Physics, Savitribai Phule Pune University, Pune 411007 (India)

2016-04-15

Highlights: • Boron doped nc-3C-SiC films prepared by HW-CVD using SiH{sub 4}/CH{sub 4}/B{sub 2}H{sub 6}. • 3C-Si-C films have preferred orientation in (1 1 1) direction. • Introduction of boron into SiC matrix retard the crystallanity in the film structure. • Film large number of SiC nanocrystallites embedded in the a-Si matrix. • Band gap values, E{sub Tauc} and E{sub 04} (E{sub 04} > E{sub Tauc}) decreases with increase in B{sub 2}H{sub 6} flow rate. - Abstract: Boron doped nanocrystalline cubic silicon carbide (3C-SiC) films have been prepared by HW-CVD using silane (SiH{sub 4})/methane (CH{sub 4})/diborane (B{sub 2}H{sub 6}) gas mixture. The influence of boron doping on structural, optical, morphological and electrical properties have been investigated. The formation of 3C-SiC films have been confirmed by low angle XRD, Raman spectroscopy, X-ray photoelectron spectroscopy (XPS), Fourier transform infra-red (FTIR) spectroscopy and high resolution-transmission electron microscopy (HR-TEM) analysis whereas effective boron doping in nc-3C-SiC have been confirmed by conductivity, charge carrier activation energy, and Hall measurements. Raman spectroscopy and HR-TEM analysis revealed that introduction of boron into the SiC matrix retards the crystallanity in the film structure. The field emission scanning electron microscopy (FE-SEM) and non contact atomic force microscopy (NC-AFM) results signify that 3C-SiC film contain well resolved, large number of silicon carbide (SiC) nanocrystallites embedded in the a-Si matrix having rms surface roughness ∼1.64 nm. Hydrogen content in doped films are found smaller than that of un-doped films. Optical band gap values, E{sub Tauc} and E{sub 04} decreases with increase in B{sub 2}H{sub 6} flow rate.

Oxygen- and Lithium-Doped Hybrid Boron-Nitride/Carbon Networks for Hydrogen Storage.

Science.gov (United States)

Shayeganfar, Farzaneh; Shahsavari, Rouzbeh

2016-12-20

Hydrogen storage capacities have been studied on newly designed three-dimensional pillared boron nitride (PBN) and pillared graphene boron nitride (PGBN). We propose these novel materials based on the covalent connection of BNNTs and graphene sheets, which enhance the surface and free volume for storage within the nanomaterial and increase the gravimetric and volumetric hydrogen uptake capacities. Density functional theory and molecular dynamics simulations show that these lithium- and oxygen-doped pillared structures have improved gravimetric and volumetric hydrogen capacities at room temperature, with values on the order of 9.1-11.6 wt % and 40-60 g/L. Our findings demonstrate that the gravimetric uptake of oxygen- and lithium-doped PBN and PGBN has significantly enhanced the hydrogen sorption and desorption. Calculations for O-doped PGBN yield gravimetric hydrogen uptake capacities greater than 11.6 wt % at room temperature. This increased value is attributed to the pillared morphology, which improves the mechanical properties and increases porosity, as well as the high binding energy between oxygen and GBN. Our results suggest that hybrid carbon/BNNT nanostructures are an excellent candidate for hydrogen storage, owing to the combination of the electron mobility of graphene and the polarized nature of BN at heterojunctions, which enhances the uptake capacity, providing ample opportunities to further tune this hybrid material for efficient hydrogen storage.

Proton-oxygen conductivity in substituted perovskites ATi0.95Mo0.05O3-α (A = Ca, Sr, Ba; M = Sc, Mg) in the reducing hydrogen-containing atmospheres

International Nuclear Information System (INIS)

Gorelov, V.P.; Balakireva, V.B.; Sharova, N.V.

1999-01-01

Electric conductivity depending on temperature, oxygen partial pressure, as well as the number of t i ion transfer and transfer hydrogen numbers in the perovskites ATi 0.95 Mo 0.05 O 3-α (A = Ca, Sr, Ba; M = Sc, Mg) in reducing hydrogen-containing atmospheres in the temperature range of 450-850 deg C have been measured. With the temperature decrease t i increases reaching 1.0 at a temperature of 550 deg C for all compositions. Proton conductivity under conditions of assumed concomitant transfer of either O 2- or OH - has been ascertained [ru

A computational study on the hydrogen adsorption capacity of various lithium-doped boron hydrides.

Science.gov (United States)

Pan, Sudip; Giri, Santanab; Chattaraj, Pratim K

2012-02-05

An aromatic boron hydride B(3)H(3)(2-) and its various Li/Li(+) doped isomers have been studied at the B3LYP/6-311+G(d) and M06/6-311+G(d) levels of theory to assess their hydrogen storage potential. Different types of interaction energies, reaction enthalpies and reaction electrophilicities associated with the hydrogen adsorption process suggest that B(3)H(3)(2-) itself and some of its Li-decorated analogues may turn out to be effective hydrogen storage material. Nucleus independent chemical shift and conceptual density functional theory based reactivity descriptors lend additional support. The temperature-pressure phase diagram identifies the temperature-pressure zone where the reaction Gibbs free energy for the hydrogen adsorption is negative making it a thermodynamically feasible process. Copyright © 2011 Wiley Periodicals, Inc.

Photochemical Hydrogen Doping Induced Embedded Two-Dimensional Metallic Channel Formation in InGaZnO at Room Temperature.

Science.gov (United States)

Kim, Myeong-Ho; Lee, Young-Ahn; Kim, Jinseo; Park, Jucheol; Ahn, Seungbae; Jeon, Ki-Joon; Kim, Jeong Won; Choi, Duck-Kyun; Seo, Hyungtak

2015-10-27

The photochemical tunability of the charge-transport mechanism in metal-oxide semiconductors is of great interest since it may offer a facile but effective semiconductor-to-metal transition, which results from photochemically modified electronic structures for various oxide-based device applications. This might provide a feasible hydrogen (H)-radical doping to realize the effectively H-doped metal oxides, which has not been achieved by thermal and ion-implantation technique in a reliable and controllable way. In this study, we report a photochemical conversion of InGaZnO (IGZO) semiconductor to a transparent conductor via hydrogen doping to the local nanocrystallites formed at the IGZO/glass interface at room temperature. In contrast to thermal or ionic hydrogen doping, ultraviolet exposure of the IGZO surface promotes a photochemical reaction with H radical incorporation to surface metal-OH layer formation and bulk H-doping which acts as a tunable and stable highly doped n-type doping channel and turns IGZO to a transparent conductor. This results in the total conversion of carrier conduction property to the level of metallic conduction with sheet resistance of ∼16 Ω/□, room temperature Hall mobility of 11.8 cm(2) V(-1) sec(-1), the carrier concentration at ∼10(20) cm(-3) without any loss of optical transparency. We demonstrated successful applications of photochemically highly n-doped metal oxide via optical dose control to transparent conductor with excellent chemical and optical doping stability.

A broadband-sensitive upconverter La(Ga{sub 0.5}Sc{sub 0.5})O{sub 3}:Er,Ni,Nb for crystalline silicon solar cells

Energy Technology Data Exchange (ETDEWEB)

Takeda, Yasuhiko, E-mail: takeda@mosk.tytlabs.co.jp; Mizuno, Shintaro; Luitel, Hom Nath; Tani, Toshihiko [Toyota Central Research and Development Laboratories, Inc., 41-1 Yokomichi, Nagakute, Aichi 480-1192 (Japan)

2016-01-25

We have developed an upconverter that significantly broadens the sensitive range, to overcome the shortcoming that conventional Er{sup 3+}-doped upconverters used for crystalline silicon solar cells can utilize only a small portion of the solar spectrum at around 1.55 μm. We have designed the combination of the sensitizers and host material to utilize photons not absorbed by silicon or Er{sup 3+} ions. Ni{sup 2+} ions have been selected as the sensitizers that absorb photons in the wavelength range between the silicon absorption edge (1.1 μm) and the Er{sup 3+} absorption band and transfer the energies to the Er{sup 3+} emitters, with La(Ga,Sc)O{sub 3} as the host material. The Ga to Sc ratio has been optimized to tune the location of the Ni{sup 2+} absorption band for sufficient energy transfer. Co-doping with Nb{sup 5+} ions is needed for charge balance to introduce divalent Ni{sup 2+} ions into the trivalent Ga{sup 3+} and Sc{sup 3+} sites. In addition to 1.45–1.58 μm photons directly absorbed by the Er{sup 3+} ions, we have demonstrated upconversion of 1.1–1.35 μm photons in the Ni{sup 2+} absorption band to 0.98 μm photons, using 10% Er, 0.5% Ni, and 0.5% Nb-doped La(Ga{sub 0.5}Sc{sub 0.5})O{sub 3}. The broadband-sensitive upconverter developed here can improve conversion efficiency of crystalline silicon solar cells more notably than conventional ones.

Hydrogen storage enhanced in Li-doped carbon replica of zeolites: a possible route to achieve fuel cell demand.

Science.gov (United States)

Roussel, Thomas; Bichara, Christophe; Gubbins, Keith E; Pellenq, Roland J-M

2009-05-07

We first report the atomistic grand canonical Monte Carlo simulations of the synthesis of two realistic ordered microporous carbon replica in two siliceous forms of faujasite zeolite (cubic Y-FAU and hexagonal EMT). Atomistic simulations of hydrogen adsorption isotherms in these two carbon structures and their Li-doped composites were carried out to determine their storage capacities at 77 and 298 K. We found that these new forms of carbon solids and their Li-doped versions show very attractive hydrogen storage capacities at 77 and 298 K, respectively. However, for a filling pressure of 300 bars and at room temperature, bare carbons do not show advantageous performances compared to a classical gas cylinder despite of their crystalline micropore network. In comparison, Li-doped nanostructures provide reversible gravimetric and volumetric hydrogen storage capacities twice larger (3.75 wt % and 33.7 kg/m(3)). The extreme lattice stiffness of their skeleton will prevent them from collapsing under large external applied pressure, an interesting skill compared to bundle of carbon nanotubes, and metal organic frameworks (MOFs). These new ordered composites are thus very promising materials for hydrogen storage issues by contrast with MOFs.

Proton and oxide ion conductivity of doped LaScO3

DEFF Research Database (Denmark)

Lybye, D.; Bonanos, N.

1999-01-01

. At temperatures below 800 degrees C and low partial pressure of oxygen, proton conduction was dominant. Above this temperature, the ionic conductivity is dominated by oxide ion transport. The protonic transport number was estimated from the conductivities measured in dry and in water-moisturised gas. An isotope......The conductivity of La0.9Sr0.1Sc0.9Mg0.1O3 has been studied by impedance spectroscopy in controlled atmospheres. The material was found to be a mixed conductor with p-type conduction at high oxygen partial pressures and a combined proton and oxide ion conductor at low oxygen partial pressures...

In Situ Fluorine Doping of TiO2 Superstructures for Efficient Visible-Light Driven Hydrogen Generation.

Science.gov (United States)

Zhang, Peng; Tachikawa, Takashi; Fujitsuka, Mamoru; Majima, Tetsuro

2016-03-21

With the aid of breakthroughs in nanoscience and nanotechnology, it is imperative to develop metal oxide semiconductors through visible light-driven hydrogen generation. In this study, TiOF2 was incorporated as an n-type F-dopant source to TiO2 mesocrystals (TMCs) with visible-light absorption during the topotactic transformation. The crystal growth, structural change, and dynamic morphological evolution, from the initial intermediate NH4 TiOF3 to HTiOF3, TiOF2, and F-doped TMCs, were verified through in situ temperature-dependent techniques to elucidate the doping mechanism from intermediate TiOF2. The visible-light efficiencies of photocatalytic hydrogen were dependent on the contents of the dopant as compared with the pure TMC and a controled reference. Using femtosecond time-resolved diffuse reflectance spectroscopy, the charge-transfer dynamics were monitored to confirm the improvement of charge separation after doping. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Toxicity, tissue distribution and excretion of 46ScCl3 and 46Sc-EDTA in mice

International Nuclear Information System (INIS)

Lachine, E.E.; Noujaim, A.A.; Ediss, C.; Wiebe, L.I.

1976-01-01

The acute toxicity, differential distribution in tissue, and elimination of ScCl 3 , 46 ScCl 3 , Sc-EDTA and 46 Sc-EDTA, in mice, has been investigated. The LD 50 sup(24hr) doses for ScCl 3 were 440 and 24 mg kg -1 respectively after intraperitioneal and intravenous injection, and 720 and 108 mg kg -1 respectively for Sc-EDTA. 46 ScCl 3 was extensively deposited in the liver and the spleen. 46 Sc-EDTA was rapidly taken up by the kidney with subsequent elimation via the urine. While-body desaturation kinetics for 46 Sc-EDTA were found to fit a three compartmental model. The fast elimination phase (T1/2 = 12.75 min; K = 0.05540 min -1 ) accounted for 74.6% of the dose; the intermediate phase (T1/2 = 40.2 min; K = 0.01722 min -1 ) for 21.8%, and the slow (T1/2 = 5351 min; K = 0.00013 min -1 ) for 3.6% of the dose. (author)

Lanthanide-doped Na xScF 3+ x nanocrystals: Crystal structure evolution and multicolor tuning

KAUST Repository

Teng, Xue; Zhu, Yihan; Wei, Wei; Wang, Shuchao; Huang, Jingfeng; Naccache, Rafik; Hu, Wenbo; Tok, Alfred Iing Yoong; Han, Yu; Zhang, Qichun; Fan, Quli; Huang, Wei; Capobianco, John A.; Huang, Ling

2012-01-01

Rare-earth-based nanomaterials have recently drawn considerable attention because of their unique energy upconversion (UC) capabilities. However, studies of Sc 3+-based nanomaterials are still absent. Herein we report the synthesis and fine control

Can Cu(II) ions be doped into the crystal structure of potassium hydrogen tartrate?

OpenAIRE

Srinivasan, Bikshandarkoil R.; Remesh, H.

2015-01-01

The differing binding preferences of the hydrogen tartrate ligand (HC4H4O6)- namely {\\mu}7-octadentate mode for potassium ion and bidentate mode for cupric ion rules out the doping (incorporation) of any Cu(II) ion into the crystal structure of potassium hydrogen tartrate. Hence, the claim of growth of copper doped potassium hydrogen tartrate viz. K0.96Cu0.04C4H5O6 by Mathivanan and Haris, Indian J Pure App Phys 51 (2013) 851-859 is untenable.

Metal-doped sodium aluminium hydrides as potential new hydrogen storage materials

Energy Technology Data Exchange (ETDEWEB)

Bogdanovic, B. [Max-Planck-Institut fuer Kohlenforschung, Muelheim an der Ruhr (Germany); Brand, R.A. [Department of Physics, Gerhard-Mercator-Universitaet GH Duisburg, D-47048, Duisburg (Germany); Marjanovic, A.; Schwickardi, M.; Toelle, J. [Max-Planck-Institut fuer Kohlenforschung, Kaiser-Wilhelm-Platz 1, D-45470, Muelheim an der Ruhr (Germany)

2000-04-28

Thermodynamics and kinetics of the reversible dissociation of metal-doped NaAlH{sub 4} as a hydrogen (or heat) storage system have been investigated in some detail. The experimentally determined enthalpies for the first (3.7 wt% of H) and the second dissociation step of Ti-doped NaAlH{sub 4} (3.0 wt% H) of 37 and 47 kJ/mol are in accordance with low and medium temperature reversible metal hydride systems, respectively. Through variation of NaAlH{sub 4} particle sizes, catalysts (dopants) and doping procedures, kinetics as well as the cyclization stability within cycle tests have been substantially improved with respect to the previous status [B. Bogdanovic, M. Schwickardi (1997)]. In particular, using combinations of Ti and Fe compounds as dopants, a cooperative (synergistic) catalytic effect of the metals Ti and Fe in enhancing rates of both de- and rehydrogenation of Ti/Fe-doped NaAlH{sub 4} within cycle tests, reaching a constant storage capacity of {proportional_to}4 wt% H{sub 2}, has been demonstrated. By means of {sup 57}Fe Moessbauer spectroscopy of the Ti/Fe-doped NaAlH{sub 4} before and throughout a cycle test, it has been ascertained that (1) during the doping procedure, nanosize metallic Fe particles are formed from the doping agent Fe(OEt){sub 2} and (2) already after the first dehydrogenation, the nanosize Fe particles with NaAlH{sub 4} present are probably transformed into an Fe-Al-alloy which throughout the cycle test remains practically unchanged. (orig.)

Quantitative estimation of hydrogen concentration on the Ni3Al specimens surface in the process of hydrogen release

International Nuclear Information System (INIS)

Katano, Gen; Sano, Shogo; Saito, Hideo; Mori, Minoru

2000-01-01

The method to calculate the hydrogen concentration in metal specimens is given by tritium counts with the liquid scintillation counter. As segments to measure, Ni 3 Al intermetallic compound crystals were used. Tritium was charged to crystals with the method of cathode charging. The charged tritium was transported by diffusion and released from specimen surface. The tritium releasing rate was calculated from the increasing rate of tritium activity. Then the concentration of hydrogen at the surface was calculated from tritium counts. The outcome showed that the hydrogen concentration decreases at specimens surface by elapsed time. Then, the behavior of tritium diffusion was affected by doped boron (up to 0.235 atom% B and 0.470 atom% B) in Ni 3 Al crystals. As the amount of boron increased, the tritium diffusion coefficient decreased. And the hydrogen concentration varied with the amount of boron. After passing enough time, the hydrogen concentration in crystals with boron was much larger than the one without boron. Since it is very likely that the hydrogen concentration is affected by the number of hydrogen sites in the crystal, it is obvious judging by these phenomena, that by doping boron, numbers of hydrogen trapping sites were created. As the hydrogen distribution becomes homogenous after passing enough time, it is possible to measure the hydrogen concentration in all the crystals from β-ray counts at specimens surface. (author)

Electric-field gradients at Ta impurities in Sc{sub 2}O{sub 3} semiconductor

Energy Technology Data Exchange (ETDEWEB)

Richard, Diego, E-mail: richard@fisica.unlp.edu.ar [Departamento de Fisica e Instituto de Fisica La Plata (IFLP, CONICET La Plata), Facultad de Ciencias Exactas, Universidad Nacional de La Plata, CC 67, 1900 La Plata, Argentina. (Argentina); Munoz, Emiliano L. [Departamento de Fisica e Instituto de Fisica La Plata (IFLP, CONICET La Plata), Facultad de Ciencias Exactas, Universidad Nacional de La Plata, CC 67, 1900 La Plata, Argentina. (Argentina); Errico, Leonardo A. [Departamento de Fisica e Instituto de Fisica La Plata (IFLP, CONICET La Plata), Facultad de Ciencias Exactas, Universidad Nacional de La Plata, CC 67, 1900 La Plata, Argentina. (Argentina); Universidad Nacional del Noroeste Bonaerense (UNNOBA), Monteagudo 2772, 2700 Pergamino, Argentina. (Argentina); Renteria, Mario [Departamento de Fisica e Instituto de Fisica La Plata (IFLP, CONICET La Plata), Facultad de Ciencias Exactas, Universidad Nacional de La Plata, CC 67, 1900 La Plata, Argentina. (Argentina)

2012-08-15

In this work we present an ab initio study of Ta-doped Sc{sub 2}O{sub 3} semiconductor. Calculations were performed at dilute Ta impurities located at both cationic sites of the host structure, using the Augmented Plane Wave plus Local Orbitals (APW+lo) method. The structural atomic relaxations and the electric-field gradients (EFG) were studied for different charge states of the cell in order to simulate different ionization states of the double-donor Ta impurity. From the results for the EFG tensor at Ta impurity sites and the comparison with experimental results obtained using the Time-Differential {gamma}-{gamma} Perturbed-Angular-Correlations technique we could determined the structural distortions induced by the Ta impurity and the electronic structure of the doped-semiconductor.

Determination of Sc and Th in ScI3-NaI-ThI4 sample

International Nuclear Information System (INIS)

Yuan Hui; Yang Zhihong

1999-01-01

Determination of Sc and Th in ScI 3 -NaI-ThI 4 sample is studied by X-ray fluorescence and complexometry. The effect of working condition of Sc on X-ray fluorescence spectrometer and different sample-making method on the determination of Sc and Th are studied experimentally. The X-ray fluorescence analysis of determination of Sc and Th is developed by polyester film sample-making technique, the measuring precision of Sc and Th is better than 4%. The effect of acidity and temperature on the determining end point of titration is obvious. The results of different complexometric methods are compared. The precision of Sc and Th is less than 2% by comlexometry, it is fit for the routine analysis of ScI 3 -NaI-ThI 4 sample

Luminescence and scintillation properties of XPO4:Nd3+ (X = Y, Lu, Sc, La) crystals

Science.gov (United States)

Makowski, Michał; Witkowski, Marcin E.; Drozdowski, Winicjusz; Wojtowicz, Andrzej J.; Wisniewski, Krzysztof; Boatner, Lynn A.

2018-05-01

Due to their very fast short-wavelength emission, neodymium-doped materials are a subject of current interest as potential scintillators. Although the initial reports regarding neodymium-doped orthophosphates (in crystalline form) and their scintillation properties appeared almost twenty years ago, they remain an interesting class of materials since there is no in-depth understanding of their fundamental scintillation mechanism. In the present research, we focus on the crystalline systems: XPO4:Nd3+, where X = Y, Lu, La, Sc. The pulse height, optical absorption, radioluminescence and photoluminescence spectra were investigated and are reported here for various temperatures from 10 to 350 K. Additionally, results of both low and high temperature thermoluminescence measurements are reported in this communication.

Thermal shock behavior of W-ZrC/Sc2O3 composites under two different transient events by electron and laser irradiation

Science.gov (United States)

Chen, Hong-Yu; Luo, Lai-Ma; Zan, Xiang; Xu, Qiu; Tokunaga, Kazutoshi; Liu, Jia-Qin; Zhu, Xiao-Yong; Cheng, Ji-Gui; Wu, Yu-Cheng

2018-02-01

The transient thermal shock behaviors of W-ZrC/Sc2O3 composites with different ZrC contents were evaluated using transient thermal shock test by electron and laser beams. The effects of different ZrC doping contents on the surface morphology and thermal shock resistance of W-ZrC/Sc2O3 composites were then investigated. Similarity and difference between effects of electron and laser beam transient heat loading were also discussed in this study. Repeated heat loading resulted in thermal fatigue of the irradiated W-ZrC/Sc2O3 samples by thermal stress, leading to the rough surface morphologies with cracks. After different transient thermal tests, significant surface roughening, cracks, surface melting, and droplet ejection occurred. W-2vol.%Sc2O3 sample has superior thermal properties and greater resistance to surface modifications under transient thermal shock, and with the increasing ZrC content in W alloys, thermal shock resistance of W-Zr/Sc2O3 sample tends to be unsatisfied.

Nd and Sc co-doped BiFeO{sub 3} nanopowders displaying enhanced ferromagnetism at room temperature

Energy Technology Data Exchange (ETDEWEB)

Hernández, N., E-mail: netzahualpille.hernandeznv@uanl.edu.mx [Centro de Innovación, Investigación y Desarrollo en Ingeniería y Tecnología, Km. 10 Nueva carretera al Aeropuerto Internacional de Monterrey, PIIT Monterrey, CP 66600 Apodaca, Nuevo León (Mexico); González-González, V.A. [Centro de Innovación, Investigación y Desarrollo en Ingeniería y Tecnología, Km. 10 Nueva carretera al Aeropuerto Internacional de Monterrey, PIIT Monterrey, CP 66600 Apodaca, Nuevo León (Mexico); Facultad de Ingeniería Mecánica y Eléctrica, Universidad Autónoma de Nuevo León, Pedro de Alba S/N, San Nicolás de los Garza, Nuevo León 66450 (Mexico); Dzul-Bautista, I.B. [Centro de Innovación, Investigación y Desarrollo en Ingeniería y Tecnología, Km. 10 Nueva carretera al Aeropuerto Internacional de Monterrey, PIIT Monterrey, CP 66600 Apodaca, Nuevo León (Mexico); Gutiérrez, J.; Barandiarán, J.M. [Basque Center for Materials, Applications and Nanostructures (BCMaterials), Universidad del País Vasco (UPV/EHU), Parque Tecnológico de Bizkaia, Ed. 500, Derio 48160 (Spain); and others

2015-07-25

Highlights: • Will study the structure of materials obtained. • A well crystallized BiFeO{sub 3} doped material was obtained without further annealing. • The obtained nanoparticles have sizes less than 60 nm. • Enhanced ferromagnetic materials was obtained. - Abstract: We have developed a novel synthetic route for the preparation of single phase Nd{sub x}Bi{sub 1−x}Fe{sub 0.95}Sc{sub 0.05}O{sub 3} (NBFSO) nanopowder materials by a surfactant-assisted combustion-derived method. Rietveld fitting of the Powder X-ray diffraction data showed the nanopowder structure evolves from a distorted rhombohedral BiFeO{sub 3} crystalline structure (R3c, x = 0) to a orthorhombic structure (Pbnm, x = 0.10). Differential thermal analysis and thermogravimetric analysis (DTA/TGA) showed a crystallization temperature of 200 °C. Transmission electron microscopy (TEM) images revealed the presence of clusters formed by fine nanoparticles less than 60 nm in diameter. From Raman spectroscopy, the change from rhombohedral structure to cubic structure was observed by a drastic intensity reduction of the A{sub 1}{sup −2} and A{sub 1}{sup −3} Raman modes, with the A{sub 1}{sup −1} and A{sub 1}{sup −2} modes gradually merging together, indicating the merge of the orthorhombic phase. Despite the antiferromagnetic nature of bulk BiFeO{sub 3}, the NBFSO nanopowders obtained displayed a ferromagnetic hysteresis loop, with coercivities of 0.08 T and remanent magnetizations of 0.65–4.05 Am{sup 2}/kg when measured at room temperature. The increasing and uncompensated spins at the surface of nanoparticles and the canted internal spin by the tilt of FeO{sub 6} octahedral units and the structure transition appear to be the main reason for observed this ferromagnetic behavior.

Hydrogen storage material and process using graphite additive with metal-doped complex hydrides

Science.gov (United States)

Zidan, Ragaiy [Aiken, SC; Ritter, James A [Lexington, SC; Ebner, Armin D [Lexington, SC; Wang, Jun [Columbia, SC; Holland, Charles E [Cayce, SC

2008-06-10

A hydrogen storage material having improved hydrogen absorbtion and desorption kinetics is provided by adding graphite to a complex hydride such as a metal-doped alanate, i.e., NaAlH.sub.4. The incorporation of graphite into the complex hydride significantly enhances the rate of hydrogen absorbtion and desorption and lowers the desorption temperature needed to release stored hydrogen.

Hydrogenation of gold-related levels in silicon by electrolytic doping

International Nuclear Information System (INIS)

Pearton, S.J.; Hansen, W.L.; Haller, E.E.; Kahn, J.M.

1984-01-01

The deep gold-related donor and acceptor levels in silicon have been neutralized to several μm depth by introducing atomic hydrogen using an electrolytic method. Using phosphoric or sulfuric acid as the electrolyte, it is possible to dope the crystalline silicon with hydrogen at elevated temperatures (200--280 0 C) allowing direct comparison with other means of introduction, such as hydrogen plasma exposure. We find the electrolytic method is not as efficient as plasma treatment for the same conditions, possibly due to oxide formation during the immersion in the acid

Nitrogen-Doped Graphene for Photocatalytic Hydrogen Generation.

Science.gov (United States)

Chang, Dong Wook; Baek, Jong-Beom

2016-04-20

Photocatalytic hydrogen (H2 ) generation in a water splitting process has recently attracted tremendous interest because it allows the direct conversion of clean and unlimited solar energy into the ideal energy resource of H2 . For efficient photocatalytic H2 generation, the role of the photocatalyst is critical. With increasing demand for more efficient, sustainable, and cost-effective photocatalysts, various types of semiconductor photocatalysts have been intensively developed. In particular, on the basis of its superior catalytic and tunable electronic properties, nitrogen-doped graphene is a potential candidate for a high-performance photocatalyst. Nitrogen-doped graphene also offers additional advantages originating from its unique two-dimensional sp(2) -hybridized carbon network including a large specific surface area and exceptional charge transport properties. It has been reported that nitrogen-doped graphene can play diverse but positive functions including photo-induced charge acceptor/meditator, light absorber from UV to visible light, n-type semiconductor, and giant molecular photocatalyst. Herein, we summarize the recent progress and general aspects of nitrogen-doped graphene as a photocatalyst for photocatalytic H2 generation. In addition, challenges and future perspectives in this field are also discussed. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

New Pathways and Metrics for Enhanced, Reversible Hydrogen Storage in Boron-Doped Carbon Nanospaces

Energy Technology Data Exchange (ETDEWEB)

Pfeifer, Peter [University of Missouri; Wexler, Carlos [University of Missouri; Hawthorne, M. Frederick [University of Missouri; Lee, Mark W. [University of Missouri; Jalistegi, Satish S. [University of Missouri

2014-08-14

This project, since its start in 2007—entitled “Networks of boron-doped carbon nanopores for low-pressure reversible hydrogen storage” (2007-10) and “New pathways and metrics for enhanced, reversible hydrogen storage in boron-doped carbon nanospaces” (2010-13)—is in support of the DOE's National Hydrogen Storage Project, as part of the DOE Hydrogen and Fuel Cells Program’s comprehensive efforts to enable the widespread commercialization of hydrogen and fuel cell technologies in diverse sectors of the economy. Hydrogen storage is widely recognized as a critical enabling technology for the successful commercialization and market acceptance of hydrogen powered vehicles. Storing sufficient hydrogen on board a wide range of vehicle platforms, at energy densities comparable to gasoline, without compromising passenger or cargo space, remains an outstanding technical challenge. Of the main three thrust areas in 2007—metal hydrides, chemical hydrogen storage, and sorption-based hydrogen storage—sorption-based storage, i.e., storage of molecular hydrogen by adsorption on high-surface-area materials (carbons, metal-organic frameworks, and other porous organic networks), has emerged as the most promising path toward achieving the 2017 DOE storage targets of 0.055 kg H2/kg system (“5.5 wt%”) and 0.040 kg H2/liter system. The objective of the project is to develop high-surface-area carbon materials that are boron-doped by incorporation of boron into the carbon lattice at the outset, i.e., during the synthesis of the material. The rationale for boron-doping is the prediction that boron atoms in carbon will raise the binding energy of hydro- gen from 4-5 kJ/mol on the undoped surface to 10-14 kJ/mol on a doped surface, and accordingly the hydro- gen storage capacity of the material. The mechanism for the increase in binding energy is electron donation from H2 to electron-deficient B atoms, in the form of sp2 boron-carbon bonds. Our team is proud to have

Topological phase, electronic, magnetic and optical properties of ScPdBi compound with Gd, Np and Cm impurities

Energy Technology Data Exchange (ETDEWEB)

Narimani, Mitra; Nourbakhsh, Zahra, E-mail: z.nourbakhsh@sci.ui.ac.ir

2017-07-15

Highlights: • Gd, Np and Cm impurities induce the magnetic moment in ScPdBi compound. • ScPdBi compound with Gd, Np and Cm impurities has normal band order. • The ε(0) and R(0) increase by increasing the atomic number of X atom. - Abstract: The electronic, magnetic and optical properties of X-doped ScPdBi (X = Gd, Np, Cm) are investigated in the framework of density functional theory. The exchange-correlation potential is treated using generalized gradient approximation with Coulomb interaction parameter. The band order and energy band gap of X-doped ScPdBi are investigated by calculation of band structure. The effect of doping impurity on magnetic properties of ScPdBi compound is studied by calculation of total and partial magnetic moments of X-doped ScPdBi compound. Furthermore, the optical properties of X-doped ScPdBi are calculated and compared in the energy range of 0–25 eV.

Incorporation and conduction of proton in Sr-doped LaMO3 (M=Al, Sc, In, Yb, Y)

International Nuclear Information System (INIS)

Okuyama, Yuji; Kozai, Takeshi; Ikeda, Shohei; Matsuka, Maki; Sakai, Takaaki; Matsumoto, Hiroshige

2014-01-01

In order to clarify the effect of the B site species in ABO 3 perovskite oxides on the proton transport properties, the proton incorporation into a series of La 0.9 Sr 0.1 MO 3-δ , (M = Al, Sc, In, Yb, Y) was studied by measuring the electrical conductivity and electromotive forces of the gas concentration cells, and by a thermogravimetric analysis. The proton concentration and electrical conductivity increased in the order of the B site species, Al 0.9 Sr 0.1 AlO 3-δ showed an oxide ion conductivity, while La 0.9 Sr 0.1 YbO 3-δ and La 0.9 Sr 0.1 YO 3-δ exhibited a protonic conductivity in the temperature range of 573–1173 K. La 0.9 Sr 0.1 ScO 3-δ and La 0.9 Sr 0.1 InO 3-δ showed a protonic conductivity under 873 K, and a mixed proton and oxide ion conductivity at 1073 K

Investigation of Sc(3) state in nonaqueous solutions by the 45Sc NMR method of high permission

International Nuclear Information System (INIS)

Buslaev, Yu.A.; Kirakosyan, G.A.; Tarasov, V.P.

1980-01-01

The ScCl 3 + CH 3 CN and ScCl 3 + KNCS + CH 3 CN solutions have been studied by a high-resolution NMR 45 Sc method. It has been estimated that in acetonitrile solutions, with competing ligands of Cl - and NCS - being available, hexacoordination Sc(3) complexes of various compositions are formed, and solvent molecules also take part in formation of the coordination sphere of scandium. Chemical shifts in NMR 45 Sc signals depend linearly on the number of chlor- or NCS - ions bound to scandium(3). This made it possible to determine the value of chemical shifts in signals of all 28 potential complexes formed in a system with three competing ligands

Effect of hydrogen doping on the properties of Al and F co-doped ZnO films for thin film silicon solar cell applications

Energy Technology Data Exchange (ETDEWEB)

Wang, Fang-Hsing, E-mail: fansen@dragon.nchu.edu.tw; Yang, Tung-Hsin

2016-04-30

Aluminum and fluorine co-doped zinc oxide (AFZO) thin films were prepared in Ar + H{sub 2} atmospheres by rf magnetron sputtering at room temperature. The structural, electrical, and optical properties of the prepared films were investigated using X-ray diffraction, scanning electron microscopy, atomic force microscopy, Hall-effect measurement, X-ray photoelectron spectroscopy, and ultraviolet–visible spectrometry, and their dependence on deposition atmosphere (i.e. H{sub 2} / (H{sub 2} + Ar) ratio) was studied. The resulting films showed a (0 0 2) diffraction peak, indicating a typical wurtzite structure, and the optimal film crystallinity was obtained with the H{sub 2} / (H{sub 2} + Ar) ratio of 3%. The electrical resistivity of AFZO films decreased to 9.16 × 10{sup −4} Ω-cm, which was lower than ZnO:Al and ZnO:F films due to double doping effect of Al and F. The resistivity further decreased to below 5 × 10{sup −4} Ω-cm for the AFZO film with the H{sub 2} / (H{sub 2} + Ar) ratio of 3%–5%. All the films regardless of hydrogen content displayed high transmittances (> 92%) in the visible wavelength range. Applying the developed AFZO films as front transparent electrodes, amorphous Si thin film solar cells were fabricated and the open-circuit voltage, fill factor, and efficiency of the cell with the hydrogenated AFZO film were improved in contrast to those without the hydrogenated film. - Highlights: • H{sub 2} doping improves optoelectronic properties of Al, F co-doped ZnO (AFZO) films. • Resistivity of AFZO films decreases to 4.4 × 10{sup −4} Ω-cm with the 3% H{sub 2}/(Ar + H{sub 2}) ratio. • AFZO films show high average visible transmittances of above 92%. • Efficiency of a-Si thin film solar cells is improved by AFZO:H as front electrode.

Hydrogen doping of Indium Tin Oxide due to thermal treatment of hetero-junction solar cells

Energy Technology Data Exchange (ETDEWEB)

Ritzau, Kurt-Ulrich, E-mail: kurt-ulrich.ritzau@ise.fraunhofer.de [Fraunhofer Institute for Solar Energy Systems (ISE), Heidenhofstrasse 2, 79110 Freiburg (Germany); Behrendt, Torge [Infineon Technologies, Max-Planck-Straße 5, 59581 Warstein (Germany); Palaferri, Daniele [Laboratoire Matériaux et Phénomènes Quantiques, Université Paris Diderot, Sorbonne Paris Cité, CNRS—UMR 7162, 75013 Paris (France); Bivour, Martin; Hermle, Martin [Fraunhofer Institute for Solar Energy Systems (ISE), Heidenhofstrasse 2, 79110 Freiburg (Germany)

2016-01-29

Indium Tin Oxide (ITO) layers in silicon hetero junction solar cells change their electrical and optical properties when exposed to temperature treatments. Hydrogen which effuses from underlying amorphous silicon layers is identified to dope the ITO layer. This leads to an additional increase in conductivity. In this way an almost isolating ITO can become degenerately doped through temperature treatments. The resulting carrier density in the range of 10{sup 20} cm{sup −3} leads to a substantial increase in free carrier absorption, which in turn leads to an increased parasitic absorption in the cell device. Thus hydrogen effusion in silicon hetero-junction (SHJ) solar cells does not only affect the degradation of amorphous silicon (a-Si:H) passivation of crystalline silicon (c-Si), but also the electrical and optical properties of both front and back ITO layers. This leads to the further design rule for SHJ solar cells, meaning that ITO properties have to be optimized in the state after modification during temperature treatment. - Highlights: • ITO is additionally doped by heat treatment of silicon hetero-junction solar cells. • The discovered effect turns an almost isolating ITO into a degenerately doped TCO. • TCO properties have to be considered as measured in the final cell.

DEVELOPMENT OF DOPED NANOPOROUS CARBONS FOR HYDROGEN STORAGE

Energy Technology Data Exchange (ETDEWEB)

Lueking, Angela D.; Li, Qixiu; Badding, John V.; Fonseca, Dania; Gutierrez, Humerto; Sakti, Apurba; Adu, Kofi; Schimmel, Michael

2010-03-31

Hydrogen storage materials based on the hydrogen spillover mechanism onto metal-doped nanoporous carbons are studied, in an effort to develop materials that store appreciable hydrogen at ambient temperatures and moderate pressures. We demonstrate that oxidation of the carbon surface can significantly increase the hydrogen uptake of these materials, primarily at low pressure. Trace water present in the system plays a role in the development of active sites, and may further be used as a strategy to increase uptake. Increased surface density of oxygen groups led to a significant enhancement of hydrogen spillover at pressures less than 100 milibar. At 300K, the hydrogen uptake was up to 1.1 wt. % at 100 mbar and increased to 1.4 wt. % at 20 bar. However, only 0.4 wt% of this was desorbable via a pressure reduction at room temperature, and the high lowpressure hydrogen uptake was found only when trace water was present during pretreatment. Although far from DOE hydrogen storage targets, storage at ambient temperature has significant practical advantages oner cryogenic physical adsorbents. The role of trace water in surface modification has significant implications for reproducibility in the field. High-pressure in situ characterization of ideal carbon surfaces in hydrogen suggests re-hybridization is not likely under conditions of practical interest. Advanced characterization is used to probe carbon-hydrogen-metal interactions in a number of systems and new carbon materials have been developed.

Hydrogen dynamics in Na3AlH6: A combined density functional theory and quasielastic neutron scattering study

DEFF Research Database (Denmark)

Voss, Johannes; Shi, Qing; Jacobsen, Hjalte Sylvest

2007-01-01

alanate with TiCl3, and here we study hydrogen dynamics in doped and undoped Na3AlH6 using a combination of density functional theory calculations and quasielastic neutron scattering. The hydrogen dynamics is found to be vacancy mediated and dominated by localized jump events, whereas long-range bulk......Understanding the elusive catalytic role of titanium-based additives on the reversible hydrogenation of complex hydrides is an essential step toward developing hydrogen storage materials for the transport sector. Improved bulk diffusion of hydrogen is one of the proposed effects of doping sodium...... defect motion in sodium alanate could result from vacancy-mediated sodium diffusion....

Ionic conductivity ageing behaviour of 10 mol.% Sc2O3–1 mol.% CeO2–ZrO2 ceramics

DEFF Research Database (Denmark)

Omar, Shobit; Bonanos, Nikolaos

2010-01-01

The long-term ionic conductivity behaviour of samples of zirconia co-doped with 10 mol.% of Sc2O3 and 1 mol.% CeO2 is evaluated in oxidizing and reducing atmospheres at 600 °C. After 3,000 h, the sample kept in reducing atmospheres exhibits 20% loss in the ionic conductivity, while the sample kep...

Hydrogen-boron complexes in heavily boron-doped silicon treated with high concentration of hydrogen atoms

International Nuclear Information System (INIS)

Fukata, N.; Fukuda, S.; Sato, S.; Ishioka, K.; Kitajima, M.; Hishita, S.; Murakami, K.

2006-01-01

The formation of hydrogen (H)-related complexes was investigated in boron (B)-doped Si treated with high concentration of H. The isotope shifts of H-related Raman peaks by replacement of H to deuterium and 1 B to 11 B clearly showed the formation of the B-H complexes in which H directly bonds to B in Si. The results of the resistivity measurements suggested that the B acceptors are passivated via the formation of the B-H complexes, as well as the well-known passivation center in B-doped Si, namely, H-B passivation center

Photocatalytic Hydrogen or Oxygen Evolution from Water over S- or N-Doped TiO2 under Visible Light

Directory of Open Access Journals (Sweden)

Kazumoto Nishijima

2008-01-01

Full Text Available S- or N-doping of TiO2 powder having an anatase or rutile phase extended the photocatalytic activity for water oxidation and reduction under UV light and visible light irradiation. For the reduction of water, anatase-doped TiO2 showed higher level of activity than that of doped TiO2 having a rutile phase using ethanol as an electron donor. Furthermore, the activity level of S-doped TiO2 for hydrogen evolution was higher than that of N-doped TiO2 photocatalysts under visible light. Photocatalytic oxidation of water on doped TiO2 having a rutile phase proceeded with fairly high efficiency when Fe3+ ions were used as electron acceptors compared to that on doped TiO2 having an anatase phase. In addition, water splitting under visible light irradiation was achieved by construction of a Z-scheme photocatalysis system employing the doped TiO2 having anatase and rutile phases for H2 and O2 evolution and the I−/IO3− redox couple as an electron relay.

Enhanced magnetic and ferroelectric properties in scandium doped nano Bi2Fe4O9

International Nuclear Information System (INIS)

Dutta, Dimple P.; Sudakar, C.; Mocherla, Pavana S.V.; Mandal, Balaji P.; Jayakumar, Onnatu D.; Tyagi, Avesh K.

2012-01-01

In this study we report the synthesis of undoped and Sc 3+ doped Bi 2 Fe 4 O 9 nanoparticles using sonochemical technique. X-ray diffraction reveals that all samples are single phase with no impurities detected. EDS analysis was done to confirm the extent of Sc 3+ doping in the samples. The size and morphology of the nanoparticles have been analyzed using scanning electron microscopy (SEM) and transmission electron microscopy (TEM). The Bi 2 Fe 4 O 9 nanoparticles show a weak ferromagnetic behavior at room temperature, which is quite different from the linear M–H relationship reported for bulk Bi 2 Fe 4 O 9 . A magnetization of 0.144 μB/f.u. is obtained at 300 K, which is mainly attributed to the uncompensated moments at the disordered particle surface resulting from the reduced coordination of the surface spins, arising due to lattice strain or oxygen deficiency. Addition of Sc 3+ dopant in varying concentrations in these Bi 2 Fe 4 O 9 nanoparticles, improves their magnetic as well as ferroelectric properties. The leakage current is considerably reduced and electric polarization increases significantly in case of Bi 2 Fe 4(1−x) Sc x O 9 (x = 0.1) nanoparticles. Thus it can be inferred that Sc 3+ doped Bi 2 Fe 4 O 9 nanoparticles shows promise as good multiferroic materials. -- Graphical abstract: Undoped and Sc 3+ doped Bi 2 Fe 4 O 9 nanoparticles have been synthesized using sonochemical technique. The bi-functionalities of Sc 3+ doped Bi 2 Fe 4 O 9 nanoparticles have been demonstrated. The Bi 2 Fe 4(1−x) Sc x O 9 (x = 0.1) nanoparticles showed enhanced magnetic and ferroelectric properties with considerably less lossy characteristics compared to the bulk Bi 2 Fe 4 O 9 . Highlights: ► Phase pure Bi 2 Fe 4 O 9 nanostructures synthesized using a facile sonochemical technique. ► Nanoparticles show a weak ferromagnetic order at room temperature. ► Sc 3+ doping in Bi 2 Fe 4 O 9 nanoparticles alters their magnetic and ferroelectric properties. ► A

Microstructure and high-temperature tribological properties of Si-doped hydrogenated diamond-like carbon films

Science.gov (United States)

Zhang, Teng Fei; Wan, Zhi Xin; Ding, Ji Cheng; Zhang, Shihong; Wang, Qi Min; Kim, Kwang Ho

2018-03-01

Si-doped DLC films have attracted great attention for use in tribological applications. However, their high-temperature tribological properties remain less investigated, especially in harsh oxidative working conditions. In this study, Si-doped hydrogenated DLC films with various Si content were synthesized and the effects of the addition of Si on the microstructural, mechanical and high-temperature tribological properties of the films were investigated. The results indicate that Si doping leads to an obvious increase in the sp3/sp2 ratio of DLC films, likely due to the silicon atoms preferentially substitute the sp2-hybridized carbon atoms and augment the number of sp3 sites. With Si doping, the mechanical properties, including hardness and adhesion strength, were improved, while the residual stress of the DLC films was reduced. The addition of Si leads to higher thermal and mechanical stability of DLC films because the Si atoms inhibit the graphitization of the films at an elevated temperature. Better high-temperature tribological properties of the Si-DLC films under oxidative conditions were observed, which can be attributed to the enhanced thermal stability and formation of a Si-containing lubricant layer on the surfaces of the wear tracks. The nano-wear resistance of the DLC films was also improved by Si doping.

Synthesis of pure and Sr-doped LaGaO3, LaFeO3 and LaCoO3 and Sr,Mg-doped LaGaO3 for ITSOFC application using different wet chemical routes

International Nuclear Information System (INIS)

Kumar, M.; Srikanth, S.; Ravikumar, B.; Alex, T.C.; Das, S.K.

2009-01-01

Pure and Sr-doped LaGaO 3 , LaFeO 3 and LaCoO 3 and Sr,Mg-doped LaGaO 3 were synthesized by various wet chemical routes, namely combustion, co-precipitation and citrate-gel methods. The effect of the various process parameters on the phase purity, particle size and surface area and morphology of the synthesized powders were determined by XRD, simultaneous TG-DTA, laser light scattering, BET and scanning electron microscopy. The stability of the synthesized pure phases in oxidizing and reducing atmosphere was also studied by thermogravimetry. It was observed that pure and Sr-doped single perovskite phases of lanthanum ferrite, cobaltite and gallate and Sr,Mg-doped lanthanum gallate could be synthesized by combustion and citrate-gel methods under suitable process conditions. Synthesis using the co-precipitation method yielded incomplete reaction irrespective of the calcination temperature adopted. The citrate-gel method yielded better powder properties in terms of particle size and morphology and surface area compared to combustion synthesis. It was found that pure and Sr-doped lanthanum ferrite, lanthanum cobaltite, lanthanum gallate and Sr,Mg-doped lanthanum gallate were stable in the oxidizing atmosphere. In the reducing atmosphere, pure and Sr-doped lanthanum ferrite and Sr,Mg-doped lanthanum gallate was found to be stable at least during the timeframe of the thermogravimetric experiment whereas pure and Sr-doped lanthanum cobaltite was partially reduced in hydrogen atmosphere

Palladium on Nitrogen-Doped Mesoporous Carbon: A Bifunctional Catalyst for Formate-Based, Carbon-Neutral Hydrogen Storage.

Science.gov (United States)

Wang, Fanan; Xu, Jinming; Shao, Xianzhao; Su, Xiong; Huang, Yanqiang; Zhang, Tao

2016-02-08

The lack of safe, efficient, and economical hydrogen storage technologies is a hindrance to the realization of the hydrogen economy. Reported herein is a reversible formate-based carbon-neutral hydrogen storage system that is established over a novel catalyst comprising palladium nanoparticles supported on nitrogen-doped mesoporous carbon. The support was fabricated by a hard template method and nitridated under a flow of ammonia. Detailed analyses demonstrate that this bicarbonate/formate redox equilibrium is promoted by the cooperative role of the doped nitrogen functionalities and the well-dispersed, electron-enriched palladium nanoparticles. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Phase formation and UV luminescence of Gd{sup 3+} doped perovskite-type YScO{sub 3}

Energy Technology Data Exchange (ETDEWEB)

Shimizu, Yuhei; Ueda, Kazushige, E-mail: kueda@che.kyutech.ac.jp

2016-10-15

Synthesis of pure and Gd{sup 3+}doped perovskite-type YScO{sub 3} was attempted by a polymerized complex (PC) method and solid state reaction (SSR) method. Crystalline phases and UV luminescence of samples were examined with varying heating temperatures. The perovskite-type single phase was not simply formed in the SSR method, as reported in some literatures, and two cubic C-type phases of starting oxide materials remained forming slightly mixed solid solutions. UV luminescence of Gd{sup 3+} doped samples increased with an increase in heating temperatures and volume of the perovskite-type phase. In contrast, a non-crystalline precursor was crystallized to a single C-type phase at 800 °C in the PC method forming a completely mixed solid solution. Then, the phase of perovskite-type YScO{sub 3} formed at 1200 °C and its single phase was obtained at 1400 °C. It was revealed that high homogeneousness of cations was essential to generate the single perovskite-phase of YScO{sub 3}. Because Gd{sup 3+} ions were also dissolved into the single C-type phase in Gd{sup 3+} doped samples, intense UV luminescence was observed above 800 °C in both C-type phase and perovskite-type phase. - Graphical abstract: A pure perovskite-type YScO{sub 3} phase was successfully synthesized by a polymerized complex (PC) method. The perovskite-type YScO{sub 3} was generated through a solid solution of C-type (Y{sub 0.5}Sc{sub 0.5}){sub 2}O{sub 3} with drastic change of morphology. The PC method enabled a preparation of the single phase of the perovskite-type YScO{sub 3} at lower temperature and in shorter heating time. Gd{sup 3+} doped perovskite-type YScO{sub 3} was found to show a strong sharp UV emission at 314 nm. - Highlights: • Pure YScO{sub 3} phase was successfully synthesized by polymerized complex (PC) method. • Pure perovskite-type YScO{sub 3} phase was generated from pure C-type (Y{sub 0.5}Sc{sub 0.5}){sub 2}O{sub 3} one. • YScO{sub 3} was obtained at lower temperature and

Structural Basis for Inhibitor-Induced Hydrogen Peroxide Production by Kynurenine 3-Monooxygenase.

Science.gov (United States)

Kim, Hyun Tae; Na, Byeong Kwan; Chung, Jiwoung; Kim, Sulhee; Kwon, Sool Ki; Cha, Hyunju; Son, Jonghyeon; Cho, Joong Myung; Hwang, Kwang Yeon

2018-04-19

Kynurenine 3-monooxygenase (KMO) inhibitors have been developed for the treatment of neurodegenerative disorders. The mechanisms of flavin reduction and hydrogen peroxide production by KMO inhibitors are unknown. Herein, we report the structure of human KMO and crystal structures of Saccharomyces cerevisiae (sc) and Pseudomonas fluorescens (pf) KMO with Ro 61-8048. Proton transfer in the hydrogen bond network triggers flavin reduction in p-hydroxybenzoate hydroxylase, but the mechanism triggering flavin reduction in KMO is different. Conformational changes via π-π interactions between the loop above the flavin and substrate or non-substrate effectors lead to disorder of the C-terminal α helix in scKMO and shifts of domain III in pfKMO, stimulating flavin reduction. Interestingly, Ro 61-8048 has two different binding modes. It acts as a competitive inhibitor in scKMO and as a non-substrate effector in pfKMO. These findings provide understanding of the catalytic cycle of KMO and insight for structure-based drug design of KMO inhibitors. Copyright © 2018 Elsevier Ltd. All rights reserved.

Effects of hydrogen on Mn-doped GaN: A first principles calculation

International Nuclear Information System (INIS)

Wu, M.S.; Xu, B.; Liu, G.; Lei, X.L.; Ouyang, C.Y.

2013-01-01

First-principles calculations based on spin density functional theory are performed to study the effects of H on the structural, electronic and magnetic properties of the Mn-doped GaN dilute magnetic semiconductors. Our results show that the interstitial H atom prefers to bond with N atom rather than Mn atom, which means that H favors to form the N–H complex rather than Mn–H complex in the Mn-doped GaN. After introducing one H atom in the system, the total magnetic moment of the Mn-doped GaN increases by 25%, from 4.0μ B to 5.0μ B . The physics mechanism of the increase of magnetic moment after hydrogenation in Mn-doped GaN is discussed

Pressure-induced changes in Cr3+-doped elpasolites and LiCaAlF6: Interpretation of macroscopic data

DEFF Research Database (Denmark)

Trueba, A. ,; García Lastra, Juan Maria; Aramburu, J. A.

2010-01-01

In the research of pressure effects on Cr3+-doped insulating lattices, it is crucial to understand the dependence of the 10Dq parameter on the sample volume, V. This problem is explored in the present work through ab initio calculations on Cr3+-doped K2NaScF6, Cs2NaYCl6, and Cs2NaYBr6 elpasolite...... dependence on V−m/3 for LiCaAlF6:Cr3+ where the measured exponent m=2.3 is seemingly anomalous when compared to the values found for ruby (m=4.5) or NiO (m=5)....

Theoretical study of stability and superconductivity of ScHn (n =4 -8 ) at high pressure

Science.gov (United States)

Qian, Shifeng; Sheng, Xiaowei; Yan, Xiaozhen; Chen, Yangmei; Song, Bo

2017-09-01

The synthesis of hydrogen sulfides, with the potential of high-temperature superconductivity, was recently proposed at high Tc = 203 K. It motivated us to employ an ab initio approach for the predictions of crystal structures to find the stable scandium hydrides. In addition to the earlier predicted three stoichiometries of ScH, ScH2, and ScH3, we identify three other metallic stoichiometries of ScH4, ScH6, and ScH8, which show superconductivity at significantly higher temperatures. The phases of ScH4 and ScH6, whose stability does not require extremely high pressures (ZPE), are primarily ionic compounds containing exotic quasimolecular H2 arrangements. The present electron-phonon calculations revealed the superconductive potential of ScH4 and ScH6 with estimated Tc of 98 K and 129 K at 200 GPa and 130 GPa, respectively. The superconductivity of ScHn stems from the large electron-phonon coupling associated with the wagging, bending, and intermediate-frequency modes attributed mainly to the hydrogen atoms.

Electrochemical properties of N-doped hydrogenated amorphous carbon films fabricated by plasma-enhanced chemical vapor deposition methods

Energy Technology Data Exchange (ETDEWEB)

Tanaka, Yoriko; Furuta, Masahiro; Kuriyama, Koichi; Kuwabara, Ryosuke; Katsuki, Yukiko [Division of Environmental Science and Engineering, Graduate School of Science and Engineering, Yamaguchi University, 1677-1 Yoshida, Yamaguchi-shi, Yamaguchi 753-8512 (Japan); Kondo, Takeshi [Department of Pure and Applied Chemistry, Faculty of Science and Technology, Tokyo University of Science, 2641 Yamazaki, Noda 278-8510 (Japan); Fujishima, Akira [Kanagawa Advanced Science and Technology (KAST), 3-2-1, Sakato, Takatsu-ku, Kawasaki-shi, Kanagawa 213-0012 (Japan); Honda, Kensuke, E-mail: khonda@yamaguchi-u.ac.j [Division of Environmental Science and Engineering, Graduate School of Science and Engineering, Yamaguchi University, 1677-1 Yoshida, Yamaguchi-shi, Yamaguchi 753-8512 (Japan)

2011-01-01

Nitrogen-doped hydrogenated amorphous carbon thin films (a-C:N:H, N-doped DLC) were synthesized with microwave-assisted plasma-enhanced chemical vapor deposition widely used for DLC coating such as the inner surface of PET bottles. The electrochemical properties of N-doped DLC surfaces that can be useful in the application as an electrochemical sensor were investigated. N-doped DLC was easily fabricated using the vapor of nitrogen contained hydrocarbon as carbon and nitrogen source. A N/C ratio of resulting N-doped DLC films was 0.08 and atomic ratio of sp{sup 3}/sp{sup 2}-bonded carbons was 25/75. The electrical resistivity and optical gap were 0.695 {Omega} cm and 0.38 eV, respectively. N-doped DLC thin film was found to be an ideal polarizable electrode material with physical stability and chemical inertness. The film has a wide working potential range over 3 V, low double-layer capacitance, and high resistance to electrochemically induced corrosion in strong acid media, which were the same level as those for boron-doped diamond (BDD). The charge transfer rates for the inorganic redox species, Fe{sup 2+/3+} and Fe(CN){sub 6}{sup 4-/3-} at N-doped DLC were sufficiently high. The redox reaction of Ce{sup 2+/3+} with standard potential higher than H{sub 2}O/O{sub 2} were observed due to the wider potential window. At N-doped DLC, the change of the kinetics of Fe(CN){sub 6}{sup 3-/4-} by surface oxidation is different from that at BDD. The rate of Fe(CN){sub 6}{sup 3-/4-} was not varied before and after oxidative treatment on N-doped DLC includes sp{sup 2} carbons, which indicates high durability of the electrochemical activity against surface oxidation.

Facile combustion synthesis of novel CaZrO3:Eu , Gd red phosphor ...

Indian Academy of Sciences (India)

When the Gd3+ ions were introduced in this compound, the emissions of ... a doped nanostructure may suppress resonant energy trans- ... light.17,18 In this paper, we report a fast and efficient pro- cedure for .... stages of weight loss at temperatures between 258 and 600 ... or particle size as the dopant ions are introduced.

Density functional theory study of hydrogenation mechanism in Fe-doped Mg(0 0 0 1) surface

International Nuclear Information System (INIS)

Wu Guangxin; Zhang Jieyu; Wu Yongquan; Li Qian; Chou Kuochih; Bao Xinhua

2009-01-01

Using density functional theory (DFT) in combination with nudged elastic band (NEB) method, the dissociative chemisorptions and diffusion processes of hydrogen on both pure and Fe-doped Mg(0 0 0 1) surfaces are studied. Firstly, the dissociation pathway of H 2 and the relative barrier were investigated. The calculated dissociation barrier (1.08 eV) of hydrogen molecule on a pure Mg(0 0 0 1) surface is in good agreement with comparable experimental and theoretical studies. For the Fe-doped Mg(0 0 0 1) surface, the activated barrier decreases to 0.101 eV due to the strong interaction between the s orbital of H and the d orbital of Fe. Then, the diffusion processes of atomic hydrogen on pure and Fe-doped Mg(0 0 0 1) are presented. The obtained diffusion barrier to the first subsurface is 0.45 eV and 0.98 eV, respectively. Finally, Chou method was used to investigate the hydrogen sorption kinetic mechanism of pure MgH 2 and Mg mixed with 5 at.% Fe atoms composites. The obtained activation energies are 0.87 ± 0.02 and 0.31 ± 0.01 eV for H 2 dissociation on the pure surface and H atom diffusion in Fe-doped Mg surfaces, respectively. It suggests that the rate-controlling step is dissociation of H 2 on the pure Mg surface while it is diffusion of H atom in the Fe-doped Mg surface. And both of fitting data are matching well with our calculation results.

Hydrogen in oxygen-free, phosphorus-doped copper-Charging techniques, hydrogen contents and modelling of hydrogen diffusion and depth profile

International Nuclear Information System (INIS)

Martinsson, Aasa; Sandstroem, Rolf; Lilja, Christina

2013-01-01

In Sweden spent nuclear fuel is planned to be disposed of by encapsulating in cast iron inserts protected by a copper shell. The copper can be exposed to hydrogen released during corrosion processes in the inserts. If the hydrogen is taken up by the copper, it could lead to hydrogen embrittlement. Specimens from oxygen-free copper have been hydrogen charged using two different methods. The purpose was to investigate how hydrogen could be introduced into copper in a controlled way. The thermal charging method resulted in a reduction of the initial hydrogen content. After electrochemical charging of cylindrical specimens, the measured hydrogen content was 2.6 wt. ppm which should compared with 0.6 wt. ppm before charging. The retained hydrogen after two weeks was reduced by nearly 40%. Recently the paper 'Hydrogen depth profile in phosphorus-doped, oxygen-free copper after cathodic charging' (Martinsson and Sandstrom, 2012) has been published. The paper describes experimental results for bulk specimens as well as presenting a model. Almost all the hydrogen is found to be located less than 100 μm from the surface. This model is used to interpret the experimental results on foils in the present report. Since the model is fully based on fundamental equations, it can be used to analyse what happens in new situations. In this report the effect of the charging intensity, the grain size, the critical nucleus size for hydrogen bubble formation as well as the charging time are analysed

Hydrogen in oxygen-free, phosphorus-doped copper - Charging techniques, hydrogen contents and modelling of hydrogen diffusion and depth profile

Energy Technology Data Exchange (ETDEWEB)

Martinsson, Aasa [Swerea KIMAB, Kista (Sweden); Sandstroem, Rolf [Swerea KIMAB, Kista (Sweden); Div. of Materials Science and Engineering, KTH Royal Institute of Technology, Stockholm (Sweden); Lilja, Christina [Swedish Nuclear Fuel and Waste Management Co., Stockholm (Sweden)

2013-01-15

In Sweden spent nuclear fuel is planned to be disposed of by encapsulating in cast iron inserts protected by a copper shell. The copper can be exposed to hydrogen released during corrosion processes in the inserts. If the hydrogen is taken up by the copper, it could lead to hydrogen embrittlement. Specimens from oxygen-free copper have been hydrogen charged using two different methods. The purpose was to investigate how hydrogen could be introduced into copper in a controlled way. The thermal charging method resulted in a reduction of the initial hydrogen content. After electrochemical charging of cylindrical specimens, the measured hydrogen content was 2.6 wt. ppm which should compared with 0.6 wt. ppm before charging. The retained hydrogen after two weeks was reduced by nearly 40%. Recently the paper 'Hydrogen depth profile in phosphorus-doped, oxygen-free copper after cathodic charging' (Martinsson and Sandstrom, 2012) has been published. The paper describes experimental results for bulk specimens as well as presenting a model. Almost all the hydrogen is found to be located less than 100 {mu}m from the surface. This model is used to interpret the experimental results on foils in the present report. Since the model is fully based on fundamental equations, it can be used to analyse what happens in new situations. In this report the effect of the charging intensity, the grain size, the critical nucleus size for hydrogen bubble formation as well as the charging time are analysed.

Enhanced multiferroic properties in scandium doped Bi2Fe4O9

International Nuclear Information System (INIS)

Dutta, Dimple P.; Tyagi, A. K.

2013-01-01

Undoped and Sc 3+ doped Bi 2 Fe 4 O 9 nanoparticles have been synthesized using sonochemical method. The phase purity of the samples was checked using powder X-rau diffraction technique. EDS analysis was done to confirm the extent of Sc 3+ doping in the samples. The size and morphology of the nanoparticles have been analyzed using transmission electron microscopy (TEM). The Bi 2 Fe 4 O 9 nanoparticles show a weak ferromagnetic behavior at room temperature, which is quite different from the linear M–H relationship reported for bulk Bi 2 Fe 4 O 9 . This is mainly attributed to the uncompensated moments at the disordered particle surface resulting from the reduced coordination of the surface spins, arising due to lattice strain or oxygen deficiency. Addition of Sc 3+ dopant in varying concentrations in these Bi 2 Fe 4 O 9 nanoparticles, improves their magnetic as well as ferroelectric properties. The leakage current is considerably reduced and electric polarization increases significantly in case of Bi 2 Fe 4(1-x) Sc x O 9 (x = 0.1) nanoparticles. Hence it can be inferred that Sc 3+ doped Bi 2 Fe 4 O 9 nanoparticles shows promise as good multiferroic materials.

Phase equilibria in the system Li2O - MoO3 - Sc2O3

International Nuclear Information System (INIS)

Safonov, V.V.; Chaban, N.G.; Porotnikov, N.V.

1984-01-01

Using the methods of DTA and X-ray phase analysis, interaction of components in the system Li 2 O-MoO 3 -Sc 2 O 3 in concentration range, adjacent to the vertex of MoO 3 , has been studied. Projection of the Li 2 MoO 4 -MoO 3 -Sc 2 (MoO 4 ) 3 system liquidus on concentrational triangle of the compositions Li 2 O-MoO 3 -Sc 2 O 3 , which consists of the fields of primary separation of Li 2 MoO 4 , Li 2 Mo 5 O 17 , Li 2 Mo 4 O 13 , MoO 3 , Sc 2 (MoO 4 ) 3 , Li 3 Sc(MoO 4 ) 3 and LiSc(MoO 4 ) 2 , is built

Combustion synthesis of CaSc2O4:Ce3+ nano-phosphors in a closed system

International Nuclear Information System (INIS)

Peng Wenfang; Zou Shaoyu; Liu Guanxi; Xiao Quanlan; Zhang Rui; Xie Lijuan; Cao Liwei; Meng Jianxin; Liu Yingliang

2011-01-01

Highlights: → CaSc 2 O 4 :Ce 3+ nano-phosphors can be prepared by a single-step combustion method. → The ignition temperature is the lowest in the combustion synthesis of Ce 3+ /Eu 2+ doped phosphors. → The as-prepared nano-phosphors give a uniform particle size in the range of 15-20 nm and have highly dispersity and fluorescence intensity. → It is a convenient method for preparation of monodispersed oxide nano-phosphors, especially those being sensitive to air at high temperature. - Abstract: The CaSc 2 O 4 :Ce 3+ nano-phosphors were successfully prepared by a single-step combustion method at an ignition temperature as low as 200 deg. C in a closed autoclave using glycine as a fuel and PEG4000 as a dispersant. The samples were characterized by X-ray diffraction (XRD), photoluminescence (PL) spectroscopy, scanning electron microscopy (SEM) and transmission electron microscope (TEM). The results revealed that CaSc 2 O 4 :Ce 3+ nano-phosphors can be conveniently prepared at an ignition temperature as low as 200 deg. C, which was much lower than that in the ordinary combustion methods. The optimized ignition temperature was 220 deg. C. The CaSc 2 O 4 :Ce 3+ nano-phosphors give a uniform particle size in the range of 15-20 nm. The low ignition temperature and the addition of PEG4000 dispersant play important roles in the formation of small sized nanoparticles. The as-prepared nano-phosphors were incompact aggregates, but highly dispersed nano-phosphors can be obtained after further ultrasonic treatment. The CaSc 2 O 4 :Ce 3+ nano-phosphors give satisfactory luminescence characteristic benefiting from the closed circumstance, in which cerium atoms can be isolated from the oxidizing atmosphere and non-fluorescent Ce 4+ ions can be ruled out. The present highly dispersed CaSc 2 O 4 :Ce 3+ nano-phosphors with efficient fluorescence are promising in the field of biological labeling, and the present low temperature combustion method is facile and convenient and can

Ferromagnetism in Fe-doped transition metal nitrides

Science.gov (United States)

Sharma, Ramesh; Sharma, Yamini

2018-04-01

Early transition metal mononitrides ScN and YN are refractory compounds with high hardness and melting points as well semiconducting properties. The presence of nitrogen vacancies in ScN/YN introduces asymmetric peaks in the density of states close to Fermi level, the same effects can be achieved by doping by Mn or Fe-atoms. Due to the substitution of TM atoms at Sc/Y sites, it was found that the p-d hybridization induces small magnetic moments at both Sc/Y and N sites giving rise to magnetic semiconductors (MS). From the calculated temperature dependent transport properties, the power factor and ZT is found to be lowered for doped ScN whereas it increases for doped YN. It is proposed that these materials have promising applications as spintronics and thermoelectric materials.

Thermochemical reactivity of 5–15 mol% Fe, Co, Ni, Mn-doped cerium oxides in two-step water-splitting cycle for solar hydrogen production

Energy Technology Data Exchange (ETDEWEB)

Gokon, Nobuyuki, E-mail: ngokon@eng.niigata-u.ac.jp [Center for Transdisciplinary Research, Niigata University, 8050 Ikarashi 2-nocho, Nishi-ku, Niigata 950-2181 (Japan); Suda, Toshinori [Graduate School of Science and Technology, Niigata University, 8050 Ikarashi 2-nocho, Niigata 950-2181 (Japan); Kodama, Tatsuya [Department of Chemistry & Chemical Engineering, Faculty of Engineering, Niigata University, 8050 Ikarashi 2-nocho, Niigata 950-2181 (Japan)

2015-10-10

Highlights: • 5–15 mol% M-doped ceria are examined for thermochemical two-step water-splitting. • 5 mol% Fe- and Co-doped ceria have stoichiometric production of oxygen and hydrogen. • 10–15 mol% Fe- and Mn-doped ceria showed near-stoichiometric production. - Abstract: The thermochemical two-step water-splitting cycle using transition element-doped cerium oxide (M–CeO{sub 2−δ}; M = Fe, Co, Ni, Mn) powders was studied for hydrogen production from water. The oxygen/hydrogen productivity and repeatability of M–CeO{sub 2−δ} materials with M doping contents in the 5–15 mol% range were examined using a thermal reduction (TR) temperature of 1500 °C and water decomposition (WD) temperatures in the 800–1150 °C range. The temperature, steam partial pressure, and steam flow rate in the WD step had an impact on the hydrogen productivity and production rate. 5 mol% Fe- and Co-doped CeO{sub 2−δ} enhances hydrogen productivity by up to 25% on average compared to undoped CeO{sub 2}, and shows stable repeatability of stoichiometric oxygen and hydrogen production for the cyclic thermochemical two-step water-splitting reaction. In addition, 5 mol% Mn-doped CeO{sub 2−δ}, 10 and 15 mol% Fe- and Mn-doped CeO{sub 2−δ} show near stoichiometric reactivities.

Characterization of scandia doped pressed cathode fabricated by spray drying method

International Nuclear Information System (INIS)

Cui Yuntao; Wang Jinshu; Liu Wei; Wang Yiman; Zhou Meiling

2011-01-01

Scandia doped pressed cathode was prepared by a new method of spray drying combined with two-step hydrogen reduction process. The Sc 2 O 3 and barium-calcium aluminate co-doped powders have sub-micrometer size in the range of 0.1-1 μm and scandium oxide and barium-calcium aluminate are distributed evenly in the powders. The cathodes sintered by powder metallurgy at 1600 deg. C b have a smooth surface and sub-micrometer grain structure with homogeneous distribution of scandium, barium, calcium and aluminum which are dispersed over and among the tungsten grains. This cathode has good emission, e.g., the current density of this cathode reaches 31.50 A/cm 2 at 850 deg. C b . After proper activation, the cathode surface is covered by a Ba-Sc-O active substances layer with a preferable atomic ratio, leading to its good emission property. The evaporation activation energy of SDP cathode with 4.58 eV is the highest among the Ba-W, M-type and SDP cathodes, and the average evaporation velocity v t of SDP cathode with 1.28 x 10 -8 g cm -2 s -1 at 1150 deg. C b is the lowest one.

Ab initio study of the EFG tensor at Cd impurities in Sc2O3 semiconductor

International Nuclear Information System (INIS)

Munoz, E.L.; Richard, D.; Errico, L.A.; Renteria, M.

2009-01-01

We present an ab initio study of diluted Cd impurities localized at both cation sites of the semiconductor Sc 2 O 3 . The electric-field-gradient (EFG) tensor at Cd impurities located at both cationic sites of the host structure was determined from the calculation of the electronic structure of the doped system. Calculations were performed with the full-potential augmented-plane wave plus local orbitals (APW+lo) method within the framework of the density functional theory. We studied the atomic structural relaxations and the perturbation of the electronic charge density induced by the impurities in the host system in a fully self-consistent way. We showed that the Cd impurity introduces an increase of 8% in the nearest oxygen neighbors bond-lengths, changing the EFG sign for probes located at the asymmetric cation site. The APW+lo predictions for the charged state of the Cd impurity were compared with EFG results existent in the literature, coming from time-differential γ-γ perturbed-angular-correlations experiments performed on 111 Cd-implanted Sc 2 O 3 powder samples. From the excellent agreement between theory and experiment, we can strongly suggest that the Cd acceptor impurities are ionized at room temperature. Finally, we showed that simple calculations like those performed within the point-charge model with antishielding factors do not correctly describe the problem of a Cd impurity in Sc 2 O 3 .

Temperature dependent dual hydrogen sensor response of Pd nanoparticle decorated Al doped ZnO surfaces

Energy Technology Data Exchange (ETDEWEB)

Gupta, D.; Barman, P. B.; Hazra, S. K., E-mail: surajithazra@yahoo.co.in [Department of Physics and Materials Science, Jaypee University of Information Technology, Waknaghat, Solan, Himachal Pradesh-173234 (India); Dutta, D. [IC Design and Fabrication Centre, Department of Electronics and Telecommunication Engineering, Jadavpur University, Kolkata-700032 (India); Kumar, M.; Som, T. [SUNAG Laboratory, Institute of Physics, Sachivalaya Marg, Bhubaneswar 751005 (India)

2015-10-28

Sputter deposited Al doped ZnO (AZO) thin films exhibit a dual hydrogen sensing response in the temperature range 40 °C–150 °C after surface modifications with palladium nanoparticles. The unmodified AZO films showed no response in hydrogen in the temperature range 40 °C–150 °C. The operational temperature windows on the low and high temperature sides have been estimated by isolating the semiconductor-to-metal transition temperature zone of the sensor device. The gas response pattern was modeled by considering various adsorption isotherms, which revealed the dominance of heterogeneous adsorption characteristics. The Arrhenius adsorption barrier showed dual variation with change in hydrogen gas concentration on either side of the semiconductor-to-metal transition. A detailed analysis of the hydrogen gas response pattern by considering the changes in nano palladium due to hydrogen adsorption, and semiconductor-to-metal transition of nanocrystalline Al doped ZnO layer due to temperature, along with material characterization studies by glancing incidence X-ray diffraction, atomic force microscopy, and transmission electron microscopy, are presented.

Synthesis of pure and Sr-doped LaGaO{sub 3}, LaFeO{sub 3} and LaCoO{sub 3} and Sr,Mg-doped LaGaO{sub 3} for ITSOFC application using different wet chemical routes

Energy Technology Data Exchange (ETDEWEB)

Kumar, M. [National Metallurgical Laboratory-Madras Center, CSIR Madras Complex, Chennai 600113 (India); Srikanth, S. [National Metallurgical Laboratory-Madras Center, CSIR Madras Complex, Chennai 600113 (India)], E-mail: s_srikanth_99@yahoo.com; Ravikumar, B.; Alex, T.C.; Das, S.K. [National Metallurgical Laboratory, Jamshedpur 831007 (India)

2009-02-15

Pure and Sr-doped LaGaO{sub 3}, LaFeO{sub 3} and LaCoO{sub 3} and Sr,Mg-doped LaGaO{sub 3} were synthesized by various wet chemical routes, namely combustion, co-precipitation and citrate-gel methods. The effect of the various process parameters on the phase purity, particle size and surface area and morphology of the synthesized powders were determined by XRD, simultaneous TG-DTA, laser light scattering, BET and scanning electron microscopy. The stability of the synthesized pure phases in oxidizing and reducing atmosphere was also studied by thermogravimetry. It was observed that pure and Sr-doped single perovskite phases of lanthanum ferrite, cobaltite and gallate and Sr,Mg-doped lanthanum gallate could be synthesized by combustion and citrate-gel methods under suitable process conditions. Synthesis using the co-precipitation method yielded incomplete reaction irrespective of the calcination temperature adopted. The citrate-gel method yielded better powder properties in terms of particle size and morphology and surface area compared to combustion synthesis. It was found that pure and Sr-doped lanthanum ferrite, lanthanum cobaltite, lanthanum gallate and Sr,Mg-doped lanthanum gallate were stable in the oxidizing atmosphere. In the reducing atmosphere, pure and Sr-doped lanthanum ferrite and Sr,Mg-doped lanthanum gallate was found to be stable at least during the timeframe of the thermogravimetric experiment whereas pure and Sr-doped lanthanum cobaltite was partially reduced in hydrogen atmosphere.

Hydrogenation Properties of TiFe Doped with Zirconium

Directory of Open Access Journals (Sweden)

Catherine Gosselin

2015-11-01

Full Text Available The goal of this study was to optimize the activation behaviour of hydrogen storage alloy TiFe. We found that the addition of a small amount of Zr in TiFe alloy greatly reduces the hydrogenation activation time. Two different procedural synthesis methods were applied: co-melt, where the TiFe was melted and afterward re-melted with the addition of Zr, and single-melt, where Ti, Fe and Zr were melted together in one single operation. The co-melted sample absorbed hydrogen at its maximum capacity in less than three hours without any pre-treatment. The single-melted alloy absorbed its maximum capacity in less than seven hours, also without pre-treatment. The reason for discrepancies between co-melt and single-melt alloys was found to be the different microstructure. The effect of air exposure was also investigated. We found that the air-exposed samples had the same maximum capacity as the argon protected samples but with a slightly longer incubation time, which is probably due to the presence of a dense surface oxide layer. Scanning electron microscopy revealed the presence of a rich Zr intergranular phase in the TiFe matrix, which is responsible for the enhanced hydrogenation properties of these Zr-doped TiFe alloys.

Enhancing hydrogen spillover and storage

Science.gov (United States)

Yang, Ralph T [Ann Arbor, MI; Li, Yingwel [Ann Arbor, MI; Lachawiec, Jr., Anthony J.

2011-05-31

Methods for enhancing hydrogen spillover and storage are disclosed. One embodiment of the method includes doping a hydrogen receptor with metal particles, and exposing the hydrogen receptor to ultrasonification as doping occurs. Another embodiment of the method includes doping a hydrogen receptor with metal particles, and exposing the doped hydrogen receptor to a plasma treatment.

Optimizing complex scandium-3,3 benzilidene BIS [4-hydroxycoumarin] with 46Sc radiotracer

International Nuclear Information System (INIS)

Khanza Aktari Dewi; Muhamad Basit Febrian; Duyeh Setiawan

2015-01-01

Coumarin, coumarin derivatives and coumarin complex compounds known to possess biological activities such as anticancer and antiviral. The reaction between the active compound coumarin derivatives with radioisotopes Sc-46 is expected to give a complex that will be marked for further investigation of its biological activity in purpose of drug development based on coumarin. This study aims to determine the optimum conditions in the synthesis of its complex compounds as well as the physico chemical characteristics including physical properties and radiochemical purity of the complex. 3.3 benzilidene bis [4-hydroxycoumarin] ligand has successfully synthesized by reacting 4-hydroxycoumarin with benzaldehyde. Complex solids formed instantly when the solution ScCl 3 labeled by Sc-46 with a pH of 5 is reacted with a ligand solution with a pH of 11 with the optimum ratio of Sc: ligand were 1:2 with optimum labeling percentage of 99,75 ± 0,02%. FTIR analysis of complex compounds and ligands show some shift in absorption due to the formation of complex. Melting point of ligand was 234°C whilst complex compound was not yet melted in maximum range of Fischer-Jons instrument at 300°C. The complex was white reddish coloured and well soluble in DMSO. Radiochemical purity of the complex Sc-(3,3 benzilidene bis [4-hydroxycoumarin]) 2 .2H 2 O was 91.22%. Complex compound of coumarin labeled by Sc-46 has been successfully synthesized and characterized with proposed molecular formula of Sc-(3,3 benzilidene bis [4-hydroxycoumarin]) 2 .2H 2 O. (author)

Polymorphous GdScO3 as high permittivity dielectric

International Nuclear Information System (INIS)

Schäfer, A.; Rahmanizadeh, K.; Bihlmayer, G.; Luysberg, M.; Wendt, F.; Besmehn, A.; Fox, A.

2015-01-01

Four different polymorphs of GdScO 3 are assessed theoretically and experimentally with respect to their suitability as a dielectric. The calculations carried out by density functional theory reveal lattice constants, band gaps and the energies of formation of three crystal phases. Experimentally all three crystal phases and the amorphous phase can be realized as thin films by pulsed laser deposition using various growth templates. Their respective crystal structures are confirmed by X-ray diffraction and transmission electron microscopy reflecting the calculated lattice constants. X-ray photoelectron spectroscopy unveils the band gaps of the different polymorphs of GdScO 3 which are above 5 eV for all films demonstrating good insulating properties. From capacitance voltage measurements, high permittivities of up to 27 for hexagonal GdScO 3 are deduced. - Highlights: • Different epitaxial polymorph phases of GdScO 3 were grown by pulsed laser deposition. • The cubic phase of GdScO 3 is reported for the first time. • All phases are proven to be useful for the use in silicon based and III–V based microelectronic devices.

Crystal structure of Na3Sc2(PO4)3 at 60 deg C

International Nuclear Information System (INIS)

Lazoryak, B.I.; Kalinin, V.B.; Stefanovich, S.Yu.; Efremov, V.A.

1980-01-01

The structure of the ferroelectric phase of Na 3 Sc 2 (PO 4 ) 3 compound was studied. Na 3 Sc 2 (PO 4 ) 3 monocrystal heated by a jet of warm N 2 was investigated at 60 deg C. The rhombohedron modification was determined: a=8.927(3), c=22.34(4) A, Z=6, space group R anti 3c. Interatomic distances and inner angles of polyhedrons in Na 3 Sc 2 (PO 4 ) 3 structure were determined

Luminescence of La3+ and Sc3+ impurity centers in YAlO3 single-crystalline films

International Nuclear Information System (INIS)

Zorenko, Yu.; Gorbenko, V.; Voznyak, T.; Zorenko, T.; Nikl, M.; Nejezchleb, K.

2008-01-01

The luminescence of La Y 3+ and Sc Y 3+ and Sc Al 3+ centers created by lanthanum and scandium ions at Y 3+ and Al 3+ cation sites of YAlO 3 perovskite lattice was investigated. The features of emission of excitons localized at the mentioned centers in YAlO 3 :La and YAlO 3 :Sc single-crystalline films were analyzed by means of time-resolved emission spectroscopy and luminescence decay kinetics measurements under excitation by synchrotron radiation at 9 and 300 K

Investigating the local structure of B-site cations in (1-x)BaTiO3-xBiScO3 and (1-x)PbTiO3-xBiScO3 using X-ray absorption spectroscopy

Science.gov (United States)

Blanchard, Peter E. R.; Grosvenor, Andrew P.

2018-05-01

The structural properties of (1-x)BaTiO3-xBiScO3 and (1-x)PbTiO3-xBiScO3 were investigated using powder X-ray diffraction and X-ray absorption spectroscopy. Diffraction measurements confirmed that substituting small amounts of BiScO3 into BaTiO3 initially stabilizes a cubic phase at x = 0.2 before impurity phases begin to form at x = 0.5. BiScO3 substitution also resulted in noticeable changes in the local coordination environment of Ti4+. X-ray absorption near-edge spectroscopy (XANES) analysis showed that replacing Ti4+ with Sc3+ results in an increase in the off-centre displacement of Ti4+ cations. Surprisingly, BiScO3 substitution has no effect on the displacement of the Ti4+ cation in the (1-x)PbTiO3-xBiScO3 solid solution.

Magnetic behaviour of hydrogenated La_0_._5Ca_0_._5MnO_3

International Nuclear Information System (INIS)

Lal, Ganesh; Punia, Khushboo; Kumar, Sudhish; Jyoti; Dolia, S.N.

2016-01-01

The half doped manganite La_0_._5Ca_0_._5MnO_3 have attracted considerable attention owing to its complex electrical and magnetic properties. This work is focused on the effects of hydrogenation on the magnetic behaviour of La_0_._5Ca_0_._5MnO_3. For hydrogenation the La_0_._5Ca_0_._5MnO_3 sample was annealed in a hydrogen atmosphere at 600°C for 6 hours in a reduction furnace and for reducing hydrogen the sample was heated in air at 600°C for 6 hours in a chamber furnace. Room temperature X-ray diffraction studies confirmed that the hydrogenation and annealing of the sample in air does not affect the single phase orthorhombic structure of La_0_._5Ca_0_._5MnO_3. These observations indicate that magnetic behaviour of La_0_._5Ca_0_._5MnO_3. can be tailored by hydrogenation

Gadolinium scandium germanide, Gd2Sc3Ge4

Directory of Open Access Journals (Sweden)

Sumohan Misra

2009-04-01

Full Text Available Gd2Sc3Ge4 adopts the orthorhombic Pu5Rh4-type structure. The crystal structure contains six sites in the asymmetric unit: two sites are statistically occupied by rare-earth atoms with Gd:Sc ratios of 0.967 (4:0.033 (4 and 0.031 (3:0.969 (3, one site (.m. symmetry is occupied by Sc atoms, and three distinct sites (two of which with .m. symmetry are occupied by Ge atoms. The rare-earth atoms form two-dimensional slabs with Ge atoms occupying the trigonal-prismatic voids.

Influence of hydrogen impurities on p-type resistivity in Mg-doped GaN films

International Nuclear Information System (INIS)

Yang, Jing; Zhao, Degang; Jiang, Desheng; Chen, Ping; Zhu, Jianjun; Liu, Zongshun; Le, Lingcong; He, Xiaoguang; Li, Xiaojing; Zhang, Y. T.; Du, G. T.

2015-01-01

The effects of hydrogen impurities on p-type resistivity in Mg-doped GaN films were investigated. It was found that hydrogen impurities may have the dual role of passivating Mg Ga acceptors and passivating donor defects. A decrease in p-type resistivity when O 2 is introduced during the postannealing process is attributed to the fact that annealing in an O 2 -containing environment can enhance the dissociation of Mg Ga -H complexes as well as the outdiffusion of H atoms from p-GaN films. However, low H concentrations are not necessarily beneficial in Mg-doped GaN films, as H atoms may also be bound at donor species and passivate them, leading to the positive effect of reduced compensation

Improved Dehydrogenation Properties of 2LiNH2-MgH2 by Doping with Li3AlH6

Directory of Open Access Journals (Sweden)

Shujun Qiu

2017-01-01

Full Text Available Doping with additives in a Li-Mg-N-H system has been regarded as one of the most effective methods of improving hydrogen storage properties. In this paper, we prepared Li3AlH6 and evaluated its effect on the dehydrogenation properties of 2LiNH2-MgH2. Our studies show that doping with Li3AlH6 could effectively lower the dehydrogenation temperatures and increase the hydrogen content of 2LiNH2-MgH2. For example, 2LiNH2-MgH2-0.1Li3AlH6 can desorb 6.43 wt % of hydrogen upon heating to 300 °C, with the onset dehydrogenation temperature at 78 °C. Isothermal dehydrogenation testing indicated that 2LiNH2-MgH2-0.1Li3AlH6 had superior dehydrogenation kinetics at low temperature. Moreover, the release of byproduct NH3 was successfully suppressed. Measurement of the thermal diffusivity suggests that the enhanced dehydrogenation properties may be ascribed to the fact that doping with Li3AlH6 could improve the heat transfer for solid–solid reaction.

Chemisorption of a hydrogen adatom on metal doped α-Zr (0 0 0 1 surfaces in a vacuum and an implicit solvation environment

Directory of Open Access Journals (Sweden)

Cheng Zeng

2017-12-01

Full Text Available First-principles calculations have been carried out to investigate the adsorption of a hydrogen adatom on 24 metal doped α-Zr (0 0 0 1 surfaces in both a vacuum and an implicit solvation environment. The dopant are the elements in the 4th and 5th periods in the periodic table. Doping elements at the tail of the 4th and 5th periods can significantly reduce the hydrogen pickup in a vacuum environment. A weighted d-band center theory is used to analyze the doping effect. On the other hand, the hydrogen adsorption energies in water are relatively lower for all doped slabs and the surface adsorption of hydrogen adatom is stronger than that in a vacuum environment, especially, for the slabs with doping elements at the tail of the 4th and 5th periods. In the solvation environment, electronegativity difference affects the adsorption. Doping elements Ag, Ga, Ge, Sn, and Sb can reduce the hydrogen pickup in vacuum, while Ag and Cu can reduce the hydrogen pickup of the zirconium alloys in solvent environment.

Hydrogen passivation of titanium impurities in silicon: Effect of doping conditions

Energy Technology Data Exchange (ETDEWEB)

Santos, P.; Coutinho, J., E-mail: jose.coutinho@ua.pt; Torres, V. J. B. [Department of Physics and I3N, University of Aveiro, Campus Santiago, 3810-193 Aveiro (Portugal); Rayson, M. J. [Department of Chemistry, University of Surrey, Guildford GU2 7XH (United Kingdom); Briddon, P. R. [School of Electrical, Electronic and Computer Engineering, Newcastle University, Newcastle Upon Tyne NE1 7RU (United Kingdom)

2014-07-21

While the contamination of solar silicon by fast diffusing transition metals can be now limited through gettering, much attention has been drawn to the slow diffusing species, especially the early 3d and 4d elements. To some extent, hydrogen passivation has been successful in healing many deep centers, including transition metals in Si. Recent deep-level transient spectroscopy (DLTS) measurements concerning hydrogen passivation of Ti revealed the existence of at least four electrical levels related to Ti{sub i}H{sub n} in the upper-half of the gap. These findings challenge the existing models regarding both the current level assignment as well as the structure/species involved in the defects. We revisit this problem by means of density functional calculations and find that progressive hydrogenation of interstitial Ti is thermodynamically stable in intrinsic and n-doped Si. Full passivation may not be possible to attain in p-type Si as Ti{sub i}H{sub 3} and Ti{sub i}H{sub 4} are metastable against dissociation and release of bond-centered protons. All DLTS electron traps are assigned, namely, E40′ to Ti{sub i}H(-/0), E170′ to Ti{sub i}H{sub 3}(0/+), E(270) to Ti{sub i}H{sub 2}(0/+), and E170 to Ti{sub i}H(0/+) transitions. Ti{sub i}H{sub 4} is confirmed to be electrically inert.

Sol–gel derived silica/chitosan/Fe3O4 nanocomposite for direct electrochemistry and hydrogen peroxide biosensing

International Nuclear Information System (INIS)

Satvekar, R K; Rohiwal, S S; Tiwari, A P; Raut, A V; Tiwale, B M; Pawar, S H

2015-01-01

A novel strategy to fabricate hydrogen peroxide third generation biosensor has been developed from sol–gel of silica/chitosan (SC) organic–inorganic hybrid material assimilated with iron oxide magnetic nanoparticles (Fe 3 O 4 ). The large surface area of Fe 3 O 4 and porous morphology of the SC composite facilitates a high loading of horseradish peroxidase (HRP). Moreover, the entrapped enzyme preserves its conformation and biofunctionality. The fabrication of hydrogen peroxide biosensor has been carried out by drop casting of the SC/F/HRP nanocomposite on glassy carbon electrode (GCE) for study of direct electrochemistry. The x-ray diffraction (XRD) pattern and transmission electron microscopy (TEM) confirms the phase purity and particle size of as-synthesized Fe 3 O 4 nanoparticles, respectively. The nanocomposite was characterized by UV–vis spectroscopy, fluorescence spectroscopy and Fourier transform infrared (FTIR) for the characteristic structure and conformation of enzyme. The surface topographies of the nanocomposite thin films were investigated by scanning electron microscopy (SEM). Dynamic light scattering (DLS) was used to determine the particle size distribution. The electrostatic interactions of the SC composite with Fe 3 O 4 nanoparticles were studied by the zeta potential measurement. Electrochemical impedance spectroscopy (EIS) of the SC/F/HRP/GCE electrode displays Fe 3 O 4 nanoparticles as an excellent candidate for electron transfer. The SC/F/HRP/GCE exhibited a pair of well-defined quasi reversible cyclic voltammetry peaks due to the redox couple of HRP-heme Fe (III)/Fe (II) in pH 7.0 potassium phosphate buffer. The biosensor was employed to detect H 2 O 2 with linear range of 5 μM to 40 μM and detection limit of 5 μM. The sensor displays excellent selectivity, sensitivity, good reproducibility and long term stability. (paper)

PEMODELAN KONDUKTIVITAS ION DALAM STRUKTUR Li2Sc3(PO43 (Modeling Ionic Conductivity in Li2Sc3(PO43 Structure

Directory of Open Access Journals (Sweden)

Akram La Kilo

2011-11-01

Full Text Available ABSTRAK Fasa Li2Sc3(PO43 merupakan material konduktor superionik yang dapat diaplikasikan sebagai baterai yang dapat diisi ulang (rechargeable. Ion Li+ dalam struktur Li2Sc3(PO4 dapat mengalami migrasi dari posisi terisi ke posisi kosong. Penelitian ini telah memodelkan migrasi ion Li+ dalam struktur Li2Sc3(PO4 dengan menggunakan metode bond valence sum (BVS. Metode ini dapat memprediksi bilangan oksidasi suatu atom berdasarkan jarak dengan atom-atom tetangga. Source code berbasis BVS yang digunakan adalah JUMPITER yang mensimulasi efek gaya listrik eksternal yang bertindak pada ion litium sehingga nilai BVS litium dapat dipetakan terhadap jarak. Hasil simulasi menunjukkan bahwa konduksi ion Li+ dapat terjadi pada arah [010], [101], dan [120]. Namun, lintasan konduksi ion Li+ lebih mudah terjadi pada arah [120] atau bidang ab dengan nilai maksimum BVS adalah 0,982. ABSTRACT g-phase of Li2Sc3(PO43 is a lithium super ionic conductor which can be applied as a rechargeable lithium battery. Lithium ions of g-Li2Sc3(PO43 can migrate from occupied site to vacant site. In this research, simulation of Li+ ions migration in the structure of g-Li2Sc3(PO43 carried out using bond valence sum (BVS to predict the oxidation state of Li+ion based on the distance of the ion to neighboring atoms. BVS-based code used JUMPITER to simulate the effect of external electrical force acting on the lithium ions to produce the lithium BVS value which can be mapped to the distance. The simulation results shows that Li+ ion conduction can be occurred on [010], [101], and [120] directions. However, the Li ion conduction pathway occur more easily in the direction of [120] or ab plane with the BVS maximum value is 0.982.

Evaluation of charge storage ability of chrome doped Mn2O3 nanostructures derived by cathodic electrodeposition

Directory of Open Access Journals (Sweden)

Hamideh Darjazi

2016-12-01

Full Text Available A facile synthetic route has been proposed to prepare cauliflower-like nanostructures of Cr doped Mn2O3. The synthesis was carried out by constant current cathodic electrodeposition from Mn2+ nitrate solutions containing minor amounts of dichromate. It was found that the presence of Cr mediates the formation of cathodic MnO2 which then reacts with the excess Mn2+ species to form Mn2O3 nanostructures. X-Ray Diffraction (XRD, Scanning Electron Microscopy (SEM and Differential Thermal Analysis (DTA were used to characterize the nanostructures. The storage ability of the obtained nanostructures was investigated by cyclic voltammetry (CV in 0.5 M Na2SO4 solution. The results indicated that the Cr doped manganese oxide material shows better performance than the non-doped one, and the charge capacity (SC of doped manganese oxide (218 F/g was higher than pure manganese oxide (208 F/g.

Natively textured surface hydrogenated gallium-doped zinc oxide transparent conductive thin films with buffer layers for solar cells

Energy Technology Data Exchange (ETDEWEB)

Chen, Xin-liang, E-mail: cxlruzhou@163.com; Wang, Fei; Geng, Xin-hua; Huang, Qian; Zhao, Ying; Zhang, Xiao-dan

2013-09-02

Natively textured surface hydrogenated gallium-doped zinc oxide (HGZO) thin films have been deposited via magnetron sputtering on glass substrates. These natively textured HGZO thin films exhibit rough pyramid-like textured surface, high optical transmittances in the visible and near infrared region and excellent electrical properties. The experiment results indicate that tungsten-doped indium oxide (In{sub 2}O{sub 3}:W, IWO) buffer layers can effectively improve the surface roughness and enhance the light scattering ability of HGZO thin films. The root-mean-square roughness of HGZO, IWO (10 nm)/HGZO and IWO (30 nm)/HGZO thin films are 28, 44 and 47 nm, respectively. The haze values at the wavelength of 550 nm increase from 7.0% of HGZO thin film without buffer layer to 18.37% of IWO (10 nm)/HGZO thin film. The optimized IWO (10 nm)/HGZO exhibits a high optical transmittance of 82.18% in the visible and near infrared region (λ ∼ 400–1100 nm) and excellent electrical properties with a relatively low sheet resistance of 3.6 Ω/□ and the resistivity of 6.21 × 10{sup −4} Ωcm. - Highlights: • Textured hydrogenated gallium-doped zinc oxide (HGZO) films were developed. • Tungsten-doped indium oxide (IWO) buffer layers were applied for the HGZO films. • Light-scattering ability of the HGZO films can be improved through buffer layers. • Low sheet resistance and high haze were obtained for the IWO(10 nm)/HGZO film. • The IWO/HGZO films are promising transparent conductive layers for solar cells.

Investigation on the elastic properties of Gd-Sc-Al garnet by the Mandelstam-Brillouin light scattering method

International Nuclear Information System (INIS)

Zharikov, E.V.; Zagumennyj, A.I.; Kitaeva, V.F.; Lutts, G.B.; Terskov, D.B.

1991-01-01

The Gd-Sc-Al garnet (GSAG) crystals grown from the melt with composition Gd 2.88 Sc 1.89 Al 3.23 O 12 , were investigated. The GSAG doped with chromium was also studied. The Mandelstam-Brillouin (MB) light scattering in the GSAG crystals was observed. The garnet elastic components were determined using the data on the MB component shifts, the products of the elastic constants by molar volume were calculated as well. The GSAG is elastically anisotropic. The doping addition introduction do not cause noticeable change in the elastic properties. The obtained values of elastic constants and their combinations for GSAG were compared with the data for aluminium and gallium garnets. The comparison has shown that the values of elastic constants for GSAG is closer to those for Gd-Sc-Ga garnet than to the corresponding values for the Y-Al one

Time-Dependent Density Functional Theory Analysis of Triphenylamine-Functionalized Graphene Doped with Transition Metals for Photocatalytic Hydrogen Production.

Science.gov (United States)

Mota, Elder A V; Neto, Abel F G; Marques, Francisco C; Mota, Gunar V S; Martins, Marcelo G; Costa, Fabio L P; Borges, Rosivaldo S; Neto, Antonio M J C

2018-07-01

The electronic structures and optical properties of triphenylamine-functionalized graphene (G-TPA) doped with transition metals, using water as a solvent, were theoretically investigated to verify the efficiency of photocatalytic hydrogen production with the use of transition metals. This study was performed by Density Functional Theory and Time-dependent Density Functional Theory through Gaussian 09W software, adopting the B3LYP functional for all structures. The 6-31g(d) basis set was used for H, C and N atoms, and the LANL2DZ basis set for transition metals using the Effective Core Potentials method. Two approaches were adopted: (1) using single metallic dopants (Ni, Pd, Fe, Os and Pt) and (2) using combinations of Ni with the other dopants (NiPd, NiPt, NiFe and NiOs). The DOS spectra reveal an increase of accessible states in the valence shell, in addition to a gap decrease for all dopants. This doping also increases the absorption in the visible region of solar radiation where sunlight is most intense (400 nm to 700 nm), with additional absorption peaks. The results lead us to propose the G-TPA structures doped with Ni, Pd, Pt, NiPt or NiPd to be novel catalysts for the conversion of solar energy for photocatalytic hydrogen production, since they improve the absorption of solar energy in the range of interest for solar radiation; and act as reaction centers, reducing the required overpotential for hydrogen production from water.

Highly efficient hydrogen evolution based on Ni3S4@MoS2 hybrids supported on N-doped reduced graphene oxide

Science.gov (United States)

Xu, Xiaobing; Zhong, Wei; Wu, Liqian; Sun, Yuan; Wang, Tingting; Wang, Yuanqi; Du, Youwei

2018-01-01

Hydrogen evolution reaction (HER) through water splitting at low overpotential is an appealing technology to produce renewable energy, wherein the design of stable electrocatalysts is very critical. To achieve optimal electrochemical performance, a highly efficient and stable noble-metal-free HER catalyst is synthesized by means of a facile hydrothermal co-synthesis. It consists of Ni3S4 nanosheets and MoS2 nanolayers supported on N-doped reduced graphene oxide (Ni3S4/MoS2@N-rGO). The optimized sample provides a large amount of active sites that benefit electron transfer in 3D conductive networks. Thanks to the strong synergistic effect in the catalyst network, we achieved a low overpotential of 94 mV, a small Tafel slope of 56 mV/dec and remarkable durability in an acidic medium.

Molecular adsorption of hydrogen peroxide on N- and Fe-doped titania nanoclusters

Energy Technology Data Exchange (ETDEWEB)

Mohajeri, Afshan, E-mail: amohajeri@shirazu.ac.ir; Dashti, Nasimeh Lari

2017-06-15

Highlights: • The stability and electronic properties of N/Fe-doped (TiO{sub 2}){sub n} clusters with n = 5,6 were studied. • The adsorption H{sub 2}O{sub 2} on the surface of doped clusters has been investigated. • This is the first report of H{sub 2}O{sub 2} adsorption onto the (TiO{sub 2}){sub n} cluster in the presence of metal and non-metal dopants. • The effect of N and Fe dopants on interaction strength was studied. - Abstract: Titanium dioxide (titania) nanoparticles have been extensively investigated for photocatalytic applications such as the decomposition and adsorption of pollutant and undesirable compound in air and waste water. In this context, the present article reports the molecular adsorption of hydrogen peroxide on the surface of doped titania clusters. Density functional theory calculations were performed to investigate the structures and electronic properties of two nanoscale (TiO{sub 2}){sub n} clusters (n = 5,6) modified by nitrogen and iron dopants. The relative stability of all possible N-doped and Fe-doped isomers has been compared with each other and with the parent cluster. It was found that the Fe-doped clusters are in general more stable than the N-doped counterparts. Moreover, after N/Fe doping an enhanced in the magnetization of the clusters is observed. In the second part, we have investigated different modes of H{sub 2}O{sub 2} adsorption on the lowest-energy isomers of doped clusters. In almost all the cases, the adsorptions on the doped clusters are found to be less exothermic than on the corresponding undoped parent cluster. Our results highlight the essential role of charge transfer into the interaction between H{sub 2}O{sub 2} and doped (TiO{sub 2}){sub n} clusters, especially for Fe-doped clusters.

LHCb Data Replication During SC3

CERN Multimedia

Smith, A

2006-01-01

LHCb's participation in LCG's Service Challenge 3 involves testing the bulk data transfer infrastructure developed to allow high bandwidth distribution of data across the grid in accordance with the computing model. To enable reliable bulk replication of data, LHCb's DIRAC system has been integrated with gLite's File Transfer Service middleware component to make use of dedicated network links between LHCb computing centres. DIRAC's Data Management tools previously allowed the replication, registration and deletion of files on the grid. For SC3 supplementary functionality has been added to allow bulk replication of data (using FTS) and efficient mass registration to the LFC replica catalog.Provisional performance results have shown that the system developed can meet the expected data replication rate required by the computing model in 2007. This paper details the experience and results of integration and utilisation of DIRAC with the SC3 transfer machinery.

Development of Field-Controlled Smart Optic Materials (ScN, AlN) with Rare Earth Dopants

Science.gov (United States)

Kim, Hyun-Jung; Park, Yeonjoon; King, Glen C.; Choi, Sang H.

2012-01-01

The purpose of this investigation is to develop the fundamental materials and fabrication technology for field-controlled spectrally active optics that are essential for industry, NASA, and DOD applications such as: membrane optics, filters for LIDARs, windows for sensors, telescopes, spectroscopes, cameras, flat-panel displays, etc. ScN and AlN thin films were fabricated on c-axis Sapphire (0001) or quartz substrate with the RF and DC magnetron sputtering. The crystal structure of AlN in fcc (rocksalt) and hcp (wurtzite) were controlled. Advanced electrical characterizations were performed, including I-V and Hall Effect Measurement. ScN film has a free carrier density of 5.8 x 10(exp 20)/per cubic centimeter and a conductivity of 1.1 x 10(exp 3) per centimeter. The background ntype conductivity of as-grown ScN has enough free electrons that can readily interact with the photons. The high density of free electrons and relatively low mobility indicate that these films contain a high level of shallow donors as well as deep levels. Also, the UV-Vis spectrum of ScN and AlN thin films with rare earth elements (Er or Ho) were measured at room temperature. Their optical band gaps were estimated to be about 2.33eV and 2.24eV, respectively, which are obviously smaller than that of undoped thin film ScN (2.4eV). The red-shifted absorption onset gives direct evidence for the decrease of band gap (Eg) and the energy broadening of valence band states are attributable to the doping. As the doped elements enter the ScN crystal lattices, the localized band edge states form at the doped sites with a reduction of Eg. Using a variable angle spectroscopic ellipsometer, the decrease in refractive index with applied field is observed with a smaller shift in absorption coefficient.

Effects of hydrogen gas on properties of tin-doped indium oxide films deposited by radio frequency magnetron sputtering method

International Nuclear Information System (INIS)

Kim, Do-Geun; Lee, Sunghun; Lee, Gun-Hwan; Kwon, Sik-Chol

2007-01-01

Tin-doped indium oxide (ITO) films were deposited at ∼ 70 deg. C of substrate temperature by radio frequency magnetron sputtering method using an In 2 O 3 -10% SnO 2 target. The effect of hydrogen gas ratio [H 2 / (H 2 + Ar)] on the electrical, optical and mechanical properties was investigated. With increasing the amount of hydrogen gas, the resistivity of the samples showed the lowest value of 3.5 x 10 -4 Ω.cm at the range of 0.8-1.7% of hydrogen gas ratio, while the resistivity increases over than 2.5% of hydrogen gas ratio. Hall effect measurements explained that carrier concentration and its mobility are strongly related with the resistivity of ITO films. The supplement of hydrogen gas also reduced the residual stress of ITO films up to the stress level of 110 MPa. The surface roughness and the crystallinity of the samples were investigated by using atomic force microscopy and x-ray diffraction, respectively

Hydrogen storage property of nanoporous carbon aerogels

International Nuclear Information System (INIS)

Shen Jun; Liu Nianping; Ouyang Ling; Zhou Bin; Wu Guangming; Ni Xingyuan; Zhang Zhihua

2011-01-01

Carbon aerogels were prepared from resorcinol and formaldehyde via sol-gel process, high temperature carbonization and atmospheric pressure drying technology with solvent replacement. By changing the resorcinol-sodium carbonate molar ratio and the mass fraction of the reactants,resorcinol and formaldehyde, the pore structure of carbon aerogels can be controlled and the palladium-doped carbon aerogels were prepared.By transmission electron microscopy (TEM), X-ray diffraction (XRD) spectra, it is confirmed that the Pd exists in the skeleton structure of carbon aerogels as a form of nano simple substance pellet. The specific surface area is successfully raised by 2 times, and palladium-doped carbon aerogels with a specific surface area of 1 273 m 2 /g have been obtained by carrying out the activation process as the post-processing to the doped carbon aerogels. The hydrogen adsorption results show that the saturated hydrogen storage mass fraction of the carbon aerogels with the specific surface area of 3 212 m 2 /g is 3% in the condition of 92 K, 3.5 MPa, and 0.84% in the condition of 303 K, 3.2 MPa. In addition, the hydrogen adsorption test of palladium-doped carbon aerogels at room temperature (303 K) shows that the total hydrogen storage capacity of doped carbon aerogels is declined due to the relative small specific surface, but the hydrogen storage of unit specific surface area is enhanced. (authors)

Mesoscopic quantum effects in a bad metal, hydrogen-doped vanadium dioxide

Science.gov (United States)

Hardy, Will J.; Ji, Heng; Paik, Hanjong; Schlom, Darrell G.; Natelson, Douglas

2017-05-01

The standard treatment of quantum corrections to semiclassical electronic conduction assumes that charge carriers propagate many wavelengths between scattering events, and succeeds in explaining multiple phenomena (weak localization magnetoresistance (WLMR), universal conductance fluctuations, Aharonov-Bohm oscillations) observed in polycrystalline metals and doped semiconductors in various dimensionalities. We report apparent WLMR and conductance fluctuations in H x VO2, a poor metal (in violation of the Mott-Ioffe-Regel limit) stabilized by the suppression of the VO2 metal-insulator transition through atomic hydrogen doping. Epitaxial thin films, single-crystal nanobeams, and nanosheets show similar phenomenology, though the details of the apparent WLMR seem to depend on the combined effects of the strain environment and presumed doping level. Self-consistent quantitative analysis of the WLMR is challenging given this and the high resistivity of the material, since the quantitative expressions for WLMR are derived assuming good metallicity. These observations raise the issue of how to assess and analyze mesoscopic quantum effects in poor metals.

Investigation of low-resistivity from hydrogenated lightly B-doped diamond by ion implantation

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Cui Xia Yan et al

2008-01-01

Full Text Available We have implanted boron (B ions (dosage: 5×1014 cm-2 into diamond and then hydrogenated the sample by implantating hydrogen ions at room temperature. A p-type diamond material with a low resistivity of 7.37 mΩ cm has been obtained in our experiment, which suggests that the hydrogenation of B-doped diamond results in a low-resistivity p-type material. Interestingly, inverse annealing, in which carrier concentration decreased with increasing annealing temperature, was observed at annealing temperatures above 600 °C. In addition, the formation mechanism of a low-resistivity material has been studied by density functional theory calculation using a plane wave method.

Hydrogen diffusion and microstructure in undoped and boron-dope hydrogenated amorphous silicon: An IR and SIMS study

International Nuclear Information System (INIS)

Mitra, S.

1991-01-01

Hydrogenated amorphous silicon (a-Si:H) prepared by rf sputtering of a polycrystalline Si target at various rf powers 50 ≤ P ≤ 550 W (0.27--2.97 W/cm 2 ), target to substrate distance 1 ≤ d ≤ 2 double-prime, and varying hydrogen partial pressures. Doping was accomplished by introducing diborane (B 2 H 6 ) in the plasma. Hydrogen diffusion was studied from the depth profiles obtained from the SIMS on multilayered a-Si:H/a-Si:(H,D)/a-Si:H samples. The properties of the samples were characterized by IR absorption, optical gap measurements and ESR. IR yielded quantitative and qualitative information total hydrogen content and the nature of the hydrogen bonding, respectively. Hence the hydrogen microstructure of the samples could be varied in a systematic manner and monitored from the hydrogen vibrational modes. The ESR gave information on the number of paramagnetic defects per unit volume in the samples. The IR absorption of both as-deposited and annealed samples were closely monitored and the results clearly demonstrate a strong correlation between hydrogen diffusion and its microstructure. It is shown that microvoids in a-Si:H play a critical role in the process of diffusion by inducing deep hydrogen trapping sites that render them immobile. Consequently, as the microvoid density increases beyond a critical density hydrogen diffusion is totally quenched. The diffusion results are discussed both in the context of multiple trapping transport of hydrogen in an exponential distribution of trapping sites and the floating bond model

Hydrogen adsorption and desorption with 3D silicon nanotube-network and film-network structures: Monte Carlo simulations

International Nuclear Information System (INIS)

Li, Ming; Kang, Zhan; Huang, Xiaobo

2015-01-01

Hydrogen is clean, sustainable, and renewable, thus is viewed as promising energy carrier. However, its industrial utilization is greatly hampered by the lack of effective hydrogen storage and release method. Carbon nanotubes (CNTs) were viewed as one of the potential hydrogen containers, but it has been proved that pure CNTs cannot attain the desired target capacity of hydrogen storage. In this paper, we present a numerical study on the material-driven and structure-driven hydrogen adsorption of 3D silicon networks and propose a deformation-driven hydrogen desorption approach based on molecular simulations. Two types of 3D nanostructures, silicon nanotube-network (Si-NN) and silicon film-network (Si-FN), are first investigated in terms of hydrogen adsorption and desorption capacity with grand canonical Monte Carlo simulations. It is revealed that the hydrogen storage capacity is determined by the lithium doping ratio and geometrical parameters, and the maximum hydrogen uptake can be achieved by a 3D nanostructure with optimal configuration and doping ratio obtained through design optimization technique. For hydrogen desorption, a mechanical-deformation-driven-hydrogen-release approach is proposed. Compared with temperature/pressure change-induced hydrogen desorption method, the proposed approach is so effective that nearly complete hydrogen desorption can be achieved by Si-FN nanostructures under sufficient compression but without structural failure observed. The approach is also reversible since the mechanical deformation in Si-FN nanostructures can be elastically recovered, which suggests a good reusability. This study may shed light on the mechanism of hydrogen adsorption and desorption and thus provide useful guidance toward engineering design of microstructural hydrogen (or other gas) adsorption materials

Enhanced magnetic and ferroelectric properties in scandium doped nano Bi{sub 2}Fe{sub 4}O{sub 9}

Energy Technology Data Exchange (ETDEWEB)

Dutta, Dimple P., E-mail: dimpled@barc.gov.in [Chemistry Division, Bhabha Atomic Research Centre, Mumbai 400085 (India); Sudakar, C.; Mocherla, Pavana S.V. [Department of Physics, IIT Madras, Chennai 600 036 (India); Mandal, Balaji P.; Jayakumar, Onnatu D. [Chemistry Division, Bhabha Atomic Research Centre, Mumbai 400085 (India); Tyagi, Avesh K., E-mail: aktyagi@barc.gov.in [Chemistry Division, Bhabha Atomic Research Centre, Mumbai 400085 (India)

2012-08-15

In this study we report the synthesis of undoped and Sc{sup 3+} doped Bi{sub 2}Fe{sub 4}O{sub 9} nanoparticles using sonochemical technique. X-ray diffraction reveals that all samples are single phase with no impurities detected. EDS analysis was done to confirm the extent of Sc{sup 3+} doping in the samples. The size and morphology of the nanoparticles have been analyzed using scanning electron microscopy (SEM) and transmission electron microscopy (TEM). The Bi{sub 2}Fe{sub 4}O{sub 9} nanoparticles show a weak ferromagnetic behavior at room temperature, which is quite different from the linear M-H relationship reported for bulk Bi{sub 2}Fe{sub 4}O{sub 9}. A magnetization of 0.144 {mu}B/f.u. is obtained at 300 K, which is mainly attributed to the uncompensated moments at the disordered particle surface resulting from the reduced coordination of the surface spins, arising due to lattice strain or oxygen deficiency. Addition of Sc{sup 3+} dopant in varying concentrations in these Bi{sub 2}Fe{sub 4}O{sub 9} nanoparticles, improves their magnetic as well as ferroelectric properties. The leakage current is considerably reduced and electric polarization increases significantly in case of Bi{sub 2}Fe{sub 4(1-x)}Sc{sub x}O{sub 9} (x = 0.1) nanoparticles. Thus it can be inferred that Sc{sup 3+} doped Bi{sub 2}Fe{sub 4}O{sub 9} nanoparticles shows promise as good multiferroic materials. -- Graphical abstract: Undoped and Sc{sup 3+} doped Bi{sub 2}Fe{sub 4}O{sub 9} nanoparticles have been synthesized using sonochemical technique. The bi-functionalities of Sc{sup 3+} doped Bi{sub 2}Fe{sub 4}O{sub 9} nanoparticles have been demonstrated. The Bi{sub 2}Fe{sub 4(1-x)}Sc{sub x}O{sub 9} (x = 0.1) nanoparticles showed enhanced magnetic and ferroelectric properties with considerably less lossy characteristics compared to the bulk Bi{sub 2}Fe{sub 4}O{sub 9}. Highlights: Black-Right-Pointing-Pointer Phase pure Bi{sub 2}Fe{sub 4}O{sub 9} nanostructures synthesized using a facile

Creating Two-Dimensional Electron Gas in Nonpolar/Nonpolar Oxide Interface via Polarization Discontinuity: First-Principles Analysis of CaZrO3/SrTiO3 Heterostructure.

Science.gov (United States)

Nazir, Safdar; Cheng, Jianli; Yang, Kesong

2016-01-13

We studied strain-induced polarization and resulting conductivity in the nonpolar/nonpolar CaZrO3/SrTiO3 (CZO/STO) heterostructure (HS) system by means of first-principles electronic structure calculations. By modeling four types of CZO/STO HS-based slab systems, i.e., TiO2/CaO and SrO/ZrO2 interface models with CaO and ZrO2 surface terminations in each model separately, we found that the lattice-mismatch-induced compressive strain leads to a strong polarization in the CZO film and that as the CZO film thickness increases there exists an insulator-to-metal transition. The polarization direction and critical thickness of the CZO film for forming interfacial metallic states depend on the surface termination of CZO film in both types of interface models. In the TiO2/CaO and SrO/ZrO2 interface models with CaO surface termination, the strong polarization drives the charge transfer from the CZO film to the first few TiO2 layers in the STO substrate, leading to the formation of two-dimensional electron gas (2DEG) at the interface. In the HS models with ZrO2 surface termination, two polarization domains with opposite directions are in the CZO film, which results in the charge transfer from the middle CZO layer to the interface and surface, respectively, leading to the coexistence of the 2DEG on the interface and the two-dimensional hole gas (2DHG) at the middle CZO layer. These findings open a new avenue to achieve 2DEG (2DHG) in perovskite-based HS systems via polarization discontinuity.

Hydrogen storage in N- and B-doped graphene decorated by small platinum clusters: A computational study

Science.gov (United States)

Chen, I.-Nan; Wu, Shiuan-Yau; Chen, Hsin-Tsung

2018-05-01

In this work, we perform density functional theory (DFT) calculations to investigate the hydrogen adsorption on Pt4 cluster supported on pristine, B-, and N-doped graphene sheets. It is found that the doping B or N atom in the graphene could enhance the interaction between the Pt4 cluster and the supporting substrate. The first H2 molecule is found to be dissociative chemisorption on the three substrates. Further, dissociative and molecular adsorption of multiple H2 molecules are co-adsorbed on the three substrates. In addition, the interaction between Pt4(H2)x and the substrate is illustrated for the stability of Pt4(H2)x on the substrate. AIMD simulation is also performed to verify the stability and hydrogen storage. Accordingly, the B-graphene is predicted to be the most potential materials for hydrogen storage among these three materials.

High activity of Ag-doped Cd0.1Zn0.9S photocatalyst prepared by the hydrothermal method for hydrogen production under visible-light irradiation

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Leny Yuliati

2014-05-01

Full Text Available Background: The hydrothermal method was used as a new approach to prepare a series of Ag-doped Cd0.1Zn0.9S photocatalysts. The effect of Ag doping on the properties and photocatalytic activity of Cd0.1Zn0.9S was studied for the hydrogen production from water reduction under visible light irradiation.Results: Compared to the series prepared by the co-precipitation method, samples prepared by the hydrothermal method performed with a better photocatalytic activity. The sample with the optimum amount of Ag doping showed the highest hydrogen production rate of 3.91 mmol/h, which was 1.7 times higher than that of undoped Cd0.1Zn0.9S. With the Ag doping, a red shift in the optical response was observed, leading to a larger portion of the visible light absorption than that of without doping. In addition to the larger absorption in the visible-light region, the increase in photocatalytic activity of samples with Ag doping may also come from the Ag species facilitating electron–hole separation.Conclusion: This study demonstrated that Ag doping is a promising way to enhance the activity of Cd0.1Zn0.9S photocatalyst.

Cyclic etching of tin-doped indium oxide using hydrogen-induced modified layer

Science.gov (United States)

Hirata, Akiko; Fukasawa, Masanaga; Nagahata, Kazunori; Li, Hu; Karahashi, Kazuhiro; Hamaguchi, Satoshi; Tatsumi, Tetsuya

2018-06-01

The rate of etching of tin-doped indium oxide (ITO) and the effects of a hydrogen-induced modified layer on cyclic, multistep thin-layer etching were investigated. It was found that ITO cyclic etching is possible by precisely controlling the hydrogen-induced modified layer. Highly selective etching of ITO/SiO2 was also investigated, and it was suggested that cyclic etching by selective surface adsorption of Si can precisely control the etch rates of ITO and SiO2, resulting in an almost infinite selectivity for ITO over SiO2 and in improved profile controllability.

Influence of screening effect on hydrogen passivation of hole silicon

International Nuclear Information System (INIS)

Aleksandrov, O.V.

2002-01-01

The simulation of hole silicon passivation during hydrogen diffusion with account of hydrogen-acceptor pairs formation, internal electrical field and screening effect has been carried out. Screening by free carriers of hydrogen and acceptor ions results in shortening their interaction radii and slacking the concentration dependence of hydrogen diffusivity at high level of silicon doping. The consistency of simulated and experimental profiles of holes and hydrogen-acceptor pairs is reached in a broad band of doping levels from 4 x 10 14 to 1.2 x 10 20 cm -3 at the pair binding energy of 0.70-0.79 eV while the radius of the Coulomb interaction of hydrogen and boron ions is equal to 35 A under low doping and decrease with increasing doping level [ru

Investigation of the mechanism responsible for the photoluminescence enhancement with Li+ co-doping in highly thermally stable white-emitting Sr8ZnSc(PO4)7:Dy3+ phosphor

International Nuclear Information System (INIS)

Gou, Jing; Fan, Jingyan; Luo, Meng; Zuo, Shengnan

2017-01-01

The strategy of co-doping Li + was used with the aim of enhancing the emission intensities of Sr 8 ZnSc(PO 4 ) 7 under near ultraviolet excitation. The luminescence enhancement was related to the deep defects V O ¨ which were produced by the introduction of Li + ion. Furthermore, much deep V O ¨ were produced with the incorporation amount of Li + ion increasing. As the sensitizer, the produced deep V O ¨ can effectively tunnelling transfer energy to the nearby activator Dy 3+ resulting in the photoluminescence enhancement in SZSPO:1.5%Dy 3+ ,5%Li + . In addition, its yellow/blue emitting ratio and photoluminescent quantum yields both were improved under longer wavelength excitation. Furthermore, the excellent thermal stability of optimal SZSPO:1.5%Dy 3+ ,5%Li + excelled over commercial phosphor DS-200 below 225 °C. The electroluminescence properties of fabricated ABPD-WLED reach the optimum with V=10 V and I=800 mA (λ ex =365 nm) or 700 mA (λ ex =388 nm), then the bright white luminescence can be obviously observed. These photoluminescence, electroluminescence and thermal properties testified the potential application of Sr 8 ZnSc(PO 4 ) 7 :1.5%Dy 3+ ,5%Li + as a new-style warm-white emitting LEDs phosphor. - Graphical abstract: The mechanism of the luminescence enhancement is consider as that a little amount introduction of Li + ion can produce defects Li Zn ′ and oxygen vacancies V O ¨, and with the incorporation amount of Li + increasing, the more deep V O ¨ are produced. As sensitizer, the productive deeper V O ¨ can effectively tunneling transfer energy to nearby activator Dy 3+ inducing its photoluminescence enhancement.

A study of scandia and rhenium doped tungsten matrix dispenser cathode

Science.gov (United States)

Wang, Jinshu; Li, Lili; Liu, Wei; Wang, Yanchun; Zhao, Lei; Zhou, Meiling

2007-10-01

Scandia and rhenium doped tungsten powders were prepared by solid-liquid doping combined with two-step reduction method. The experimental results show that scandia was distributed evenly on the surface of tungsten particles. The addition of scandia and rhenium could decrease the particle size of doped tungsten, for example, the tungsten powders doped with Sc 2O 3 and Re had the average size of about 50 nm in diameter. By using this kind of powder, scandia and rhenium doped tungsten matrix with the sub-micrometer sized tungsten grains was obtained. This kind of matrix exhibited good anti-bombardment insensitivity at high temperature. The emission property result showed that high space charge limited current densities of more than 60 A/cm 2 at 900 °C could be obtained for this cathode. A Ba-Sc-O multilayer about 100 nm in thickness formed at the surface of cathode after activation led to the high emission property.

PALLADIUM DOPED TIN OXIDE BASED HYDROGEN GAS SENSORS FOR SAFETY APPLICATIONS

International Nuclear Information System (INIS)

Kasthurirengan, S.; Behera, Upendra; Nadig, D. S.

2010-01-01

Hydrogen is considered to be a hazardous gas since it forms a flammable mixture between 4 to 75% by volume in air. Hence, the safety aspects of handling hydrogen are quite important. For this, ideally, highly selective, fast response, small size, hydrogen sensors are needed. Although sensors based on different technologies may be used, thin-film sensors based on palladium (Pd) are preferred due to their compactness and fast response. They detect hydrogen by monitoring the changes to the electrical, mechanical or optical properties of the films. We report the development of Pd-doped tin-oxide based gas sensors prepared on thin ceramic substrates with screen printed platinum (Pt) contacts and integrated nicrome wire heaters. The sensors are tested for their performances using hydrogen-nitrogen gas mixtures to a maximum of 4%H 2 in N 2 . The sensors detect hydrogen and their response times are less than a few seconds. Also, the sensor performance is not altered by the presence of helium in the test gas mixtures. By the above desired performance characteristics, field trials of these sensors have been undertaken. The paper presents the details of the sensor fabrication, electronic circuits, experimental setup for evaluation and the test results.

Synthesis and Characterization of Highly Sensitive Hydrogen (H2 Sensing Device Based on Ag Doped SnO2 Nanospheres

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Zhaorui Lu

2018-03-01

Full Text Available In this paper, pure and Ag-doped SnO2 nanospheres were synthesized by hydrothermal method and characterized via X-ray powder diffraction (XRD, field emission scanning electron microscopy (FESEM, energy dispersive spectroscopy (EDS, and X-ray photoelectron spectra (XPS, respectively. The gas sensing performance of the pure, 1 at.%, 3 at.%, and 5 at.% Ag-doped SnO2 sensing devices toward hydrogen (H2 were systematically evaluated. The results indicated that compared with pure SnO2 nanospheres, Ag-doped SnO2 nanospheres could not only decrease the optimum working temperature but also significantly improve H2 sensing such as higher gas response and faster response-recovery. Among all the samples, the 3 at.% Ag-doped SnO2 showed the highest response 39 to 100 μL/L H2 at 300 °C. Moreover, its gas sensing mechanism was discussed, and the results will provide reference and theoretical guidance for the development of high-performance SnO2-based H2 sensing devices.

Investigation of charge compensation in indium-doped tin dioxide by hydrogen insertion via annealing under humid conditions

International Nuclear Information System (INIS)

Watanabe, Ken; Ohsawa, Takeo; Ross, Emily M.; Adachi, Yutaka; Haneda, Hajime; Sakaguchi, Isao; Takahashi, Ryosuke; Bierwagen, Oliver; White, Mark E.; Tsai, Min-Ying; Speck, James S.; Ohashi, Naoki

2014-01-01

The behavior of hydrogen (H) as an impurity in indium (In)-doped tin dioxide (SnO 2 ) was investigated by mass spectrometry analyses, with the aim of understanding the charge compensation mechanism in SnO 2 . The H-concentration of the In-doped SnO 2 films increased to (1–2) × 10 19  cm −3 by annealing in a humid atmosphere (WET annealing). The electron concentration in the films also increased after WET annealing but was two orders of magnitude less than their H-concentrations. A self-compensation mechanism, based on the assumption that H sits at substitutional sites, is proposed to explain the mismatch between the electron- and H-concentrations

Ab initio study of the EFG tensor at Cd impurities in Sc{sub 2}O{sub 3} semiconductor

Energy Technology Data Exchange (ETDEWEB)

Munoz, E.L.; Richard, D. [Departamento de Fisica and IFLP (CONICET-UNLP), Facultad de Ciencias Exactas, Universidad Nacional de La Plata, CC 67, 1900 La Plata (Argentina); Errico, L.A. [Departamento de Fisica and IFLP (CONICET-UNLP), Facultad de Ciencias Exactas, Universidad Nacional de La Plata, CC 67, 1900 La Plata (Argentina); Universidad Nacional del Noroeste Bonaerense (UNNOBA), Monteagudo 2772, Pergamino, CP 2700 Buenos Aires (Argentina); Renteria, M., E-mail: renteria@fisica.unlp.edu.a [Departamento de Fisica and IFLP (CONICET-UNLP), Facultad de Ciencias Exactas, Universidad Nacional de La Plata, CC 67, 1900 La Plata (Argentina)

2009-10-01

We present an ab initio study of diluted Cd impurities localized at both cation sites of the semiconductor Sc{sub 2}O{sub 3}. The electric-field-gradient (EFG) tensor at Cd impurities located at both cationic sites of the host structure was determined from the calculation of the electronic structure of the doped system. Calculations were performed with the full-potential augmented-plane wave plus local orbitals (APW+lo) method within the framework of the density functional theory. We studied the atomic structural relaxations and the perturbation of the electronic charge density induced by the impurities in the host system in a fully self-consistent way. We showed that the Cd impurity introduces an increase of 8% in the nearest oxygen neighbors bond-lengths, changing the EFG sign for probes located at the asymmetric cation site. The APW+lo predictions for the charged state of the Cd impurity were compared with EFG results existent in the literature, coming from time-differential gamma-gamma perturbed-angular-correlations experiments performed on {sup 111}Cd-implanted Sc{sub 2}O{sub 3} powder samples. From the excellent agreement between theory and experiment, we can strongly suggest that the Cd acceptor impurities are ionized at room temperature. Finally, we showed that simple calculations like those performed within the point-charge model with antishielding factors do not correctly describe the problem of a Cd impurity in Sc{sub 2}O{sub 3}.

First measurement of the nonlinear coefficient for Gd_1-xLu_x Ca₄O(BO₃)₃ and Gd_1-xSc_xCa₄O(BO₃)₃ crystals

DEFF Research Database (Denmark)

Andersen, Martin Thalbitzer; Mortensen, Jesper Liltorp; Germershausen, Sven

2007-01-01

The effective nonlinear coefficient and temperature acceptance bandwidth of three Lu and Sc co-doped GdCa4O(B03)3 type nonlinear crystals were measured. NCPM for SHG in to the blue-UV spectral region can be obtained by controlling the co-dopant concentration. Measurements were based on intra-cavi...

Influence of screening effect on hydrogen passivation of hole silicon

CERN Document Server

Aleksandrov, O V

2002-01-01

The simulation of hole silicon passivation during hydrogen diffusion with account of hydrogen-acceptor pairs formation, internal electrical field and screening effect has been carried out. Screening by free carriers of hydrogen and acceptor ions results in shortening their interaction radii and slacking the concentration dependence of hydrogen diffusivity at high level of silicon doping. The consistency of simulated and experimental profiles of holes and hydrogen-acceptor pairs is reached in a broad band of doping levels from 4 x 10 sup 1 sup 4 to 1.2 x 10 sup 2 sup 0 cm sup - sup 3 at the pair binding energy of 0.70-0.79 eV while the radius of the Coulomb interaction of hydrogen and boron ions is equal to 35 A under low doping and decrease with increasing doping level

Hydrogen storage studies on palladium-doped carbon materials (AC, CB, CNMs) @ metal-organic framework-5.

Science.gov (United States)

Viditha, V; Srilatha, K; Himabindu, V

2016-05-01

Metal organic frameworks (MOFs) are a rapidly growing class of porous materials and are considered as best adsorbents for their high surface area and extraordinary porosity. The MOFs are synthesized by using various chemicals like triethylamine, terepthalic acid, zinc acetate dihydrate, chloroform, and dimethylformamide (DMF). Synthesized MOFs are intercalated with palladium/activated carbon, carbon black, and carbon nanomaterials by chemical reduction method for the purpose of enhancing the hydrogen adsorption capacities. We have observed that the palladium doped activated carbon on MOF-5 showed high hydrogen storage capacity. This may be due to the affinity of the palladium toward hydrogen molecule. The samples are characterized by X-ray diffraction, scanning electron microscopy (SEM), and Brunauer-Emmett-Teller (BET) surface area analysis. We have observed a clear decrease in the BET surface area and pore volume. The obtained results show a better performance for the synthesized sample. To our best knowledge, no one has reported the work on palladium-doped carbon materials (activated carbon, carbon black, carbon nanomaterials) impregnated to the metal-organic framework-5. We have attempted to synthesize carbon nanomaterials using indigenously fabricated chemical vapor deposition (CVD) unit as a support. We have observed an increase in the hydrogen storage capacities.

Influence of nitrogen doping in sumanene framework toward hydrogen storage: A computational study.

Science.gov (United States)

Reisi-Vanani, Adel; Shamsali, Fatemeh

2017-09-01

Two conditions are important to obtain appropriate substances for hydrogen storage; high surface area and fitting binding energy (BE). Doping is a key strategy that improves BE. We investigated hydrogen adsorption onto twenty six nitrogen disubstituted isomers of sumanene (C 19 N 2 H 12 ) by MP2/6-311++G(d,p)//B3LYP/6-31+G(d) and M06-2X/6-31+G(d) levels of theory. Effect of nitrogen doping in different positions of sumanene was checked. To obtain better BE, basis set superposition error (BSSE) and zero point energy (ZPE) corrections were used. Anticipating of adsorption sites and extra details about adsorption process was done by molecular electrostatic potential (MEP) surfaces. Various types of density of state (DOS) diagrams such as total DOS (TDOS), projected DOS (PDOS) and overlap population DOS (OPDOS) and natural bond orbital (NBO) analysis were used to find better insight on the adsorption properties. In addition of temperature depending of the BE, HOMO-LUMO gap (HLG), dipole moment, reactivity and stability, bowl depth and natural population analysis (NPA) of the isomers were studied. A physisorption mechanism for adsorption was proposed and a trivial change was seen. Place of nitrogen atoms in sumanene frame causes to binding energy increases or decreases compared with pristine sumanene. The best and the worst isomers and category of isomers were suggested. Copyright © 2017 Elsevier Inc. All rights reserved.

The effect of dissolved hydrogen on the dissolution of 233U doped UO2(s) high burn-up spent fuel and MOX fuel

International Nuclear Information System (INIS)

Carbol, P.; Spahiu, K.

2005-03-01

In this report the results of the experimental work carried out in a large EU-research project (SFS, 2001-2004) on spent fuel stability in the presence of various amounts of near field hydrogen are presented. Studies of the dissolution of 233 U doped UO 2 (s) simulating 'old' spent fuel were carried out as static leaching tests, autoclave tests with various hydrogen concentrations and electrochemical tests. The results of the leaching behaviour of a high burn-up spent fuel pellet in 5 M NaCl solutions in the presence of 3.2 bar H 2 pressure and of MOX fuel in dilute synthetic groundwater under 53 bar H 2 pressure are also presented. In all the experimental studies carried out in this project, a considerable effect of hydrogen in the dissolution rates of radioactive materials was observed. The experimental results obtained in this project with a-doped UO 2 , high burn-up spent fuel and MOX fuel together with literature data give a reliable background to use fractional alteration/dissolution rates for spent fuel of the order of 10 -6 /yr - 10 -8 /yr with a recommended value of 4x10 -7 /yr for dissolved hydrogen concentrations above 10 -3 M and Fe(II) concentrations typical for European repository concepts. Finally, based on a review of the experimental data and available literature data, potential mechanisms of the hydrogen effect are also discussed. The work reported in this document was performed as part of the Project SFS of the European Commission 5th Framework Programme under contract no FIKW-CT-2001-20192 SFS. It represents the deliverable D10 of the experimental work package 'Key experiments using a-doped UO 2 and real spent fuel', coordinated by SKB with the participation of ITU, FZK-INE, ENRESA, CIEMAT, ARMINES-SUBATECH and SKB

Characteristics of scandate-impregnated cathodes with sub-micron scandia-doped matrices

International Nuclear Information System (INIS)

Yuan Haiqing; Gu Xin; Pan Kexin; Wang Yiman; Liu Wei; Zhang Ke; Wang Jinshu; Zhou Meiling; Li Ji

2005-01-01

We describe in this paper scandate-impregnated cathodes with sub-micron scandia-doped tungsten matrices having an improved uniformity of the Sc distribution. The scandia-doped tungsten powders were made by both liquid-solid doping and liquid-liquid doping methods on the basis of previous research. By improving pressing, sintering and impregnating procedures, we have obtained scandate-impregnated cathodes with a good uniformity of the Sc 2 O 3 - distribution. The porosity of the sub-micron structure matrix and content of impregnants inside the matrix are similar to those of conventionally impregnated cathodes. Space charge limited current densities of more than 30 A/cm 2 at 850 deg. C b have been obtained in a reproducible way. The current density continuously increases during the first 2000 h life test at 950 deg. C b with a dc load of 2 A/cm 2 and are stable for at least 3000 h

Neutron and X-ray study of stoichiometric and doped LiNbO3:Zn0.08

International Nuclear Information System (INIS)

Sulyanov, S.; Maximov, B.; Volk, T.; Boysen, H.; Schneider, J.; Rubinina, N.; Hansen, Th.

2002-01-01

LiNbO 3 (LN) crystals possess useful optical properties, which are strongly dependent on both the crystal stoichiometry and the content of dopants such as Mg 2+ , Zn 2+ , In 3+ , and Sc 3+ . Such elements drastically reduce photorefraction at a sufficiently high threshold concentration, which for Zn is in the range of 7-8 at. % and was supposed to be connected with the change of dopant-atom localisation in the lattice. We report the results of a single-crystal neutron study of stoichiometric, congruent, and doped (with 8.2 at. % Zn) LiNbO 3 at T=78 K and 298 K and also a multi-pattern powder neutron and X-ray Rietveld refinement of the doped material. Zn ions occupy both Li and Nb sites and there is no residual Nb on Li sites. LN single crystals are very perfect, and extinction problems are discussed. (orig.)

Enhanced hydrogen storage on Li-doped defective graphene with B substitution: A DFT study

Energy Technology Data Exchange (ETDEWEB)

Zhou, Yanan [School of Chemical Engineering, Sichuan University, Chengdu 610065, Sichuan (China); Chu, Wei, E-mail: chuwei1965@scu.edu.cn [School of Chemical Engineering, Sichuan University, Chengdu 610065, Sichuan (China); Jing, Fangli [School of Chemical Engineering, Sichuan University, Chengdu 610065, Sichuan (China); Zheng, Jian [State Key Laboratory Cultivation Base for Nonmetal Composites and Functional Materials, Southwest University of Science and Technology, Mianyang, 621010 (China); Sun, Wenjing [China-America Cancer Research Institute, Key Laboratory for Medical Molecular Diagnostics of Guangdong Province, Guangdong Medical University, Dongguan, Guangdong 523808 (China); Xue, Ying [Key Laboratory Green Chemistry & Technology of Ministry of Education (MOE), College of Chemistry, Sichuan University, Chengdu 610064, Sichuan (China)

2017-07-15

Highlights: • Li atoms were found to be well dispersed on defective structures without clustering. • First H{sub 2} with five different initial configurations on Li/MV, Li/DV, Li/BMV, Li/BDV were explored in order. • Each system could bind up to three H{sub 2} molecules with hydrogen average adsorption energies close to the range of 0.2–0.4 eV. • H{sub 2} molecules bind with systems through weak electrostatic interaction between Li cation and induced H{sub 2} dipole. • H{sub 2} adsorption and desorption on the studied systems can process under ambient conditions. - Abstract: The characteristics of hydrogen adsorption on Li-doped defective graphene systems were investigated using density functional theory (DFT) calculations. Four types of defective structures were selected. Li atoms were well dispersed on the defective graphene without clustering, evidenced by the binding energy value between Li and defective graphene than that of Li-Li{sub x}. Additionally, as the amount of adsorbed H{sub 2} molecules increase, the H{sub 2} molecules show tilting configuration toward the Li adatom. This is beneficial for more hydrogen adsorption under the electrostatic interaction. On these four stable structures, there were up to three polarized H{sub 2} molecules adsorbed on per Li adatom, with the average hydrogen adsorption energy in the range of approximately 0.2–0.4 eV. These results provide new focus on the nature of Li-doped defective graphene with sometimes B substitution medium, which could be considered as a promising candidate for hydrogen storage.

Potassium acceptor doping of ZnO crystals

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Narendra S. Parmar

2015-05-01

Full Text Available ZnO bulk single crystals were doped with potassium by diffusion at 950°C. Positron annihilation spectroscopy confirms the filling of zinc vacancies and a different trapping center for positrons. Secondary ion mass spectroscopy measurements show the diffusion of potassium up to 10 μm with concentration ∼1 × 1016 cm−3. IR measurements show a local vibrational mode (LVM at 3226 cm−1, at a temperature of 9 K, in a potassium doped sample that was subsequently hydrogenated. The LVM is attributed to an O–H bond-stretching mode adjacent to a potassium acceptor. When deuterium substitutes for hydrogen, a peak is observed at 2378 cm−1. The O-H peak is much broader than the O-D peak, perhaps due to an unusually low vibrational lifetime. The isotopic frequency ratio is similar to values found in other hydrogen complexes. Potassium doping increases the resistivity up to 3 orders of magnitude at room temperature. The doped sample has a donor level at 0.30 eV.

Potassium acceptor doping of ZnO crystals

Science.gov (United States)

Parmar, Narendra S.; Corolewski, Caleb D.; McCluskey, Matthew D.; Lynn, K. G.

2015-05-01

ZnO bulk single crystals were doped with potassium by diffusion at 950°C. Positron annihilation spectroscopy confirms the filling of zinc vacancies and a different trapping center for positrons. Secondary ion mass spectroscopy measurements show the diffusion of potassium up to 10 μm with concentration ˜1 × 1016 cm-3. IR measurements show a local vibrational mode (LVM) at 3226 cm-1, at a temperature of 9 K, in a potassium doped sample that was subsequently hydrogenated. The LVM is attributed to an O-H bond-stretching mode adjacent to a potassium acceptor. When deuterium substitutes for hydrogen, a peak is observed at 2378 cm-1. The O-H peak is much broader than the O-D peak, perhaps due to an unusually low vibrational lifetime. The isotopic frequency ratio is similar to values found in other hydrogen complexes. Potassium doping increases the resistivity up to 3 orders of magnitude at room temperature. The doped sample has a donor level at 0.30 eV.

Potassium acceptor doping of ZnO crystals

Energy Technology Data Exchange (ETDEWEB)

Parmar, Narendra S., E-mail: nparmar@wsu.edu; Lynn, K. G. [Center for Materials Research, Washington State University, Pullman, Washington 99164-2711 (United States); Department of Physics and Astronomy, Washington State University, Pullman, Washington 99164-2814 (United States); Corolewski, Caleb D.; McCluskey, Matthew D. [Department of Physics and Astronomy, Washington State University, Pullman, Washington 99164-2814 (United States)

2015-05-15

ZnO bulk single crystals were doped with potassium by diffusion at 950°C. Positron annihilation spectroscopy confirms the filling of zinc vacancies and a different trapping center for positrons. Secondary ion mass spectroscopy measurements show the diffusion of potassium up to 10 μm with concentration ∼1 × 10{sup 16} cm{sup −3}. IR measurements show a local vibrational mode (LVM) at 3226 cm{sup −1}, at a temperature of 9 K, in a potassium doped sample that was subsequently hydrogenated. The LVM is attributed to an O–H bond-stretching mode adjacent to a potassium acceptor. When deuterium substitutes for hydrogen, a peak is observed at 2378 cm{sup −1}. The O-H peak is much broader than the O-D peak, perhaps due to an unusually low vibrational lifetime. The isotopic frequency ratio is similar to values found in other hydrogen complexes. Potassium doping increases the resistivity up to 3 orders of magnitude at room temperature. The doped sample has a donor level at 0.30 eV.

The development of the code package PERMAK--3D//SC--1

International Nuclear Information System (INIS)

Bolobov, P. A.; Oleksuk, D. A.

2011-01-01

Code package PERMAK-3D//SC-1 was developed for performing pin-by-pin coupled neutronic and thermal hydraulic calculation of the core fragment of seven fuel assemblies and was designed on the basis of 3D multigroup pin-by-pin code PERMAK-3D and 3D (subchannel) thermal hydraulic code SC-1 The code package predicts axial and radial pin-by-pin power distribution and coolant parameters in stimulated region (enthalpies,, velocities,, void fractions,, boiling and DNBR margins).. The report describes some new steps in code package development. Some PERMAK-3D//SC-1 outcomes of WWER calculations are presented in the report. (Authors)

Investigation of charge compensation in indium-doped tin dioxide by hydrogen insertion via annealing under humid conditions

Energy Technology Data Exchange (ETDEWEB)

Watanabe, Ken, E-mail: Watanabe.Ken@nims.go.jp [National Institute for Materials Science (NIMS), 1-1 Namiki, Tsukuba, Ibaraki 305-0044 (Japan); International Center for Young Scientists (ICYS-MANA), NIMS, 1-1 Namiki, Tsukuba, Ibaraki 305-0044 (Japan); Ohsawa, Takeo; Ross, Emily M., E-mail: emross@hmc.edu; Adachi, Yutaka; Haneda, Hajime [National Institute for Materials Science (NIMS), 1-1 Namiki, Tsukuba, Ibaraki 305-0044 (Japan); Sakaguchi, Isao; Takahashi, Ryosuke [National Institute for Materials Science (NIMS), 1-1 Namiki, Tsukuba, Ibaraki 305-0044 (Japan); Department of Applied Science for Electronics and Materials, Kyushu University, 6-1 Kasuga-kouen Kasuga, Fukuoka 816-8580 (Japan); Bierwagen, Oliver, E-mail: bierwagen@pdi-berlin.de [Paul-Drude-Institute, Hausvogteiplatz 5-7, 10117 Berlin (Germany); Materials Department, University of California, Santa Barbara, California 93106 (United States); White, Mark E.; Tsai, Min-Ying; Speck, James S., E-mail: speck@ucsb.edu [Materials Department, University of California, Santa Barbara, California 93106 (United States); Ohashi, Naoki, E-mail: Ohashi.Naoki@nims.go.jp [National Institute for Materials Science (NIMS), 1-1 Namiki, Tsukuba, Ibaraki 305-0044 (Japan); Department of Applied Science for Electronics and Materials, Kyushu University, 6-1 Kasuga-kouen Kasuga, Fukuoka 816-8580 (Japan); Materials Research Center for Element Strategy (MCES), Mailbox S2-13, Tokyo Institute of Technology, 4259 Nagatsuta, Midori-ku, Yokohama 226-0026 (Japan)

2014-03-31

The behavior of hydrogen (H) as an impurity in indium (In)-doped tin dioxide (SnO{sub 2}) was investigated by mass spectrometry analyses, with the aim of understanding the charge compensation mechanism in SnO{sub 2}. The H-concentration of the In-doped SnO{sub 2} films increased to (1–2) × 10{sup 19} cm{sup −3} by annealing in a humid atmosphere (WET annealing). The electron concentration in the films also increased after WET annealing but was two orders of magnitude less than their H-concentrations. A self-compensation mechanism, based on the assumption that H sits at substitutional sites, is proposed to explain the mismatch between the electron- and H-concentrations.

Combustion synthesis of CaSc{sub 2}O{sub 4}:Ce{sup 3+} nano-phosphors in a closed system

Energy Technology Data Exchange (ETDEWEB)

Peng Wenfang; Zou Shaoyu; Liu Guanxi; Xiao Quanlan; Zhang Rui; Xie Lijuan; Cao Liwei [Department of Chemistry, Jinan University, Guangzhou 510632 (China); Meng Jianxin, E-mail: tmjx@jnu.edu.cn [Institute of Nano-Chemistry, Jinan University, Guangzhou 510632 (China); Liu Yingliang [Institute of Nano-Chemistry, Jinan University, Guangzhou 510632 (China)

2011-06-09

Highlights: > CaSc{sub 2}O{sub 4}:Ce{sup 3+} nano-phosphors can be prepared by a single-step combustion method. > The ignition temperature is the lowest in the combustion synthesis of Ce{sup 3+}/Eu{sup 2+} doped phosphors. > The as-prepared nano-phosphors give a uniform particle size in the range of 15-20 nm and have highly dispersity and fluorescence intensity. > It is a convenient method for preparation of monodispersed oxide nano-phosphors, especially those being sensitive to air at high temperature. - Abstract: The CaSc{sub 2}O{sub 4}:Ce{sup 3+} nano-phosphors were successfully prepared by a single-step combustion method at an ignition temperature as low as 200 deg. C in a closed autoclave using glycine as a fuel and PEG4000 as a dispersant. The samples were characterized by X-ray diffraction (XRD), photoluminescence (PL) spectroscopy, scanning electron microscopy (SEM) and transmission electron microscope (TEM). The results revealed that CaSc{sub 2}O{sub 4}:Ce{sup 3+} nano-phosphors can be conveniently prepared at an ignition temperature as low as 200 deg. C, which was much lower than that in the ordinary combustion methods. The optimized ignition temperature was 220 deg. C. The CaSc{sub 2}O{sub 4}:Ce{sup 3+} nano-phosphors give a uniform particle size in the range of 15-20 nm. The low ignition temperature and the addition of PEG4000 dispersant play important roles in the formation of small sized nanoparticles. The as-prepared nano-phosphors were incompact aggregates, but highly dispersed nano-phosphors can be obtained after further ultrasonic treatment. The CaSc{sub 2}O{sub 4}:Ce{sup 3+} nano-phosphors give satisfactory luminescence characteristic benefiting from the closed circumstance, in which cerium atoms can be isolated from the oxidizing atmosphere and non-fluorescent Ce{sup 4+} ions can be ruled out. The present highly dispersed CaSc{sub 2}O{sub 4}:Ce{sup 3+} nano-phosphors with efficient fluorescence are promising in the field of biological labeling

Efficiencies of Eu{sup 3+} ions and hydrogen atoms as donors in ZnO thin films

Energy Technology Data Exchange (ETDEWEB)

Akazawa, Housei, E-mail: akazawa.housei@lab.ntt.co.jp [NTT Device Innovation Center, NTT Corporation, 3-1 Morinosato Wakamiya, Atsugi, Kanagawa 243-0198 (Japan)

2016-09-15

The donor efficiencies of Eu{sup 3+} ions and hydrogen atoms in ZnO crystalline films were investigated with reference to that of Ga{sup 3+} ions. It was found that Eu{sup 3+} ions acted as extrinsic donors in ZnO:Eu films, yielding a resistivity of 1.8 × 10{sup −3} Ω cm at a doping level of 1 at. %. This value is comparable to one for intrinsic donors in undoped ZnO films. The conductivity was maintained as the deposition temperature was increased to 200 °C, and this is evidence for the contribution of extrinsic donors. Deposition of Ga-doped and Eu-doped ZnO films in an H{sub 2}O gas flow produced oxyhydrogenated ZnO:(Ga, H) and ZnO:(Eu, H) films in which the Ga{sup 3+} and Eu{sup 3+} donors were deactivated by oxidization. Nevertheless, hydrogen donors contributed to electrical conduction yielding a resistivity of 1 × 10{sup −2} Ω cm. Postannealing in an H{sub 2} gas ambient alleviated the excessive oxidization of the films and thereby reactivated the donor action of Ga{sup 3+} and Eu{sup 3+} ions, causing the resistivity to recover to 10{sup −3} Ω cm for ZnO:(Ga, H) and 10{sup −2} Ω cm for ZnO:(Eu, H). In contrast, vacuum annealing of ZnO:(Ga, H) and ZnO:(Eu, H) films increased resistivity through removal of hydrogen donors while not affecting the oxidized condition of the samples.

Conductivity ageing studies on 1M10ScSZ (M4+=Ce, Hf)

DEFF Research Database (Denmark)

Omar, Shobit; Bin Najib, Waqas; Bonanos, Nikolaos

2011-01-01

The long-term conductivity stability is tested on zirconia based electrolyte materials for solid oxide fuel cell applications. The ageing studies have been performed on the samples of ZrO2 co-doped with 10mol% of Sc2O3 and 1mol% MO2, where M = Ce or Hf (denoted respectively 1Ce10ScSZ and 1Hf10Sc......SZ) in oxidising and reducing atmospheres, at 600°C for 3000h. At 600°C, these compositions show initial conductivity of around 9–12mS∙cm−1 in air. After 3000h of ageing, no phase transitions are observed in any of the samples. For the first 1000h, the degradation rate is higher than in the subsequent 2000h......; thereafter, conductivity degrades linearly with time for all samples. In air, the loss in the conductivity is lower than in reducing conditions. The 1Ce10ScSZ shows the highest degradation rate of 3.8%/1000h in wet H2/N2 after the first 1000h of ageing. A colour change of the 1Ce10ScSZ sample from white...

Low-cost fabrication of highly sensitive room temperature hydrogen sensor based on ordered mesoporous Co-doped TiO2 structure

Science.gov (United States)

Li, Zhong; Haidry, Azhar Ali; Wang, Tao; Yao, Zheng Jun

2017-07-01

The development of cost-effective gas sensors with improved sensing properties and minimum power consumption for room temperature hydrogen leakage monitoring is in increasing demand. In this context, this report focus on the facile fabrication of ordered mesoporous TiO2 via evaporation-induced self-assembly route. With the controlled doping threshold (3%Co-TiO2), the output resistance change to 1000 ppm H2 is ˜4.1 × 103 with the response time of 66 s. The sensor response exhibits power law dependence with an increase in the hydrogen concentration, where the power law coefficient was found not only specific to the kind of target gas but also related to temperature. Further, the effect of structure integrity with doping level and humidity on sensing characteristics is interpreted in terms of variation in surface potential eVS and depletion region w caused by the adsorption of molecular oxygen O2-.

Sc-W-Si and Sc-W-Ge ternary systems

International Nuclear Information System (INIS)

Kotur, B.Ya.; Voznyak, O.M.; Bodak, O.I.

1989-01-01

Phase equilibria in Sc-W-Si and Sc-W-Ge ternary systems are investigated at 1070 K. Sc 2+x W 3-x Si 4 ternary compound (0≤x≤1) is determined, its crystal structure (Ce 2 Sc 3 Si 4 structural type), as well as, change of elementary cell parameters and microhardness within homogeneity range are determined. Regularities of component interaction within Sc-M-Si(Ge) (M-Cr, Mo, W) ternary system are determined. Ternary systems with Mo and W are more closer to each other according to the phase equilibria character, than to ternary systems with Cr

Solution Synthesis, Structure, and CO2 Reduction Reactivity of a Scandium(II) Complex, {Sc[N(SiMe3 )2 ]3 }.

Science.gov (United States)

Woen, David H; Chen, Guo P; Ziller, Joseph W; Boyle, Timothy J; Furche, Filipp; Evans, William J

2017-02-13

The first crystallographically characterizable complex of Sc 2+ , [Sc(NR 2 ) 3 ] - (R=SiMe 3 ), has been obtained by LnA 3 /M reactions (Ln=rare earth metal; A=anionic ligand; M=alkali metal) involving reduction of Sc(NR 2 ) 3 with K in the presence of 2.2.2-cryptand (crypt) and 18-crown-6 (18-c-6) and with Cs in the presence of crypt. Dark maroon [K(crypt)] + , [K(18-c-6)] + , and [Cs(crypt)] + salts of the [Sc(NR 2 ) 3 ] - anion are formed, respectively. The formation of this oxidation state of Sc is also indicated by the eight-line EPR spectra arising from the I=7/2 45 Sc nucleus. The Sc(NR 2 ) 3 reduction differs from Ln(NR 2 ) 3 reactions (Ln=Y and lanthanides) in that it occurs under N 2 without formation of isolable reduced dinitrogen species. [K(18-c-6)][Sc(NR 2 ) 3 ] reacts with CO 2 to produce an oxalate complex, {K 2 (18-c-6) 3 }{[(R 2 N) 3 Sc] 2 (μ-C 2 O 4 -κ 1 O:κ 1 O'')}, and a CO 2 - radical anion complex, [(R 2 N) 3 Sc(μ-OCO-κ 1 O:κ 1 O')K(18-c-6)] n . © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Ni-doping effect of Mg(0 0 0 1) surface to use it as a hydrogen storage material

International Nuclear Information System (INIS)

Kuklin, Artem V.; Kuzubov, Alexander A.; Krasnov, Pavel O.; Lykhin, Aleksandr O.; Tikhonova, Lyudmila V.

2014-01-01

Highlights: • Magnesium surface interaction with nickel at different it location was investigated. • A possibility of nickel migration on magnesium surface was examined. • A possibility of the nickel atoms to aggregate, producing the cluster was investigated. • A step by step diagram of the cluster formation was calculated and constructed. • The final step was the investigation of a hydrogenation process on the Ni cluster. - Abstract: A detailed study of Ni-doped Mg(0 0 0 1) surface performed by PAW method and the gradient corrected density functional GGA-PBE within the framework of generalized Kohn–Sham density functional theory (DFT) is presented in this work. Structural and electronic properties of magnesium surface interaction with nickel for the purpose of such compounds use for creation of hydrogen storage matrixes were investigated here. Choice of the PBE functional was caused by the good accordance of its prediction of the cell parameters with experimental results. It was shown that Ni atoms prefer to substitute for Mg atoms. Using NEB method, the diffusion barrier was calculated, and the most probable reaction path was established. In particular, when the Ni atom dopes the magnesium surface, it can migrate to the bulk and substitute for Mg in subsurface layers. Also a possibility of nickel cluster formation on clean surface of magnesium was examined. The kinetic factors hinder the movement of the nickel atoms to each other and make problematic the formation of clusters. The studies presented here showed that the diffusion barriers of the nickel atom migration from the cluster on the surface to the bulk of magnesium are 1.179 eV and 1.211 eV for the forward and reverse reactions, respectively. Therefore an improvement of the hydrogenation properties of Ni-doped magnesium surface depends on deposition not of the individual atoms, but their clusters. Hydrogenation of Ni cluster doping the magnesium surface was investigated. Initially Kubas

Hydrogen storage behaviors of Ni-doped graphene Oxide/MIL-101 hybrid composites.

Science.gov (United States)

Lee, Seul-Yi; Park, Soo-Jin

2013-01-01

In this work, Ni-doped graphene oxide/MIL-101 hybrid composites (Ni--GO/MIL) were prepared to investigate their hydrogen storage behaviors. Ni--GO/MIL was synthesized by adding Ni--GO in situ during the synthesis of MIL-101 using a hydrothermal process, which was conducted by conventional convection heating with Cr(III) ion as a metal center and telephthalic acid as organic ligands. The crystalline structures and morphologies were measured by X-ray diffraction (XRD) and scanning electron microscopy (SEM), respectively. The specific surface area and micropore volume were investigated by N2/77 K adsorption isotherms using the Brunauer-Emmett-Teller (BET) method and Dubinin-Radushkevic (D-R) equation, respectively. The hydrogen storage capacity was investigated by BEL-HP at 77 K and 1 bar. The obtained results show that Ni--GO/MIL presents new directions for achieving novel hybrid materials with higher hydrogen storage capacity.

Physical properties of Fe doped In_2O_3 magnetic semiconductor annealed in hydrogen at different temperature

International Nuclear Information System (INIS)

Baqiah, H.; Ibrahim, N.B.; Halim, S.A.; Chen, S.K.; Lim, K.P.; Kechik, M.M. Awang

2016-01-01

The effects of hydrogen-annealing at different temperatures (300, 400, 500 and 600 °C) on physical properties of In_2_−_xFe_xO_3 (x=0.025) thin film were investigated. The structural measurement using XRD shows that the film has a single In_2O_3 phase structure when annealed in hydrogen at 300–500 °C, however when annealed in hydrogen at 600 °C the film has a mixed phase structure of In_2O_3 and In phases. The electrical measurements show that the carrier concentrations of the films decrease with the increase of hydrogen-annealing temperature in the range 300–500 °C. The optical band gap of the films decreases with increasing hydrogen-annealing temperatures. The saturation magnetisation, Ms, and coercivity of films increase with the increment of hydrogen annealing temperature. The film annealed at 300 °C has the lowest resistivity, ρ=0.03 Ω cm, and the highest carrier concentrations, n=6.8×10"1"9 cm"−"3, while film annealed at 500 °C has both good electrical (ρ=0.05 Ω.cm and n=2.2×10"1"9 cm"−"3) and magnetic properties, Ms=21 emu/cm"-"3. - Highlights: • Physical properties of films were sensitive to hydrogen-annealing temperature. • Magnetisation, Ms, of films increased with increase of hydrogen annealing temperature. • Film annealed in hydrogen at 300 °C has the lowest resistivity, ρ=0.03 Ω cm. • Film annealed in hydrogen at 600 °C has highest magnetisation, Ms=30 emu/cm"3.

Evolution of magnetic and superconducting fluctuations with doping of high-Tc superconductors. An electronic Raman scattering study

International Nuclear Information System (INIS)

Blumberg, G.

1998-01-01

For YBa 2 Cu 3 O 6+δ and Bi 2 Sr 2 CaCu 2 O 3±δ superconductors, electronic Raman scattering from high- and low-energy excitations has been studied in relation to the hole doping level, temperature, and energy of the incident photons. For underdoped superconductors, it is concluded that short range antiferromagnetic (AF) correlations persist with hole doping and doped single holes are incoherent in the AF environment. Above the superconducting (SC) transition temperature T c the system exhibits a sharp Raman resonance of B 1g symmetry and about 75 meV energy and a pseudogap for electron-hole excitations below 75 meV, a manifestation of a partially coherent state forming from doped incoherent quasi-particles. The occupancy of the coherent state increases with cooling until phase ordering at T c produces a global SC state

Ternary scandium-rich indides Sc{sub 50}T{sub 13}In{sub 3} and Sc{sub 50}Rh{sub 13}In{sub 3}O{sub y} (T = Rh, Ir; y {approx} 8) - synthesis and crystal structure

Energy Technology Data Exchange (ETDEWEB)

Zaremba, R.; Poettgen, R. [Inst. fuer Anorganische und Analytische Chemie, Univ. Muenster (Germany)

2007-12-15

New intermetallic compounds Sc{sub 50}Rh{sub 13.3}In{sub 2.7} and Sc{sub 50}Ir{sub 13.6}In{sub 2.4} and the suboxides Sc{sub 49.2}Rh{sub 13}In{sub 3.8}O{sub 8.8} and Sc{sub 49.2}Rh{sub 13.7}In{sub 2.8}O{sub 8.0} were synthesized from the elements or with Sc{sub 2}O{sub 3} as an oxygen source, respectively, in sealed tantalum tubes in a water-cooled sample chamber of an induction furnace. They crystallize with a new cubic structure type, space group F m anti 3, a = 1772.5(6) pm, wR2 = 0.032, 1111 F{sup 2} values, 34 variables for Sc{sub 50}Rh{sub 13.3}In{sub 2.7}, a = 1766.5(6) pm, wR2 = 0.041, 745 F{sup 2} values, 34 variables for Sc{sub 50}Ir{sub 13.6}In{sub 2.4}, a = 1764.4(2) pm, wR2 = 0.044, 640 F{sup 2} values, 41 variables for Sc{sub 49.2}Rh{sub 13}In{sub 3.8}O{sub 8.8}, and a = 1761.5(6) pm, wR2 = 0.054, 740 F{sup 2} values, 42 variables for Sc{sub 49.2}Rh{sub 13.7}In{sub 2.8}O{sub 8.0}. The main structural motifs are rhodium-centered indium cubes in an fcc like arrangement in which the octahedral and tetrahedral voids are filled by In2Sc{sub 12} and In1Sc{sub 12} icosahedra, respectively, resembling a Li{sub 3}Bi-like structure. The Rh1 (Ir1) and Sc4 atoms lie between these polyhedral units. The oxygen atoms partially fill Sc{sub 6} octahedra in Sc{sub 49.2}Rh{sub 13}In{sub 3.8}O{sub 8.8} and Sc{sub 49.2}Rh{sub 13.7}In{sub 2.8}O{sub 8.0} with Sc-O distances of 214 - 230 pm. These octahedra are condensed via common edges and faces, encapsulating the In2Sc{sub 12} icosahedra. Due to the high scandium content one observes strong Sc-Sc bonding with Sc-Sc distances ranging from 303 to 362 pm in Sc{sub 49.2}Rh{sub 13}In{sub 3.8}O{sub 8.8}. The shortest distances occur for Sc-Rh (267 - 295 pm). The crystal chemical relationship with the Li{sub 3}Bi-related suboxide Ti{sub 12}Sn{sub 3}O{sub 10} is discussed. (orig.)

From melamine sponge towards 3D sulfur-doping carbon nitride as metal-free electrocatalysts for oxygen reduction reaction

Science.gov (United States)

Xu, Jingjing; Li, Bin; Li, Songmei; Liu, Jianhua

2017-07-01

Development of new and efficient metal-free electrocatalysts for replacing Pt to improve the sluggish kinetics of oxygen reduction reaction (ORR) is of great importance to emerging renewable energy technologies such as metal-air batteries and polymer electrolyte fuel cells. Herein, 3D sulfur-doping carbon nitride (S-CN) as a novel metal-free ORR electrocatalyst was synthesized by exploiting commercial melamine sponge as raw material. The sulfur atoms were doping on CN networks uniformly through numerous S-C bonds which can provide additional active sites. And it was found that the S-CN exhibited high catalytic activity for ORR in term of more positive onset potential, higher electron transfer number and higher cathodic density. This work provides a novel choice of metal-free ORR electrocatalysts and highlights the importance of sulfur-doping CN in metal-free ORR electrocatalysts.

A DLTS study of hydrogen doped czochralski-grown silicon

Energy Technology Data Exchange (ETDEWEB)

Jelinek, M. [Infineon Technologies Austria AG, 9500 Villach (Austria); Laven, J.G. [Infineon Technologies AG, 81726 Munich (Germany); Kirnstoetter, S. [Institute of Solid State Physics, Graz University of Technology, 8010 Graz (Austria); Schustereder, W. [Infineon Technologies Austria AG, 9500 Villach (Austria); Schulze, H.-J. [Infineon Technologies AG, 81726 Munich (Germany); Rommel, M. [Fraunhofer Institute of Integrated Systems and Devices IISB, 91058 Erlangen (Germany); Frey, L. [Fraunhofer Institute of Integrated Systems and Devices IISB, 91058 Erlangen (Germany); Chair of Electron Devices, FAU Erlangen-Nuremberg, 91058 Erlangen (Germany)

2015-12-15

In this study we examine proton implanted and subsequently annealed commercially available CZ wafers with the DLTS method. Depth-resolved spreading resistance measurements are shown, indicating an additional peak in the induced doping profile, not seen in the impurity-lean FZ reference samples. The additional peak lies about 10–15 μm deeper than the main peak near the projected range of the protons. A DLTS characterization in the depth of the additional peak indicates that it is most likely not caused by classical hydrogen-related donors known also from FZ silicon but by an additional donor complex whose formation is assisted by the presence of silicon self-interstitials.

Optical characterization of hydrogen-free CeO2 doped DLC films deposited by unbalanced magnetron sputtering

International Nuclear Information System (INIS)

Zhang Zhenyu; Zhou Hongxiu; Guo Dongming; Gao Hang; Kang Renke

2008-01-01

A novel kind of hydrogen-free CeO 2 doped diamond-like carbon (DLC) films with thickness of 180-200 nm were deposited on silicon by unbalanced magnetron sputtering. Reduced reflectance and increased lifetime are expected with respect to pure DLC films, making these coatings good candidates as optical protective coatings for IR windows and solar cells. X-ray photoelectron spectroscopy confirms that CeO 2 is formed within the DLC films. Auger electron spectroscopy exhibits that the C, O, and Ce elements distribute uniformly across the film thickness, and C element diffuses into the Si substrate at the interface between the substrate and film. AFM shows that nanoparticles with diameter of around 50 nm are formed on the surface of deposited films, whose surface roughness is in the range of 1.3-2.3 nm. Raman spectra show the CeO 2 doped DLC films are amorphous DLC films, and both the G frequency and relative intensity ratio I D /I G are higher than those of pure DLC films. The photoluminescence of CeO 2 doped DLC films is obviously more intense than that of a pure DLC film, which indicates a promising potential as optical protective films for solar cells and IR window

Impurity doping effects on the orbital thermodynamic properties of hydrogenated graphene, graphane, in Harrison model

Science.gov (United States)

Yarmohammadi, Mohsen

2016-12-01

Using the Harrison model and Green's function technique, impurity doping effects on the orbital density of states (DOS), electronic heat capacity (EHC) and magnetic susceptibility (MS) of a monolayer hydrogenated graphene, chair-like graphane, are investigated. The effect of scattering between electrons and dilute charged impurities is discussed in terms of the self-consistent Born approximation. Our results show that the graphane is a semiconductor and its band gap decreases with impurity. As a remarkable point, comparatively EHC reaches almost linearly to Schottky anomaly and does not change at low temperatures in the presence of impurity. Generally, EHC and MS increases with impurity doping. Surprisingly, impurity doping only affects the salient behavior of py orbital contribution of carbon atoms due to the symmetry breaking.

Unique bar-like sulfur-doped C3N4/TiO2 nanocomposite: Excellent visible light driven photocatalytic activity and mechanism study

Science.gov (United States)

Zhao, Yu; Xu, Shiping; Sun, Xiang; Xu, Xing; Gao, Baoyu

2018-04-01

In this work, a nanocomposite of TiO2 nanoparticles coupled with sulfur-doped C3N4 (S-C3N4) laminated layer was successfully fabricated using a facile impregnation method and the nanocomposite exhibited superior photocatalytic activity in pollutant removal under visible light irradiation, compared to bare TiO2, g-C3N4 and binary C3N4-TiO2 nanocomposite. The enhanced photocatalytic activity was benefited from the efficient migration and transformation of electron-hole (e--h+) pairs, improved visible light absorption capability, and relatively large specific surface area induce by sulfur doping. Interestingly, the introduction of sulfur changes regulated the morphology of g-C3N4 leading to the formation of ultrathin g-C3N4 layer nanosheet assemblies and unique bar-like g-C3N4/TiO2 nanocomposite, which is beneficial for the outstanding performance of the product. In addition, trapping experiment was carried out to identify the main active species in the photocatalytic reaction over the S-C3N4/TiO2 photocatalyst, and functional mechanism of the composite was proposed. This work may provide new ideas for the fabrication and utilization of highly efficient photocatalyst with excellent visible light response in environmental purification applications.

Synthesis and structural studies on cerium substituted La0.4Ca0.6MnO3 as solid oxide fuel cell electrode material

Science.gov (United States)

Singh, Monika; Kumar, Dinesh; Singh, Akhilesh Kumar

2018-04-01

For solid oxide fuel cell electrode material, calcium doped lanthanum manganite La0.4Ca0.6MnO3 (LCMO) and cerium-incorporated on Ca-site with composition La0.40Ca0.55Ce0.05MnO3 (LCCMO) were synthesized using most feasible and efficient glycine-nitrate method. The formation of crystalline single phase was confirmed by x-ray diffraction (XRD). The Rietveld analysis reveals that both systems crystallize into orthorhombic crystal structure with Pnma space group. Additionally, 8 mole % Y2O3 stabilized ZrO2 (8YSZ) solid electrolyte was also synthesized using high energy ball mill to check the reaction with electrode materials. It was found that the substitution of Ce+4 cations in LCMO perovskite suppressed formation of undesired insulating CaZrO3 phase.

Photoluminescence and doping mechanism of theranostic Eu3+/Fe3+ dual-doped hydroxyapatite nanoparticles

Science.gov (United States)

Chen, Min-Hua; Yoshioka, Tomohiko; Ikoma, Toshiyuki; Hanagata, Nobutaka; Lin, Feng-Huei; Tanaka, Junzo

2014-10-01

Theranostic nanoparticles currently have been regarded as an emerging concept of ‘personalized medicine’ with diagnostic and therapeutic dual-functions. Eu3+ doped hydroxyapatite (HAp) has been regarded as a promising fluorescent probe for in vivo imaging applications. Additionally, substitution of Ca2+ with Fe3+ in HAp crystal may endow the capability of producing heat upon exposure to a magnetic field. Here we report a preliminary study of doping mechanism and photoluminescence of Eu3+ and Fe3+ doped HAp nanoparticles (Eu/Fe:HAp). HAp with varied concentration of Eu3+ and Fe3+ doping are presented as Eu(10 mol%):HAp, Eu(7 mol%)-Fe(3 mol%):HAp, Eu(5 mol%)-Fe(5 mol%):HAp, Eu(3 mol%)-Fe(7 mol%):HAp, and Fe(10 mol%):HAp in the study. The results showed that the HAp particles, in nano-size with rod-like morphology, were successfully doped with Eu3+ and Fe3+, and the particles can be well suspended in cell culture medium. Photoluminescence analysis revealed that particles have prominent emissions at 536 nm, 590 nm, 615 nm, 650 nm and 695 nm upon excitation at a wavelength of 397 nm. Moreover, these Eu/Fe:HAp nanoparticles belonged to B-type carbonated HAp, which has been considered an effective biodegradable and biocompatible drug/gene carrier in biological applications.

Photoluminescence and doping mechanism of theranostic Eu3+/Fe3+ dual-doped hydroxyapatite nanoparticles

International Nuclear Information System (INIS)

Chen, Min-Hua; Lin, Feng-Huei; Yoshioka, Tomohiko; Ikoma, Toshiyuki; Tanaka, Junzo; Hanagata, Nobutaka

2014-01-01

Theranostic nanoparticles currently have been regarded as an emerging concept of ‘personalized medicine’ with diagnostic and therapeutic dual-functions. Eu 3+ doped hydroxyapatite (HAp) has been regarded as a promising fluorescent probe for in vivo imaging applications. Additionally, substitution of Ca 2+ with Fe 3+ in HAp crystal may endow the capability of producing heat upon exposure to a magnetic field. Here we report a preliminary study of doping mechanism and photoluminescence of Eu 3+ and Fe 3+ doped HAp nanoparticles (Eu/Fe:HAp). HAp with varied concentration of Eu 3+ and Fe 3+ doping are presented as Eu(10 mol%):HAp, Eu(7 mol%)-Fe(3 mol%):HAp, Eu(5 mol%)-Fe(5 mol%):HAp, Eu(3 mol%)-Fe(7 mol%):HAp, and Fe(10 mol%):HAp in the study. The results showed that the HAp particles, in nano-size with rod-like morphology, were successfully doped with Eu 3+ and Fe 3+ , and the particles can be well suspended in cell culture medium. Photoluminescence analysis revealed that particles have prominent emissions at 536 nm, 590 nm, 615 nm, 650 nm and 695 nm upon excitation at a wavelength of 397 nm. Moreover, these Eu/Fe:HAp nanoparticles belonged to B-type carbonated HAp, which has been considered an effective biodegradable and biocompatible drug/gene carrier in biological applications. (paper)

Photoluminescence and doping mechanism of theranostic Eu3+/Fe3+ dual-doped hydroxyapatite nanoparticles.

Science.gov (United States)

Chen, Min-Hua; Yoshioka, Tomohiko; Ikoma, Toshiyuki; Hanagata, Nobutaka; Lin, Feng-Huei; Tanaka, Junzo

2014-10-01

Theranostic nanoparticles currently have been regarded as an emerging concept of 'personalized medicine' with diagnostic and therapeutic dual-functions. Eu 3+ doped hydroxyapatite (HAp) has been regarded as a promising fluorescent probe for in vivo imaging applications. Additionally, substitution of Ca 2+ with Fe 3+ in HAp crystal may endow the capability of producing heat upon exposure to a magnetic field. Here we report a preliminary study of doping mechanism and photoluminescence of Eu 3+ and Fe 3+ doped HAp nanoparticles (Eu/Fe:HAp). HAp with varied concentration of Eu 3+ and Fe 3+ doping are presented as Eu(10 mol%):HAp, Eu(7 mol%)-Fe(3 mol%):HAp, Eu(5 mol%)-Fe(5 mol%):HAp, Eu(3 mol%)-Fe(7 mol%):HAp, and Fe(10 mol%):HAp in the study. The results showed that the HAp particles, in nano-size with rod-like morphology, were successfully doped with Eu 3+ and Fe 3+ , and the particles can be well suspended in cell culture medium. Photoluminescence analysis revealed that particles have prominent emissions at 536 nm, 590 nm, 615 nm, 650 nm and 695 nm upon excitation at a wavelength of 397 nm. Moreover, these Eu/Fe:HAp nanoparticles belonged to B-type carbonated HAp, which has been considered an effective biodegradable and biocompatible drug/gene carrier in biological applications.

Single cobalt sites in mesoporous N-doped carbon matrix for selective catalytic hydrogenation of nitroarenes

KAUST Repository

Sun, Xiaohui

2017-11-20

A supported cobalt catalyst with atomically dispersed Co-Nx sites (3.5 wt% Co) in a mesoporous N-doped carbon matrix (named Co@mesoNC) is synthesized by hydrolysis of tetramethyl orthosilicate (TMOS) in a Zn/Co bimetallic zeolitic imidazolate framework (BIMZIF(Co,Zn)), followed by high-temperature pyrolysis and SiO2 leaching. A combination of TEM, XRD XPS and X-ray absorption spectroscopy studies confirm the absence of cobalt nanoparticles and indicate that these highly dispersed cobalt species are present in the form of Co-Nx. The exclusive formation of Co-Nx sites in the carbon matrix is attributed to the presence of a large amount of Zn and N in the BIMZIF precursor together with the presence of SiO2 in the pore space of this framework, extending the initial spatial distance between cobalt atoms and thereby impeding their agglomeration. The presence of SiO2 during high-temperature pyrolysis is proven crucial to create mesoporosity and a high BET area and pore volume in the N-doped carbon support (1780 m2 g−1, 1.54 cm3 g−1). This heterogeneous Co@mesoNC catalyst displays high activity and selectivity (>99%) for the selective hydrogenation of nitrobenzene to aniline at mild conditions (0.5–3 MPa, 343–383 K). When more challenging substrates (functionalized nitroarenes) are hydrogenated, the catalyst Co@mesoNC displays an excellent chemoselectivity to the corresponding substituted anilines.The presence of mesoporosity improves mass transport of reactants and/or products and the accessibility of the active Co-Nx sites, and greatly reduces deactivation due to fouling.

Single cobalt sites in mesoporous N-doped carbon matrix for selective catalytic hydrogenation of nitroarenes

KAUST Repository

Sun, Xiaohui; Olivos-Suarez, Alma I.; Osadchii, Dmitrii; Romero, Maria Jose Valero; Kapteijn, Freek; Gascon, Jorge

2017-01-01

A supported cobalt catalyst with atomically dispersed Co-Nx sites (3.5 wt% Co) in a mesoporous N-doped carbon matrix (named Co@mesoNC) is synthesized by hydrolysis of tetramethyl orthosilicate (TMOS) in a Zn/Co bimetallic zeolitic imidazolate framework (BIMZIF(Co,Zn)), followed by high-temperature pyrolysis and SiO2 leaching. A combination of TEM, XRD XPS and X-ray absorption spectroscopy studies confirm the absence of cobalt nanoparticles and indicate that these highly dispersed cobalt species are present in the form of Co-Nx. The exclusive formation of Co-Nx sites in the carbon matrix is attributed to the presence of a large amount of Zn and N in the BIMZIF precursor together with the presence of SiO2 in the pore space of this framework, extending the initial spatial distance between cobalt atoms and thereby impeding their agglomeration. The presence of SiO2 during high-temperature pyrolysis is proven crucial to create mesoporosity and a high BET area and pore volume in the N-doped carbon support (1780 m2 g−1, 1.54 cm3 g−1). This heterogeneous Co@mesoNC catalyst displays high activity and selectivity (>99%) for the selective hydrogenation of nitrobenzene to aniline at mild conditions (0.5–3 MPa, 343–383 K). When more challenging substrates (functionalized nitroarenes) are hydrogenated, the catalyst Co@mesoNC displays an excellent chemoselectivity to the corresponding substituted anilines.The presence of mesoporosity improves mass transport of reactants and/or products and the accessibility of the active Co-Nx sites, and greatly reduces deactivation due to fouling.

Structure and bonding of ScCN and ScNC: Ground and low-lying states

International Nuclear Information System (INIS)

Kalemos, Apostolos; Metropoulos, Aristophanes; Mavridis, Aristides

2012-01-01

Graphical abstract: The experimentally unknown systems ScCN and ScNC have been studied through single reference CISD and CCSD(T) methods. A total of 20 = 10 (ScCN) + 10 (ScNC) states were examined. All states are quite ionic whereas ScNC(X ∼3 Δ) is stabler than ScCN(X ∼3 Δ) by ∼5 kcal/mol. Display Omitted Highlights: ► We have studied through ab initio methods the polytopic system Sc[CN]. ► A series of low lying states for both isomeric forms have been examined. ► Around equilibrium the system displays a pronounced Sc + [CN] − ionic character. - Abstract: We have studied the experimentally unknown Sc[CN] molecular system in both its isomeric forms, scandium cyanide (ScCN) and isocyanide (ScNC), through ab initio computations. We report energetics, geometries, harmonic frequencies, and dipole moments for the first 20 Sc[CN] states correlating diabatically to Sc + ( 3 D, 1 D, 3 F) + CN − (X 1 Σ + ). Both isomers have a pronounced ionic character around equilibrium due to the high electron affinity of the CN group and the low ionization energy of the Sc atom. According to our calculations the ScNC isomer (X ∼3 Δ) is stabler than the ScCN(X ∼3 Δ) by ∼5 kcal/mol.

Superconductivity and low temperature electrical transport in B-doped CVD nanocrystalline diamond

Directory of Open Access Journals (Sweden)

Milos Nesladek, Jiri J. Mares, Dominique Tromson, Christine Mer, Philippe Bergonzo, Pavel Hubik and Jozef Kristofik

2006-01-01

Full Text Available In this work, we report on superconductivity (SC found in thin B-doped nanocrystalline diamond films, prepared by the PE-CVD technique. The thickness of the films varies from about 100 to 400 nm, the films are grown on low-alkaline glass at substrate temperatures of about 500–700 °C. The SIMS measurements show that films can be heavily doped with boron in concentrations in the range of 3×1021 cm−3. The Raman spectra show Fano resonances, confirming the substitutional B-incorporation. The low temperature magnetotransport measurements reveal a positive magnetoresistance. The SC transition is observed at about Tc=1.66 K. A simple theory exploiting the concept of weak localization accounting for this transition is proposed.

Empty-electronic-state evolution for Sc and electron dynamics at the 3p-3d giant dipole resonance

International Nuclear Information System (INIS)

Hu, Y.; Wagener, T.J.; Gao, Y.; Weaver, J.H.

1989-01-01

Inverse photoemission has been used to study the developing electronic states of an early transition metal, Sc, during thin-film growth and to investigate the effects of these states on the 3p-3d giant dipole resonance. Energy- and coverage-dependent intensity variations of the empty Sc states show that the 3d maximum moves 1.1 eV toward the Fermi level as the thickness of the Sc film increases from 1 to 300 A as measured with an incident electron energy of 41.25 eV, an effect attributed to metallic band formation via hybridization of atomic 4s and 3d states. Incident-energy-dependent intensity variations for these empty Sc features show resonant photon emission for incident electron energies above the 3p threshold, with maxima at 43 and 44 eV for 300- and 5-A-thick films, respectively. Considerations of hybridization-induced energy shifts of the empty Sc 3d states demonstrate that the radiative energy changes very little with Sc coverages. These studies indicate coupling of decay channels involving the inverse photoemission continuum and the recombination of the atomic 3p-3d giant dipole transition, the energy of the latter being determined by atomic 3p-3d excitation processes

Nitrogen-doped fullerene as a potential catalyst for hydrogen fuel cells.

Science.gov (United States)

Gao, Feng; Zhao, Guang-Lin; Yang, Shizhong; Spivey, James J

2013-03-06

We examine the possibility of nitrogen-doped C60 fullerene (N-C60) as a cathode catalyst for hydrogen fuel cells. We use first-principles spin-polarized density functional theory calculations to simulate the electrocatalytic reactions on N-C60. The first-principles results show that an O2 molecule can be adsorbed and partially reduced on the N-C complex sites (Pauling sites) of N-C60 without any activation barrier. Through a direct pathway, the partially reduced O2 can further react with H(+) and additional electrons and complete the water formation reaction (WFR) with no activation energy barrier. In the indirect pathway, reduced O2 reacts with H(+) and additional electrons to form H2O molecules through a transition state (TS) with a small activation barrier (0.22-0.37 eV). From an intermediate state to a TS, H(+) can obtain a kinetic energy of ∼0.95-3.68 eV, due to the Coulomb electric interaction, and easily overcome the activation energy barrier during the WFR. The full catalytic reaction cycles can be completed energetically, and N-C60 fullerene recovers to its original structure for the next catalytic reaction cycle. N-C60 fullerene is a potential cathode catalyst for hydrogen fuel cells.

Impregnated cathode coated with tungsten thin film containing Sc2O3

International Nuclear Information System (INIS)

Yamamoto, S.; Taguchi, S.; Watanabe, I.; Kawase, S.

1987-01-01

An impregnated cathode of a novel structure is proposed, fabricated, and evaluated. A thin tungsten film 100--400 nm in thickness containing various amounts of Sc 2 O 3 is coated on a standard impregnated cathode composed of a porous tungsten body in which electron emissive materials are impregnated. The electron emission property measured with a diode configuration is found to be dependent on Sc 2 O 3 content and surface atom distribution. Surface atom distribution is depicted by means of Auger electron spectroscopy. For high electron emission enhancement it is necessary for Sc 2 O 3 content to be 2.5--6.5 wt. % and for a layer of the order of a monolayer in thickness composed of Ba, Sc, and O to develop on the cathode surface

Magnetron sputtered gadolinia-doped ceria diffusion barriers for metal-supported solid oxide fuel cells

DEFF Research Database (Denmark)

Sønderby, Steffen; Klemensø, Trine; Christensen, Bjarke H.

2014-01-01

Gadolinia-doped ceria (GDC) thin films are deposited by reactive magnetron sputtering in an industrial-scale setup and implemented as barrier layers between the cathode and electrolyte in metal-based solid oxide fuel cells consisting of a metal support, an electrolyte of ZrO2 co-doped with Sc2O3...

Titanium Dioxide-Based 64∘ YX LiNbO3 Surface Acoustic Wave Hydrogen Gas Sensors

Directory of Open Access Journals (Sweden)

A. Z. Sadek

2008-01-01

Full Text Available Amorphous titanium dioxide (TiO2 and gold (Au doped TiO2-based surface acoustic wave (SAW sensors have been investigated as hydrogen gas detectors. The nanocrystal-doped TiO2 films were synthesized through a sol-gel route, mixing a Ti-butoxide-based solution with diluted colloidal gold nanoparticles. The films were deposited via spin coating onto 64∘ YX LiNbO3 SAW transducers in a helium atmosphere. The SAW gas sensors were operated at various temperatures between 150 and 310∘C. It was found that gold doping on TiO2 increased the device sensitivity and reduced the optimum operating temperature.

Measurement of the elastic tensor of SmScO3 and NdScO3 using resonant ultrasound spectroscopy with ab initio calculations

Directory of Open Access Journals (Sweden)

K. A. Pestka II

2011-09-01

Full Text Available The complete elastic tensors of SmScO3 and NdScO3 were measured using resonant ultrasound spectroscopy (RUS in combination with ab-initio calculations. Measurement of the elastic tensor of these recently synthesized single crystal RE scandates is essential for understanding dynamic lattice applications including phonon confinement, strain induced thin film growth and superlattice construction. On average, the experimental elastic constants differed by less than 5% of the theoretical values, further validating the accuracy of modern ab-initio calculations as a means of estimating the initial elastic constants used in RUS measurements.

Hydrogen retention and erosion behaviour of tungsten-doped carbon films (a-C:W)

International Nuclear Information System (INIS)

Sauter, Philipp Andre

2012-01-01

In this study tungsten-doped carbon films (a-C:W) were investigated with respect on hydrogen retention and erosion under deuterium (D) impact. a-C:W was used as model system for mixed layers, which will be deposited on the inner wall of the fusion reactor ITER. The erosion is lowered by the successive enrichment of tungsten at the surface and only mildly depends on the dopant concentration and the temperature. The hydrogen retention is determined by the diffusion of D into depth, which increases with temperature. The resulting successive accumulation of D in a-C:W is insensitive on enrichment for high fluences and in line with the accumulation of D in C.

Magnetic properties of zigzag (0,9 GaAs nanotube doped with 3d transition metals

Directory of Open Access Journals (Sweden)

R Fathi

2016-06-01

Full Text Available of 3d transition metals (Sc, Ti, Cr, Mn , Fe, Co, Ni in both far and close situations were studied based on spin polarised density functional theory using the generalized gradient approximation (LDA with SIESTA code. The electronic structures show that zigzag (0,9 GaAs nanotubes are non-magnetic semiconductors with direct band gap. It was revealed that doping of 11.11 % Fe and Mn concentrations substituted in Ga sites in ferromagnetic phase in far situation and Cr sites in ferromagnetic phase in near situation introduces half metallic behavior with %100 spin polarization. The unique structure of spin polarised energy levels is primarily attributed to strong hybridization of 3d transition metal and its nearest-neighbor As-4p orbitals. The results of this study can be useful for empirical studies on diluted magnetic semiconductors (DMSs and systemic investigation in 3d transitional metals. We suggest that GaAs nanotubes doped by transition metals would have a potential application as a spin polarised electron source for spintronic devices in the future.

First-principles study of hydrogen dissociation and diffusion on transition metal-doped Mg(0 0 0 1) surfaces

International Nuclear Information System (INIS)

Wang, Zhiwen; Guo, Xinjun; Wu, Mingyi; Sun, Qiang; Jia, Yu

2014-01-01

First-principles calculations within the density functional theory (DFT) have been carried out to study hydrogen molecules dissociation and diffusion on clean and transition metals (TMs) doped Mg(0 0 0 1) surfaces following Pozzo et al. work. Firstly, the stability of Mg(0 0 0 1) surface doped with transition metals atom has been studied. The results showed that transition metals on the left of the table tend to substitute Mg in the second layer, while the other transition metals prefer to substitute Mg in the first layer. Secondly, we studied hydrogen molecules dissociation and diffusion on clean and Mg(0 0 0 1) surfaces which the transition metal atoms substituted both in the first layer and second layer. When transition metal atoms substitute in the first layer, the results agree with the Pozzo et al. result; when transition metal atoms substitute in the second layer, the results showed that the transition metals on the left of the periodic table impact on the dissociation barriers is less. However, for the transition metals (Mn, Fe, Co, Ni) on the right, there is a great impact on the barriers. The transition metals doped surfaces bind the dissociated H atoms loosely, making them easily diffused. The results further reveal that the Fe dopant on the Mg surface is the best choice for H 2 dissociation and hydrogen storage.

Calcium decorated and doped phosphorene for gas adsorption

Energy Technology Data Exchange (ETDEWEB)

Lalitha, Murugan; Nataraj, Yuvarani; Lakshmipathi, Senthilkumar, E-mail: lsenthilkumar@buc.edu.in

2016-07-30

Highlights: • Phosphorene exhibits n-type/p-type nature on decorating/doping calcium respectively. • Gas molecules (CH{sub 4}, CO{sub 2}, H{sub 2} and NH{sub 3}) are physisorbed on phosphorene. • Ca decorated Phosphorene is recommended for high density hydrogen storage applications. • Calcium doping on zigzag and armchair sites makes phosphorene more reactive. • CH{sub 4}, CO{sub 2}, H{sub 2} prefer Ca-doped on zigzag1 site, whereas ammonia prefers Ca-doped on armchair. - Abstract: In this paper, we present the results from first-principles study based on the electronic structure and adsorption characteristics of CH{sub 4}, CO{sub 2}, H{sub 2} and NH{sub 3} adsorbed on Ca decorated/doped phosphorene. Our study finds that phosphorene exhibits n-type behaviour on decorating calcium, and p-type on doping calcium. Gas molecules are physisorbed on both pristine and calcium-mediated phosphorene, visible through their lower binding energy and charge transfer values. Ca decorated phosphorene is suitable for hydrogen storage due to its higher binding energy for H{sub 2}. Ca doped structures shows increased binding affinity towards CH{sub 4} and NH{sub 3} in zigzag1 direction and armchair directions respectively. The extracts of our study implies that Ca doped phosphorene possess increased binding affinity towards gas molecules, and the results are highly helpful for gas adsorption and to design gas sensors based on calcium doped or decorated phosphorene.

Correlative characterization of primary Al{sub 3}(Sc,Zr) phase in an Al–Zn–Mg based alloy

Energy Technology Data Exchange (ETDEWEB)

Li, J.H., E-mail: jie-hua.li@hotmail.com [Institute of Casting Research, Montanuniversität Leoben, A-8700 Leoben (Austria); Wiessner, M. [Materials Center Leoben Forschung GmbH, A-8700 Leoben (Austria); Albu, M. [Institute for Electron Microscopy and Nanoanalysis, Graz University of Technology, Center for Electron Microscopy (Austria); Wurster, S. [Department of Materials Physics, Montanuniversität Leoben, Erich Schmid Institute of Materials Science of the Austrian Academy of Sciences, A-8700 Leoben (Austria); Sartory, B. [Materials Center Leoben Forschung GmbH, A-8700 Leoben (Austria); Hofer, F. [Institute for Electron Microscopy and Nanoanalysis, Graz University of Technology, Center for Electron Microscopy (Austria); Schumacher, P. [Institute of Casting Research, Montanuniversität Leoben, A-8700 Leoben (Austria); Austrian Foundry Research Institute, A-8700 Leoben (Austria)

2015-04-15

Three-dimensional electron backscatter diffraction, focused ion beam, transmission electron microscopy and energy filtered transmission electron microscopy were employed to investigate the structural information of primary Al{sub 3}(Sc,Zr) phase, i.e. size, shape, element distribution and orientation relationship with the α-Al matrix. It was found that (i) most primary Al{sub 3}(Sc,Zr) phases have a cubic three-dimensional morphology, with a size of about 6–10 μm, (ii) most primary Al{sub 3}(Sc,Zr) phases are located within the α-Al matrix, and exhibit a cube to cube orientation relationship with the α-Al matrix, and (iii) a layer by layer growth was observed within primary Al{sub 3}(Sc,Zr) phases. Al, Cu, Si and Fe are enriched in the α-Al matrix between the layers of cellular eutectic Al{sub 3}(Sc,Zr) phase, while Sc, Ti and Zr are enriched in small Al{sub 3}(Sc,Zr) phases. A peritectic reaction and subsequent eutectic reaction between Al{sub 3}Sc and Al was proposed to interpret the observed layer by layer growth. This paper demonstrates that the presence of impurities (Fe, Si, Cu, Ti) in the diffusion field surrounding the growing Al{sub 3}(Sc,Zr) particle enhances the heterogeneous nucleation of Al{sub 3}(Sc,Zr) phases. - Highlights: • Most fine cubic primary Al{sub 3}(Sc,Zr) phases were observed within the α-Al matrix. • A layer by layer growth within primary Al{sub 3}(Sc,Zr) phase was observed. • A peritectic and subsequent eutectic reaction between Al{sub 3}Sc and Al was proposed. • Impurities in diffusion fields enhance heterogeneous nucleation of Al{sub 3}(Sc,Zr)

Lithium decoration of three dimensional boron-doped graphene frameworks for high-capacity hydrogen storage

International Nuclear Information System (INIS)

Wang, Yunhui; Meng, Zhaoshun; Liu, Yuzhen; You, Dongsen; Wu, Kai; Lv, Jinchao; Wang, Xuezheng; Deng, Kaiming; Lu, Ruifeng; Rao, Dewei

2015-01-01

Based on density functional theory and the first principles molecular dynamics simulations, a three-dimensional B-doped graphene-interconnected framework has been constructed that shows good thermal stability even after metal loading. The average binding energy of adsorbed Li atoms on the proposed material (2.64 eV) is considerably larger than the cohesive energy per atom of bulk Li metal (1.60 eV). This value is ideal for atomically dispersed Li doping in experiments. From grand canonical Monte Carlo simulations, high hydrogen storage capacities of 5.9 wt% and 52.6 g/L in the Li-decorated material are attained at 298 K and 100 bars

Studies on various properties of pure and Li-doped Barium Hydrogen Phosphate (BHP) single crystals

Energy Technology Data Exchange (ETDEWEB)

Nallamuthu, D. [Department of Physics, Aditanar College of Arts and Science, Tiruchendur 628216, Tamil Nadu (India); Selvarajan, P., E-mail: pselvarajanphy@yahoo.co.i [Department of Physics, Aditanar College of Arts and Science, Tiruchendur 628216, Tamil Nadu (India); Freeda, T.H. [Physics Research Centre, S.T. Hindu College, Nagercoil 629002 (India)

2010-12-15

Single crystals of pure and Li-doped barium hydrogen phosphate (BHP) were grown by solution method with gel technique. Various properties of the harvested crystals were studied by carrying out single crystal and powder XRD, FTIR, TG/DTA, microhardness and dielectric studies. Atomic absorption study was carried out for Li-doped BHP crystal to check the presence of Li dopants. Unit cell dimensions and diffracting planes of the grown crystals have been identified from XRD studies. Functional groups of the title compounds have been identified from FTIR studies. Density of the grown crystals was calculated using the XRD data. Thermal stability of the samples was checked by TG/DTA studies. Mechanical and dielectric characterizations of the harvested pure and Li-doped BHP crystals reveal the mechanical strength and ferroelectric transition. The observed results are reported and discussed.

Ultrathin nitrogen-doped graphitized carbon shell encapsulating CoRu bimetallic nanoparticles for enhanced electrocatalytic hydrogen evolution

Science.gov (United States)

Xu, You; Li, Yinghao; Yin, Shuli; Yu, Hongjie; Xue, Hairong; Li, Xiaonian; Wang, Hongjing; Wang, Liang

2018-06-01

Design of highly active and cost-effective electrocatalysts is very important for the generation of hydrogen by electrochemical water-splitting. Herein, we report the fabrication of ultrathin nitrogen-doped graphitized carbon shell encapsulating CoRu bimetallic nanoparticles (CoRu@NCs) and demonstrate their promising feasibility for efficiently catalyzing the hydrogen evolution reaction (HER) over a wide pH range. The resultant CoRu@NC nanohybrids possess an alloy–carbon core–shell structure with encapsulated low-ruthenium-content CoRu bimetallic alloy nanoparticles (10–30 nm) as the core and ultrathin nitrogen-doped graphitized carbon layers (2–6 layers) as the shell. Remarkably, the optimized catalyst (CoRu@NC-2 sample) with a Ru content as low as 2.04 wt% shows superior catalytic activity and excellent durability for HER in acidic, neutral, and alkaline conditions. This work offers a new method for the design and synthesis of non-platium-based electrocatalysts for HER in all-pH.

Active Ti Species in TiCl3-Doped NaAlH4. Mechanism for Catalyst Deactivation

NARCIS (Netherlands)

Balde, C.P.; Stil, H.A.; van der Eerden, A.M.J.; de Jong, K.P.; Bitter, J.H.

2007-01-01

The nature of the active Ti species in TiCl3-doped NaAlH4, a promising hydrogen storage material, was studied as a function of the desorption temperature with Ti K-edge extended X-ray absorption fine structure (EXAFS) spectroscopy, Ti K-edge X-ray absorption near-edge structure (XANES) spectroscopy,

Refractory Materials of Zirconate. Part 2: Synthesis and some properties of strontium, zirconate, calcium zirconate and barium zirconate

Science.gov (United States)

Okubo, Tsutomo; Yonemochi, Osamu; Nakamura, Kazuo; Maeda, Minoru

1988-01-01

Chemical compounds SrZrO3, CaZrO3, and BaZrO3 were synthesized by solid reaction and arc fusion, and their properties examined. Results were as follows: (1) in the synthesis of CaZrO3 by solid reaction, ZrO2 solid solution with cubic form was produced, which then changed into CaZrO3; (2) the BaZrO3 was a cubic form and did not show any transformation, while SrZrO3 and CaZrO3 with an orthorhombic form transformed to a cubic form at high temperature; and (3) the solubility of BaZrO3 in acid and its vaporization rate at a high temperature were greater than those of zirconates.

Some aspects of hydrogen plasma treatment of anti-modulation doped near surface GaAs/AlGaAs single quantum well structures

International Nuclear Information System (INIS)

Bumai, Yu.A.; Gobsch, G.; Goldhahn, R.; Stein, N.; Golombek, A.; Nakov, V.; Cheng, T.S.

1999-01-01

The MBE grown anti-modulation doped GaAs/AlGaAs structures with near surface single quantum wells were exposed to a DC hydrogen plasma (∼400 eV) and investigated using PL, PLE and PR spectroscopy at 5 K. Strong acceptor related free to bound transition (FB) dominates for quantum well related PL but excitonic features are still observed in PLE spectra. After hydrogen plasma treatment the PL intensity of FB transition from quantum well was strongly increased for above AlGaAs band gap excitation and was unchanged for below AlGaAs one. These results are consistent with atomic hydrogen passivation of deep defects in AlGaAs barriers. At the same time radiative excitonic recombination was quenched by hydrogenation. PLE and PR spectra indicate on a strong increase of electric field in subsurface region of the structure after hydrogenation. The increase of electric field in anti-modulation doped structure after hydrogen plasma treatment is supposed to be due to passivation by atomic hydrogen of surface states that leads to unpinning of Fermi level from mid gap to carbon acceptor level position in GaAs cap layer. It causes the further band bending and surface electric field increase that strongly suppress excitonic recombination in near surface quantum wells

Optical properties of single doped Cr3+ and co-doped Cr3+-Nd3+ aluminum tantalum tellurite glasses

International Nuclear Information System (INIS)

Rodriguez-Mendoza, U.R.; Speghini, A.; Jaque, D.; Zambelli, M.; Bettinelli, M.

2004-01-01

The optical properties for single doped Cr 3+ and co-doped Cr 3+ -Nd 3+ aluminum tantalum tellurite glasses have been studied as a function of temperature. For the single doped glass, the existence of two bands in the emission spectra at low temperature indicates the presence of two different sites for the Cr 3+ ions, labelled as usual as low- and high-field sites. The broad band centred in the Near Infrared region, corresponds to low-field sites transition 4 T 2 → 4 A 2 , and the narrow band centred at approximately 715 nm to the high-field sites transition 2 E→ 4 A 2 . The emission intensity for both high- and low-field sites shows a strong decrease with increasing temperature, with the emission for the former sites vanishing at RT. In both cases the quenching observed with the increase of temperature can be ascribed to the presence of non-radiative relaxation mechanisms. Experimental observations for the co-doped glass show that both radiative and non-radiative energy transfer processes from Cr 3+ to Nd 3+ are present

Scandium doped Strontium Titanate Ceramics: Structure, Microstructure, and Dielectric Properties

Directory of Open Access Journals (Sweden)

Tkach, Alexander

2008-08-01

Full Text Available Sc-doped strontium titanate (ST ceramics were synthesised by solid state reaction, according to the composition Sr_1-1.5xSc_xTiO₃ with x = 0-0.01. Structural properties and microstructure development was examined by XRD and SEM. The dielectric properties were evaluated as a function of the temperature and frequency in the radio frequency range. Lattice parameter, density and grain size, were found to decrease slightly with increasing Sc content. The dielectric permittivity and losses decrease also. Sc-doping has only a weak effect on the quantum paraelectric behaviour of ST and no dielectric anomaly was observed, what is probably related to the limited solubility of Sc on the Sr site of the perovskite lattice of ST.

Se sintetizaron materiales cerámicos de titanato de estroncio dopado con escandio mediante reacción en estado sólido De acuerdo a la composición Sr_1-1.5xSc_xTiO₃ con x= 0-0.1. Las propiedades estructurales y el desarrollo microestructural se estudiaron mediante XRD y SEM. La propiedades dieléctricas se estudiaron como función de la temperatura y de la frecuencia en el rango de la frecuencias de radio. Se observó que los parámetros de red, la densidad y el tamaño del grano disminuyen ligeramente con el contenido en Sc. La permitividad dieléctrica y las perdidas también disminuyen. El dopado con Sc tiene un efecto muy ligero sobre el comportamiento paraeléctrico cuántico del titanato de estroncio y no se observó anomalías dioeléctricas , lo que está probablemente relacionado con la baja solubilidad del Sc en posiciones del Sr en la estructura tipo perovskita del titanato de estroncio.

Self-limited kinetics of electron doping in correlated oxides

International Nuclear Information System (INIS)

Chen, Jikun; Zhou, You; Jiang, Jun; Shi, Jian; Ramanathan, Shriram; Middey, Srimanta; Chakhalian, Jak; Chen, Nuofu; Chen, Lidong; Shi, Xun; Döbeli, Max

2015-01-01

Electron doping by hydrogenation can reversibly modify the electrical properties of complex oxides. We show that in order to realize large, fast, and reversible response to hydrogen, it is important to consider both the electron configuration on the transition metal 3d orbitals, as well as the thermodynamic stability in nickelates. Specifically, large doping-induced resistivity modulations ranging several orders of magnitude change are only observed for rare earth nickelates with small ionic radii on the A-site, in which case both electron correlation effects and the meta-stability of Ni 3+ are important considerations. Charge doping via metastable incorporation of ionic dopants is of relevance to correlated oxide-based devices where advancing approaches to modify the ground state electronic properties is an important problem

Local structure of perovskites ReO3 and ScF3 with negative thermal expansion: interpretation beyond the quasiharmonic approximation

International Nuclear Information System (INIS)

Purans, Juris; Piskunov, Sergei; Bocharov, Dmitry; Kalinko, Aleksandr; Kuzmin, Alexei; Ali, Shehab E.; Rocca, Francesco

2016-01-01

We propose an approach beyond the quasiharmonic approximation for interpretation of EXAFS and XRD data and for ab initio calculations of electronic and vibration properties of materials with negative thermal expansion. Ab initio electronic structure and lattice dynamics calculations for cubic and distorted ScF 3 were performed using the linear combination of atomic orbitals (LCAO) method. The band gap obtained in calculations for ScF 3 is equal to 10.54 eV and agree well with the expected value. The calculated infrared spectra of F displaced (FD) cubic ScF 3 allow us to predict that its mean Sc-F-Sc angle within NTE deviates from 180 degree. (paper)

The effect of dissolved hydrogen on the dissolution of {sup 233}U doped UO{sub 2}(s) high burn-up spent fuel and MOX fuel

Energy Technology Data Exchange (ETDEWEB)

Carbol, P. [Inst. for Transuranium Elements, Karlsruhe (Germany); Spahiu, K. (ed.) [and others

2005-03-01

In this report the results of the experimental work carried out in a large EU-research project (SFS, 2001-2004) on spent fuel stability in the presence of various amounts of near field hydrogen are presented. Studies of the dissolution of {sup 233}U doped UO{sub 2}(s) simulating 'old' spent fuel were carried out as static leaching tests, autoclave tests with various hydrogen concentrations and electrochemical tests. The results of the leaching behaviour of a high burn-up spent fuel pellet in 5 M NaCl solutions in the presence of 3.2 bar H{sub 2} pressure and of MOX fuel in dilute synthetic groundwater under 53 bar H{sub 2} pressure are also presented. In all the experimental studies carried out in this project, a considerable effect of hydrogen in the dissolution rates of radioactive materials was observed. The experimental results obtained in this project with a-doped UO{sub 2}, high burn-up spent fuel and MOX fuel together with literature data give a reliable background to use fractional alteration/dissolution rates for spent fuel of the order of 10{sup -6}/yr - 10{sup -8}/yr with a recommended value of 4x10{sup -7}/yr for dissolved hydrogen concentrations above 10{sup -3} M and Fe(II) concentrations typical for European repository concepts. Finally, based on a review of the experimental data and available literature data, potential mechanisms of the hydrogen effect are also discussed. The work reported in this document was performed as part of the Project SFS of the European Commission 5th Framework Programme under contract no FIKW-CT-2001-20192 SFS. It represents the deliverable D10 of the experimental work package 'Key experiments using a-doped UO{sub 2} and real spent fuel', coordinated by SKB with the participation of ITU, FZK-INE, ENRESA, CIEMAT, ARMINES-SUBATECH and SKB.

The effect of dissolved hydrogen on the dissolution of {sup 233}U doped UO{sub 2}(s) high burn-up spent fuel and MOX fuel

Energy Technology Data Exchange (ETDEWEB)

Carbol, P [Inst. for Transuranium Elements, Karlsruhe (Germany); Spahiu, K [and others

2005-03-01

In this report the results of the experimental work carried out in a large EU-research project (SFS, 2001-2004) on spent fuel stability in the presence of various amounts of near field hydrogen are presented. Studies of the dissolution of {sup 233}U doped UO{sub 2}(s) simulating 'old' spent fuel were carried out as static leaching tests, autoclave tests with various hydrogen concentrations and electrochemical tests. The results of the leaching behaviour of a high burn-up spent fuel pellet in 5 M NaCl solutions in the presence of 3.2 bar H{sub 2} pressure and of MOX fuel in dilute synthetic groundwater under 53 bar H{sub 2} pressure are also presented. In all the experimental studies carried out in this project, a considerable effect of hydrogen in the dissolution rates of radioactive materials was observed. The experimental results obtained in this project with a-doped UO{sub 2}, high burn-up spent fuel and MOX fuel together with literature data give a reliable background to use fractional alteration/dissolution rates for spent fuel of the order of 10{sup -6}/yr - 10{sup -8}/yr with a recommended value of 4x10{sup -7}/yr for dissolved hydrogen concentrations above 10{sup -3} M and Fe(II) concentrations typical for European repository concepts. Finally, based on a review of the experimental data and available literature data, potential mechanisms of the hydrogen effect are also discussed. The work reported in this document was performed as part of the Project SFS of the European Commission 5th Framework Programme under contract no FIKW-CT-2001-20192 SFS. It represents the deliverable D10 of the experimental work package 'Key experiments using a-doped UO{sub 2} and real spent fuel', coordinated by SKB with the participation of ITU, FZK-INE, ENRESA, CIEMAT, ARMINES-SUBATECH and SKB.

Synthesis of diamonds in Fe–C systems using nitrogen and hydrogen co-doped impurities under HPHT

International Nuclear Information System (INIS)

Sun Shi-Shuai; Xu Zhi-Hui; Cui Wen; Jia Xiao-Peng; Ma Hong-An

2017-01-01

In this study, we investigate the effect of nitrogen and hydrogen impurities on colors, morphologies, impurity structures and synthesis conditions of diamond crystals in Fe–C systems with C 3 N 6 H 6 additives at pressures in the range 5.0–6.5 GPa and temperatures of 1400–1700 °C in detail. Our results reveal that the octahedron diamond nucleation in a Fe–C system is evidently inhibited by co-doped N–H elements, thereby resulting in the increase of minimum pressure and temperature of diamond synthesis by spontaneous nucleation. The octahedron diamond crystals synthesized from a pure Fe–C system are colorless, while they become green in the system with C 3 N 6 H 6 additive. The surface defects of diamond will deteriorate when the nitrogen and hydrogen atoms simultaneously incorporate in the diamond growth environment in the Fe–C system. We believe that this study will provide some important information and be beneficial for the deep understanding of the crystallization of diamonds from different component systems. (paper)

Solution synthesis, structure, and CO{sub 2} reduction reactivity of a Scandium(II) complex, {Sc[N(SiMe_3)_2]_3}{sup -}

Energy Technology Data Exchange (ETDEWEB)

Woen, David H.; Chen, Guo P.; Ziller, Joseph W.; Furche, Filipp; Evans, William J. [Department of Chemistry, University of California, Irvine, CA (United States); Boyle, Timothy J. [Sandia National Laboratories, Advanced Materials Laboratory, Albuquerque, NM (United States)

2017-02-13

The first crystallographically characterizable complex of Sc{sup 2+}, [Sc(NR{sub 2}){sub 3}]{sup -} (R=SiMe{sub 3}), has been obtained by LnA{sub 3}/M reactions (Ln=rare earth metal; A=anionic ligand; M=alkali metal) involving reduction of Sc(NR{sub 2}){sub 3} with K in the presence of 2.2.2-cryptand (crypt) and 18-crown-6 (18-c-6) and with Cs in the presence of crypt. Dark maroon [K(crypt)]{sup +}, [K(18-c-6)]{sup +}, and [Cs(crypt)]{sup +} salts of the [Sc(NR{sub 2}){sub 3}]{sup -} anion are formed, respectively. The formation of this oxidation state of Sc is also indicated by the eight-line EPR spectra arising from the I=7/2 {sup 45}Sc nucleus. The Sc(NR{sub 2}){sub 3} reduction differs from Ln(NR{sub 2}){sub 3} reactions (Ln=Y and lanthanides) in that it occurs under N{sub 2} without formation of isolable reduced dinitrogen species. [K(18-c-6)][Sc(NR{sub 2}){sub 3}] reacts with CO{sub 2} to produce an oxalate complex, {K_2(18-c-6)_3}{[(R_2N)_3Sc]_2(μ-C_2O_4-κ"1O:κ"1O'')}, and a CO{sub 2}{sup -} radical anion complex, [(R{sub 2}N){sub 3}Sc(μ-OCO-κ{sup 1}O:κ{sup 1}O')K(18-c-6)]{sub n}. (copyright 2017 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)

Theory of novel normal and superconducting states in doped oxide high-Tc superconductors

International Nuclear Information System (INIS)

Dzhumanov, S.

2001-10-01

A consistent and complete theory of the novel normal and superconducting (SC) states of doped high-T c superconductors (HTSC) is developed by combining the continuum model of carrier self-trapping, the tight-binding model and the novel Fermi-Bose-liquid (FBL) model. The ground-state energy of carriers in lightly doped HTSC is calculated within the continuum model and adiabatic approximation using the variational method. The destruction of the long-range antiferromagnetic (AF) order at low doping x≥ x cl ≅0.015, the formation of the in-gap states or bands and novel (bi)polaronic insulating phases at x c2 ≅0.06-0.08, and the new metal- insulator transition at x≅x c2 in HTSC are studied within the continuum model of impurity (defect) centers and large (bi)polarons by using the appropriate tight-binding approximations. It is found that the three-dimensional (3d) large (bi)polarons are formed at ε ∞ /ε 0 ≤0.1 and become itinerant when the (bi)polaronic insulator-to-(bi)polaronic metal transitions occur at x x c2 . We show that the novel pseudogapped metallic and SC states in HTSC are formed at x c2 ≤x≤x p ≅0.20-0.24. We demonstrate that the large polaronic and small BCS-like pairing pseudogaps opening in the excitation spectrum of underdoped (x c2 BCS =0.125), optimally doped (x BCS o ≅0.20) and overdoped (x>x o ) HTSC above T c are unrelated to superconductivity and they are responsible for the observed anomalous optical, transport, magnetic and other properties of these HTSC. We develop the original two-stage FBL model of novel superconductivity describing the combined novel BCS-like pairing scenario of fermions and true superfluid (SF) condensation scenario of composite bosons (i.e. bipolarons and cooperons) in any Fermi-systems, where the SF condensate gap Δ B and the BCS-like pairing pseudogap Δ F have different origins. The pair and single particle condensations of attracting 3d and two- dimensional (2d) composite bosons are responsible for

The SC15 protein of Schizophyllum commune mediates formation of aerial hyphae and attachment in the absence of the SC3 hydrophobin

NARCIS (Netherlands)

Lugones, L G; de Jong, J F; de Vries, O M H; Jalving, R; Dijksterhuis, J; Wösten, H A B

Disruption of the SC3 gene in the basidiomycete Schizophyllum commune affected not only formation of aerial hyphae but also attachment to hydrophobic surfaces. However, these processes were not completely abolished, indicating involvement of other molecules. We here show that the SC15 protein

Metal-organic framework derived Fe/Fe3C@N-doped-carbon porous hierarchical polyhedrons as bifunctional electrocatalysts for hydrogen evolution and oxygen-reduction reactions.

Science.gov (United States)

Song, Chunsen; Wu, Shikui; Shen, Xiaoping; Miao, Xuli; Ji, Zhenyuan; Yuan, Aihua; Xu, Keqiang; Liu, Miaomiao; Xie, Xulan; Kong, Lirong; Zhu, Guoxing; Ali Shah, Sayyar

2018-08-15

The development of simple and cost-effective synthesis methods for electrocatalysts of hydrogen evolution reaction (HER) and oxygen reduction reaction (ORR) is critical to renewable energy technologies. Herein, we report an interesting bifunctional HER and ORR electrocatalyst of Fe/Fe 3 C@N-doped-carbon porous hierarchical polyhedrons (Fe/Fe 3 C@N-C) by a simple metal-organic framework precursor route. The Fe/Fe 3 C@N-C polyhedrons consisting of Fe and Fe 3 C nanocrystals enveloped by N-doped carbon shells and accompanying with some carbon nanotubes on the surface were prepared by thermal annealing of Zn 3 [Fe(CN) 6 ] 2 ·xH 2 O polyhedral particles in nitrogen atmosphere. This material exhibits a large specific surface area of 182.5 m 2  g -1 and excellent ferromagnetic property. Electrochemical tests indicate that the Fe/Fe 3 C@N-C hybrid has apparent HER activity with a relatively low overpotential of 236 mV at the current density of 10 mA cm -2 and a small Tafel slope of 59.6 mV decade -1 . Meanwhile, this material exhibits excellent catalytic activity toward ORR with an onset potential (0.936 V vs. RHE) and half-wave potential (0.804 V vs. RHE) in 0.1 M KOH, which is comparable to commercial 20 wt% Pt/C (0.975 V and 0.820 V), and shows even better stability than the Pt/C. This work provides a new insight to developing multi-functional materials for renewable energy application. Copyright © 2018 Elsevier Inc. All rights reserved.

An ideal scintillator – ZnO:Sc for sub-nanosecond pulsed radiation detection

Energy Technology Data Exchange (ETDEWEB)

Zhang, Kan, E-mail: zhangkan8414@163.com [Northwest Institute of Nuclear Technology, Xi’an 710024 (China); Ouyang, Xiaoping [Northwest Institute of Nuclear Technology, Xi’an 710024 (China); Xi’an Jiaotong University, Xi’an 710049 (China); Song, Zhaohui; Han, Hetong [Northwest Institute of Nuclear Technology, Xi’an 710024 (China); Zuo, Yanbin [China Nonferrous Metal Guilin Research Institute of Geology for Mineral Resource, Guilin 541004 (China); Guan, Xingyin [Northwest Institute of Nuclear Technology, Xi’an 710024 (China); Xi’an Jiaotong University, Xi’an 710049 (China); Tan, Xinjian; Zhang, Zichuan; Liu, Junhong [Northwest Institute of Nuclear Technology, Xi’an 710024 (China)

2014-08-21

ZnO-based scintillators are particularly well suited for use as ultrafast pulsed radiation detectors which have shown broad application prospects in various fields such as the inertial confinement fusion (ICF) diagnosis, the nuclear reaction mechanism, etc. Using the hydro-thermal method, a ZnO single-crystal doped with Scandium (ZnO:Sc) sample was prepared. As a new ZnO-based scintillator, the scintillation characteristics of ZnO:Sc have not been reported previously. In this paper, optical and scintillation characteristics of ZnO:Sc single-crystal were studied. Also a scintillation detector based on ZnO:Sc was designed. Excited by the alpha-particle, the rise time of ZnO:Sc detectors was from 162.5 to 170.7 ps, and the fall time was from 300.4 to 328.8 ps.

An ideal scintillator – ZnO:Sc for sub-nanosecond pulsed radiation detection

International Nuclear Information System (INIS)

Zhang, Kan; Ouyang, Xiaoping; Song, Zhaohui; Han, Hetong; Zuo, Yanbin; Guan, Xingyin; Tan, Xinjian; Zhang, Zichuan; Liu, Junhong

2014-01-01

ZnO-based scintillators are particularly well suited for use as ultrafast pulsed radiation detectors which have shown broad application prospects in various fields such as the inertial confinement fusion (ICF) diagnosis, the nuclear reaction mechanism, etc. Using the hydro-thermal method, a ZnO single-crystal doped with Scandium (ZnO:Sc) sample was prepared. As a new ZnO-based scintillator, the scintillation characteristics of ZnO:Sc have not been reported previously. In this paper, optical and scintillation characteristics of ZnO:Sc single-crystal were studied. Also a scintillation detector based on ZnO:Sc was designed. Excited by the alpha-particle, the rise time of ZnO:Sc detectors was from 162.5 to 170.7 ps, and the fall time was from 300.4 to 328.8 ps

Removal of H₂S from Biogas by Iron (Fe³⁺ Doped MgO on Ceramic Honeycomb Catalyst using Double Packed Columns System

Directory of Open Access Journals (Sweden)

Juntima Chungsiriporn

2010-03-01

Full Text Available Hydrogen sulfide is a toxic and corrosive in nature, gas should be safely removed from the biogas streams before subjecting into the fuel cell. Fe3+ doped magnesium oxide was synthesized using sol-gel technique and dip coating process of Fe3+ doped MgO on foam ceramic honeycomb. XRD and SEM indicate that Fe3+ in Fe3+ doped MgO on foam ceramic honeycomb catalyst is finely dispersed in the MgO support. Performance of the synthesized Fe3+ doped magnesium oxide on the honeycomb catalyst was examined for hydrogen sulfide (H2S oxidation by double packed column scrubbers. The absorption column was used for H2S scrubbing from biogas by deionized water absorption and catalytic column was used as catalyst bed for degradation of absorbed H2S in scrubbing water. In the catalytic column, counter current flow of the scrubbing water and air through the catalyst pack was performed for H2S oxidation accompany with catalyst regeneration. System capacity for H2S removal from gas stream showed 98% constant along 3 hr testing time at room temperature.

Magnetic Compton scattering study of Laves phase ZrFe2 and Sc doped ZrFe2: Experiment and Green function based relativistic calculations

Science.gov (United States)

Bhatt, Samir; Mund, H. S.; Kumar, Kishor; Bapna, Komal; Dashora, Alpa; Itou, M.; Sakurai, Y.; Ahuja, B. L.

2018-05-01

Spin momentum densities of ferromagnetic ZrFe2 and Zr0.8Sc0.2Fe2 have been measured using magnetic Compton scattering with 182.65 keV circularly polarized synchrotron radiations. Site specific spin moments, which are responsible for the formation of total spin moment, have been deduced from Compton line shapes. At room temperature, the computed spin moment of ZrFe2 is found to be slightly higher than that of Sc doped ZrFe2 which is in consensus with the magnetization data. To compare the experimental data, we have also computed magnetic Compton profiles (MCPs), total and partial spin projected density of states (DOS) and the site specific spin moments using spin-polarized relativistic Korringa-Kohn-Rostoker method. It is observed that the spin moment at Fe site is aligned antiparallel to that of Zr site in both ZrFe2 and Zr0.8Sc0.2Fe2. The MCP results when compared with vibrating sample magnetometer based magnetization data, show a very small contribution of orbital moment in the formation of total magnetic moments in both the compounds. The DOS of ferromagnetic ground state of ZrFe2 and Zr0.8Sc0.2Fe2 are interpreted on the basis of a covalent magnetic model beyond the Stoner rigid band model. It appears that on alloying between a magnetic and a non-magnetic partner (with low valence), a polarization develops on the non-magnetic atom which is anti-parallel to that of the magnetic atom.

Nd{sup 3+}-doped colloidal SiO{sub 2} composite abrasives: Synthesis and the effects on chemical mechanical polishing (CMP) performances of sapphire wafers

Energy Technology Data Exchange (ETDEWEB)

Liu, Tingting; Lei, Hong, E-mail: hong_lei2005@aliyun.com

2017-08-15

Highlights: • The novel Nd{sup 3+}-doped colloidal SiO{sub 2} abrasives were synthesized by seed-introduced method. • The Nd{sup 3+}-doped colloidal SiO{sub 2} abrasives exhibited lower Ra and higher MRR on sapphire during CMP. • The cores SiO{sub 2} were coated by the shells (SiO{sub 2}, Nd{sub 2}Si{sub 2}O{sub 7} and Nd(OH){sub 3}) via chemical bonds and hydrogen bonds. • XPS analysis revealed the solid-state chemical reaction between Nd{sup 3+}-doped colloidal SiO{sub 2} abrasives and sapphire during CMP. - Abstract: Abrasive is one of the most important factors in chemical mechanical polishing (CMP). In order to improve the polishing qualities of sapphire substrates, the novel Nd{sup 3+}-doped colloidal SiO{sub 2} composite abrasives were prepared by seed-induced growth method. In this work, there were a series of condensation reactions during the synthesis process of Nd{sup 3+}-doped colloidal SiO{sub 2} composite abrasives and the silica cores were coated by shells (which contains SiO{sub 2}, Nd{sub 2}Si{sub 2}O{sub 7} and Nd(OH){sub 3}) via chemical bonds and hydrogen bonds in the Nd{sup 3+}-doped colloidal SiO{sub 2} composite abrasives, which made the composite abrasives’ core-shell structure more sTable Scanning electron microscopy (SEM) showed that Nd{sup 3+}-doped colloidal SiO{sub 2} composite abrasives were spherical and uniform in size. And the acting mechanisms of Nd{sup 3+}-doped colloidal SiO{sub 2} composite abrasives on sapphire in CMP were investigated. Time-of-flight secondary ion mass spectroscopy (TOF-SIMS) analysis and X-ray photoelectron spectroscopy (XPS) analysis demonstrated that the solid-state chemical reactions between the shells (which contained SiO{sub 2}, Nd{sub 2}Si{sub 2}O{sub 7} and Nd(OH){sub 3}) of Nd{sup 3+}-doped colloidal SiO{sub 2} composite abrasives and the sapphire occurred during the CMP process. Furthermore, Nd{sup 3+}-doped colloidal SiO{sub 2} composite abrasives exhibited lower surface roughness and

Hydrogen storage via polyhydride complexes

Energy Technology Data Exchange (ETDEWEB)

Jensen, C.M.; Zidan, R.A. [Univ. of Hawaii, Honolulu, HI (United States)

1998-08-01

The reversible dehydrogenation of NaAlH{sub 4} is catalyzed in toluene slurries of the NaAlH{sub 4} containing the pincer complex, IrH{sub 4} {l_brace}C{sub 6}H{sub 3}-2,6-(CH{sub 2}PBu{sup t}{sub 2}){sub 2}{r_brace}. The rates of the pincer complex catalyzed dehydrogenation are about five times greater those previously found for NaAlH{sub 4} that was doped with titanium through a wet chemistry method. Homogenization of NaAlH{sub 4} with 2 mole % Ti(OBu{sup n}){sub 4} under an atmosphere of argon produces a novel titanium containing material. TPD measurements show that the dehydrogenation of this material occurs about 30 C lower than that previously found for wet titanium doped NaAlH{sub 4}. In further contrast to wet doped NaAlH{sub 4}, the dehydrogenation kinetics and hydrogen capacity of the novel material are undiminished over several dehydriding/hydriding cycles. Rehydrogenation of the titanium doped material occurs readily at 170 C under 150 atm of hydrogen. TPD measurements show that about 80% of the original hydrogen content (4.2 wt%) can be restored under these conditions.

Scandium-doped zinc cadmium oxide as a new stable n-type oxide thermoelectric material

DEFF Research Database (Denmark)

Han, Li; Christensen, Dennis Valbjørn; Bhowmik, Arghya

2016-01-01

Scandium-doped zinc cadmium oxide (Sc-doped ZnCdO) is proposed as a new n-type oxide thermoelectric material. The material is sintered in air to maintain the oxygen stoichiometry and avoid instability issues. The successful alloying of CdO with ZnO at a molar ratio of 1 : 9 significantly reduced...... is a good candidate for improving the overall conversion efficiencies in oxide thermoelectric modules. Meanwhile, Sc-doped ZnCdO is robust in air at high temperatures, whereas other n-type materials, such as Al-doped ZnO, will experience rapid degradation of their electrical conductivity and ZT....

Ionic conductivity ageing investigation of 1Ce10ScSZ in different partial pressures of oxygen

DEFF Research Database (Denmark)

Omar, Shobit; Belda, Adriana; Escardino, Agustín

2011-01-01

The conductivity and its ageing behaviour has been determined for zirconia co-doped with 10 mol% of Sc2O3 and 1 mol% CeO2 in different partial pressures of oxygen at 600 °C. After 3000 h, samples kept in air, in a humidified mixture of H2/N2 and in humidified H2 exhibited loss in the ionic...

Combined embedding of N-doping and CaCO{sub 3} surface modification in the TiO{sub 2} photoelectrodes for dye-sensitized solar cells

Energy Technology Data Exchange (ETDEWEB)

Park, Su Kyung; Yun, Tae Kwan [Department of Chemistry, Keimyung University, Daegu 704-701 (Korea, Republic of); Bae, Jae Young, E-mail: jybae@kmu.ac.kr [Department of Chemistry, Keimyung University, Daegu 704-701 (Korea, Republic of); Won, Yong Sun, E-mail: yswon@pknu.ac.kr [Department of Chemical Engineering, Pukyong National University, Busan 608-739 (Korea, Republic of)

2013-11-15

A successive embedding of N-doping and CaCO{sub 3} surface modification was carried out in the TiO{sub 2} photoelectrodes for dye-sensitized solar cells (DSSCs). The combined effect was revealed with the great increase of the open-circuit voltage (V{sub oc}), short-circuit current (J{sub sc}), and photoelectric conversion efficiency (η) of the prepared cells; the efficiency (η) was improved from 5.42% of a commercial TiO{sub 2} photoelectrode to 7.47% of an unmodified N-doped electrode, and to 9.03% of a N-doped and CaCO{sub 3} surface modified electrode. An enhanced photoresponse in N-doped TiO{sub 2} nanoparticles generate more photo-excited electrons in adsorbed dye, as supported by measured UV–vis diffuse reflectance spectra and incident photon to current conversion efficiency (IPCE). A successive CaCO{sub 3} surface modification then form a barrier on the surface of N-doped TiO{sub 2} particles, suppressing charge recombination of photo-generated electrons from N-doped TiO{sub 2} to dye or electrolyte, and thus extending their life time in the electrode, as supported by electron impedance spectroscopy (EIS). Furthermore, the higher basicity of the CaCO{sub 3} modified TiO{sub 2} facilitates the dye adsorption, as supported by the direct measurement of the amount of adsorbed dye.

Facile synthesis of the Ti3+ self-doped TiO2-graphene nanosheet composites with enhanced photocatalysis.

Science.gov (United States)

Qiu, Bocheng; Zhou, Yi; Ma, Yunfei; Yang, Xiaolong; Sheng, Weiqin; Xing, Mingyang; Zhang, Jinlong

2015-02-26

This study developed a facile approach for preparing Ti(3+) self-doped TiO2-graphene photocatalyst by a one-step vacuum activation technology involved a relative lower temperature, which could be activated by the visible light owing to the synergistic effect among Ti(3+) doping, some new intersurface bonds generation and graphene oxide reduction. Compared with the traditional methods, the vacuum activation involves a low temperature and low-costing, which can achieve the reduction of GO, the self doping of Ti(3+) in TiO2 and the loading of TiO2 nanoparticles on GR surface at the same time. These resulting TiO2-graphene composites show the high photodegradation rate of MO, high hydrogen evolution activity and excellent IPCE in the visible light irradiation. The facile vacuum activation method can provide an effective and practical approach to improve the performance of TiO2-graphene and other metal oxides-graphene towards their practical photocatalytic applications.

Preparation and surface characteristics of Re3W matrix scandate cathode: An experimental and theoretical study

Science.gov (United States)

Lai, Chen; Wang, Jinshu; Zhou, Fan; Liu, Wei; Hu, Peng; Wang, Changhao; Wang, Ruzhi; Miao, Naihua

2018-05-01

The Scandia doped thermionic cathodes have received great attention owing to their high electron emission density in past two decades. Here, Scandia doped Re3W matrix scandate (RS) cathodes are fabricated by using Sc2O3 doped Re3W powders that prepared by spray drying method. The micromorphology, surface composition and chemical states of RS cathode are investigated with various modern technologies. It reveals that the reduction temperature of RS powders is dramatically increased by Sc2O3. On the surface of RS cathode, a certain amount of Sc2O3 nanoparticles and barium salt submicron particles are observed. According to the in situ Auger electron spectroscopy analysis, the concentration ratio of Ba:Sc:O is determined to be 2.9:1.1:2.7. The X-ray photoelectron spectroscopy data indicates that low oxidation state of Sc is clearly observed in scandate cathodes. The high atomic ratio of Ba on RS cathode surface is suggested due to the high adsorption of Re3W to Ba. Moreover, RS cathode shows better adsorption to Sc by comparison with conventional tungsten matrix scandate cathode. For RS cathode, the main depletion of Sc is suggested to -OSc desorbing from RS cathode surface. RS cathode is expected to be an impressive thermionic cathode with good emission properties and ion anti-bombarding insensitivity.

Sc-45 nuclear magnetic resonance analysis of precipitation in dilute Al-Sc alloys

NARCIS (Netherlands)

Celotto, S; Bastow, TJ

Nuclear magnetic resonance (NMR) with Sc-45 is used to determine the solid solubility of scandium in aluminium and to follow the precipitation of Al3Sc during the ageing of an Al-0.06 at.% Sc alloy via the two fully resolved peaks, corresponding to Sc in the solid solution Al matrix and to Sc in the

Development of natively textured surface hydrogenated Ga-doped ZnO-TCO thin films for solar cells via magnetron sputtering

International Nuclear Information System (INIS)

Wang, Fei; Chen, Xin-liang; Geng, Xin-hua; Zhang, De-kun; Wei, Chang-chun; Huang, Qian; Zhang, Xiao-dan; Zhao, Ying

2012-01-01

Highlights: ► Natively textured surface hydrogenated gallium-doped zinc oxide (HGZO) thin films have been deposited via magnetron sputtering on glass substrates. ► The directly deposited HGZO thin films present rough crater-type surface morphology. ► Typical HGZO thin film exhibits a high electron mobility of 41.3 cm 2 /V s and a relative low sheet resistance of ∼7.0 Ω. ► These HGZO thin films have high optical transmittances in the visible and near infrared region (∼380–1100 nm). ► A gradient H 2 growth method for fabricating HGZO thin films has been proposed in magnetron sputtering process. - Abstract: The main purposes are to obtain high quality transparent conductive oxide (TCO) based on zinc oxide (ZnO) thin films with high optical transparency in the visible and near infrared spectral range, high electrical conductivity and good light-scattering capability to enhance the path of the light inside the Si-based thin film solar cells. Natively textured surface hydrogenated gallium-doped ZnO (HGZO) thin films have been deposited via pulsed direct current (DC) magnetron sputtering on glass substrates at a substrate temperature of 553 K. These natively textured HGZO thin films exhibit high optical transmittance (over 80%) in the visible and near infrared region (λ = 380–1100 nm) and excellent electrical properties. The optimized HGZO thin film with crater-type textured surface obtained at the hydrogen flow rate of ∼2.0 sccm exhibits a high electron mobility of 41.3 cm 2 /V s and a relatively low sheet resistance of ∼7.0 Ω. The influences of hydrogen flow rates on the surface morphology, electrical and optical properties of HGZO thin films were investigated in detail. In addition, we put forward a method of gradient H 2 growth technique for fabricating HGZO thin films so as to obtain rough surface structure with good light-scattering capability and high electrical conductivity. “Crater-like” surface feature size and optical transmittance

A close correlation between induced ferromagnetism and oxygen deficiency in Fe doped In2O3

International Nuclear Information System (INIS)

Singhal, R.K.; Samariya, A.; Kumar, Sudhish; Sharma, S.C.; Xing, Y.T.; Deshpande, U.P.; Shripathi, T.; Saitovitch, E.

2010-01-01

We report on the reversible manipulation of room temperature ferromagnetism in Fe (5%) doped In 2 O 3 polycrystalline magnetic semiconductor. The X-ray diffraction and photoemission measurements confirm that the Fe ions are well incorporated into the lattice, substituting the In 3+ ions. The magnetization measurements show that the host In 2 O 3 has a diamagnetic ground state, while it shows weak ferromagnetism at 300 K upon Fe doping. The as-prepared sample was then sequentially annealed in hydrogen, air, vacuum and finally in air. The ferromagnetic signal shoots up by hydrogenation as well as vacuum annealing and bounces back upon re-annealing the samples in air. The sequence of ferromagnetism shows a close inter-relationship with the behavior of oxygen vacancies (V o ). The Fe ions tend to a transform from 3+ to 2+ state during the giant ferromagnetic induction, as revealed by photoemission spectroscopy. A careful characterization of the structure, purity, magnetic, and transport properties confirms that the ferromagnetism is due to neither impurities nor clusters but directly related to the oxygen vacancies. The ferromagnetism can be reversibly controlled by these vacancies while a parallel variation of carrier concentration, as revealed by resistance measurements, appears to be a side effect of the oxygen vacancy variation.

Effects of palladium on the optical and hydrogen sensing characteristics of Pd-doped ZnO nanoparticles

Directory of Open Access Journals (Sweden)

Anh-Thu Thi Do

2014-08-01

Full Text Available The effect of palladium doping of zinc oxide nanoparticles on the photoluminescence (PL properties and hydrogen sensing characteristics of gas sensors is investigated. The PL intensity shows that the carrier dynamics coincides with the buildup of the Pd-related green emission. The comparison between the deep level emission and the gas sensing response characteristics allows us to suggest that the dissociation of hydrogen takes place at PdZn-vacancies ([Pd 2+(4d9]. The design of this sensor allows for a continuous monitoring in the range of 0–100% LEL H2 concentration with high sensitivity and selectivity.

Evolution of Spin fluctuations in CaFe2As2 with Co-doping.

Science.gov (United States)

Sapkota, A.; Das, P.; Böhmer, A. E.; Abernathy, D. L.; Canfield, P. C.; Kreyssig, A.; McQueeney, R. J.; Goldman, A. I.

Spin fluctuations are an essential ingredient for superconductivity in Fe-based supercondcutors. In Co-doped BaFe2As2, the system goes from the antiferromagnetic (AFM) state to the superconducting (SC) state with Co doping, and the spin fluctuations also evolve from well-defined spin waves with spin gap in the AFM regime to gapless overdamped or diffused fluctuations in the SC regime. CaFe2As2 has a stronger magneto-elastic coupling than BaFe2As2 and no co-existence of SC and AFM region as observed in BaFe2As2 with Co doping. Here, we will discuss the evolution of spin fluctuations in CaFe2As2 with Co doping. Work at the Ames Laboratory was supported by US DOE, Basic Energy Sciences, Division of Material Sciences and Engineering, under contract No. DE-AC02-07CH11358. This research used resources of SNS, a DOE office of science user facility operated by ORNL.

Superionic Conductivity of Sm3+, Pr3+, and Nd3+ Triple-Doped Ceria through Bulk and Surface Two-Step Doping Approach.

Science.gov (United States)

Liu, Yanyan; Fan, Liangdong; Cai, Yixiao; Zhang, Wei; Wang, Baoyuan; Zhu, Bin

2017-07-19

Sufficiently high oxygen ion conductivity of electrolyte is critical for good performance of low-temperature solid oxide fuel cells (LT-SOFCs). Notably, material conductivity, reliability, and manufacturing cost are the major barriers hindering LT-SOFC commercialization. Generally, surface properties control the physical and chemical functionalities of materials. Hereby, we report a Sm 3+ , Pr 3+ , and Nd 3+ triple-doped ceria, exhibiting the highest ionic conductivity among reported doped-ceria oxides, 0.125 S cm -1 at 600 °C. It was designed using a two-step wet-chemical coprecipitation method to realize a desired doping for Sm 3+ at the bulk and Pr 3+ /Nd 3+ at surface domains (abbreviated as PNSDC). The redox couple Pr 3+ /Pr 4+ contributes to the extraordinary ionic conductivity. Moreover, the mechanism for ionic conductivity enhancement is demonstrated. The above findings reveal that a joint bulk and surface doping methodology for ceria is a feasible approach to develop new oxide-ion conductors with high impacts on advanced LT-SOFCs.

Determination of 46Sc in water

International Nuclear Information System (INIS)

Huo Bijun; Ji Zhaogang; Wang Juying

1985-01-01

Analytical procedures for the determination of 46 Sc in water is presented. 46 Sc in water is concentrated with Fe(OH) 3 ; Then 46 Sc is extracted with TBP and purified by precipitating it with Amygdalic Acid. Finally the precipitate is ignited into Sc 2 O 3 under 800 deg C and β-activity is counted. In this method chemical reeovery for Sc was (90.8 +- 2.8)% and radiochemical recovery for 46 Sc was (89.8 +- 3.8)%. Purification factors for some of the relevant Radionuclides ranged from 10 3 to 10 5

Effect of sintering condition on the grain growth of Cr{sub 2}O{sub 3} doped UO{sub 2} pellets

Energy Technology Data Exchange (ETDEWEB)

Oh, Jang Soo; Kim, Keon Sik; Kim, Dong Joo; Kim, Jong Hun; Yang, Jae Ho [KAERI, Daejeon (Korea, Republic of)

2016-05-15

In this paper, Cr{sub 2}O{sub 3} doped UO{sub 2} pellets were fabricated by two-step sintering process. The grain growth of pellet is related to dwell time in a hydrogen atmosphere during sintering process. A large grain pellet can minimize fission gas release and deform easily at an elevated temperature. So, the recent development of nuclear fuel pellet materials is mainly focused on the large grain pellets. The various methods of fabrication processes for large grain UO{sub 2} pellets have been investigated extensively. Those parameters include the additives, sintering temperature, sintering time, sintering atmosphere, and so on. Cr-doped UO{sub 2} pellet is one of the promising candidates for PCI remedy. It was shown that the grain size and softness of UO{sub 2} pellets could be enhanced by doping Cr or Cr compound in UO{sub 2}. Various in-pile test results revealed that the PCI properties were enhanced considerably [4]. In the sintering process of Cr-doped UO{sub 2} pellet, it was known that tight adjusting of sintering atmosphere is most important to achieve large grain pellet. The relevant research revealed that the doped Cr{sub 2}O{sub 3} became liquid phase in optimized oxygen potential and that liquid phase promoted the grain growth. Recently, KAERI has shown that grain size of Cr-doped UO{sub 2} pellet could be more enlarged by adjusting process parameters. In this paper, we introduced a sintering process which can form a liquid phase for a large grain growth in Cr{sub 2}O{sub 3} doped UO{sub 2} pellet. The study on the effect of dwell time in H{sub 2} atmosphere during sintering process on the grain structure of sintered pellet is also a part of this work. In order to obtain large grain in pellet, it is important to increase amount of Cr that can form a liquid phase for grain growth by increasing dwell time in a hydrogen atmosphere during sintering process.

Facile fabrication of Si-doped TiO2 nanotubes photoanode for enhanced photoelectrochemical hydrogen generation

Science.gov (United States)

Dong, Zhenbiao; Ding, Dongyan; Li, Ting; Ning, Congqin

2018-04-01

Photoelectrochemical (PEC) water splitting based doping modified one dimensional (1D) titanium dioxide (TiO2) nanostructures provide an efficient method for hydrogen generation. Here we first successfully fabricated 1D Si-doped TiO2 (Ti-Si-O) nanotube arrays through anodizing Ti-Si alloys with different Si amount, and reported the PEC properties for water splitting. The Ti-Si-O nanotube arrays fabricated on Ti-5 wt.% Si alloy and annealed at 600 °C possess higher PEC activity, yielding a higher photocurrent density of 0.83 mA/cm2 at 0 V vs. Ag/AgCl. The maximum photoconversion efficiency was 0.54%, which was 2.7 times the photoconversion efficiency of undoped TiO2.

Adsorption-controlled growth of La-doped BaSnO3 by molecular-beam epitaxy

Directory of Open Access Journals (Sweden)

Hanjong Paik

2017-11-01

Full Text Available Epitaxial La-doped BaSnO3 films were grown in an adsorption-controlled regime by molecular-beam epitaxy, where the excess volatile SnOx desorbs from the film surface. A film grown on a (001 DyScO3 substrate exhibited a mobility of 183 cm2 V−1 s−1 at room temperature and 400 cm2 V−1 s−1 at 10 K despite the high concentration (1.2 × 1011 cm−2 of threading dislocations present. In comparison to other reports, we observe a much lower concentration of (BaO2 Ruddlesden-Popper crystallographic shear faults. This suggests that in addition to threading dislocations, other defects—possibly (BaO2 crystallographic shear defects or point defects—significantly reduce the electron mobility.

Tuning hydrogen storage in lithium-functionalized BC2N sheets by doping with boron and carbon.

Science.gov (United States)

Qiu, Nian-xiang; Zhang, Cheng-hua; Xue, Ying

2014-10-06

First-principles calculations are used to explore the strong binding of lithium to boron- and carbon-doped BC2N monolayers (BC2NBC and BC2NCN, respectively) without the formation of lithium clusters. In comparison to BC2N and BC2NCB, lithium-decorated BC2NBC and BC2NCN systems possess stronger s-p and p-p hybridization and, hence, the binding energy is higher. Lithium becomes partially positively charged by donating electron density to the more electronegative atoms of the sheet. Attractive van der Waals interactions are responsible for binding hydrogen molecules around the lithium atoms. Each lithium atom can adsorb three hydrogen molecules on both sides of the sheet, with an average hydrogen binding energy of approximately 0.2 eV, which is in the range required for practical applications. The BC2NBC-Li and BC2NCN-Li complexes can serve as high-capacity hydrogen-storage media with gravimetric hydrogen capacities of 9.88 and 9.94 wt %, respectively. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Phosphoric acid doped polybenzimidazole membranes: Physiochemical characterization and fuel cell applications [PEM fuel cells

DEFF Research Database (Denmark)

Qingfeng, Li; Hjuler, Hans Aage; Bjerrum, Niels

2001-01-01

A polymer electrolyte membrane fuel cell operational at temperatures around 150-200 degrees C is desirable for fast electrode kinetics and high tolerance to fuel impurities. For this purpose polybenzimidazole (PBI) membranes have been prepared and H/sub 3/PO/sub 4/-doped in a doping range from 300...... doping level. At 160 degrees C a conductivity as high as 0.13 S cm/sup -1/ is obtained for membranes of high doping levels. Mechanical strength measurements show, however, that a high acid doping level results in poor mechanical properties. At operational temperatures up to 190 degrees C, fuel cells...... based on this polymer membrane have been tested with both hydrogen and hydrogen containing carbon monoxide....

Enhanced Energy-Storage Density and High Efficiency of Lead-Free CaTiO3-BiScO3 Linear Dielectric Ceramics.

Science.gov (United States)

Luo, Bingcheng; Wang, Xiaohui; Tian, Enke; Song, Hongzhou; Wang, Hongxian; Li, Longtu

2017-06-14

A novel lead-free (1 - x)CaTiO 3 -xBiScO 3 linear dielectric ceramic with enhanced energy-storage density was fabricated. With the composition of BiScO 3 increasing, the dielectric constant of (1 - x)CaTiO 3 -xBiScO 3 ceramics first increased and then decreased after the composition x > 0.1, while the dielectric loss decreased first and increased. For the composition x = 0.1, the polarization was increased into 12.36 μC/cm 2 , 4.6 times higher than that of the pure CaTiO 3 . The energy density of 0.9CaTiO 3 -0.1BiScO 3 ceramic was 1.55 J/cm 3 with the energy-storage efficiency of 90.4% at the breakdown strength of 270 kV/cm, and the power density was 1.79 MW/cm 3 . Comparison with other lead-free dielectric ceramics confirmed the superior potential of CaTiO 3 -BiScO 3 ceramics for the design of ceramics capacitors for energy-storage applications. First-principles calculations revealed that Sc subsitution of Ti-site induced the atomic displacement of Ti ions in the whole crystal lattice, and lattice expansion was caused by variation of the bond angles and lenghths. Strong hybridization between O 2p and Ti 3d was observed in both valence band and conduction band; the hybridization between O 2p and Sc 3d at high conduction band was found to enlarge the band gap, and the static dielectric tensors were increased, which was the essential for the enhancement of polarization and dielectric properties.

AlScN thin film based surface acoustic wave devices with enhanced microfluidic performance

International Nuclear Information System (INIS)

Wang, W B; Xuan, W P; Chen, J K; Wang, X Z; Luo, J K; Fu, Y Q; Chen, J J; Duan, P F; Mayrhofer, P; Bittner, A; Schmid, U

2016-01-01

This paper reports the characterization of scandium aluminum nitride (Al 1−xS c xN , x   =  27%) films and discusses surface acoustic wave (SAW) devices based on them. Both AlScN and AlN films were deposited on silicon by sputtering and possessed columnar microstructures with (0 0 0 2) crystal orientation. The AlScN/Si SAW devices showed improved electromechanical coupling coefficients ( K 2 , ∼2%) compared with pure AlN films (<0.5%). The performance of the two types of devices was also investigated and compared, using acoustofluidics as an example. The AlScN/Si SAW devices achieved much lower threshold powers for the acoustic streaming and pumping of liquid droplets, and the acoustic streaming and pumping velocities were 2  ×  and 3  ×  those of the AlN/Si SAW devices, respectively. Mechanical characterization showed that the Young’s modulus and hardness of the AlN film decreased significantly when Sc was doped, and this was responsible for the decreased acoustic velocity and resonant frequency, and the increased temperature coefficient of frequency, of the AlScN SAW devices. (paper)

Hydrogen incorporation in high hole density GaN:Mg

Science.gov (United States)

Zvanut, M. E.; Uprety, Y.; Dashdorj, J.; Moseley, M.; Doolittle, W. Alan

2011-03-01

We investigate hydrogen passivation in heavily doped p-type GaN using electron paramagnetic resonance (EPR) spectroscopy. Samples include both conventionally grown GaN (1019 cm-3 Mg, 1017 cm-3 holes) and films grown by metal modulation epitaxy (MME), which yielded higher Mg (1- 4 x 1020 cm-3) and hole (1- 40 x 1018 cm-3) densities than found in conventionally grown GaN. The Mg acceptor signal is monitored throughout 30 minute annealing steps in N2 :H2 (92%:7%)) and subsequently pure N2 . N2 :H2 heat treatments of the lower hole density films begin to reduce the Mg EPR intensity at 750 o C, but quench the signal in high hole density films at 600 o C. Revival of the signal by subsequent N2 annealing occurs at 800 o C for the low hole density material and 600 o C in MME GaN. The present work highlights chemical differences between heavily Mg doped and lower doped films; however, it is unclear whether the difference is due to changes in hydrogen-Mg complex formation or hydrogen diffusion. The work at UAB is supported by the NSF.

Hydrostatic pressing effect on some properties of Al2O3 and Sc2O3 base ceramics

International Nuclear Information System (INIS)

Artemova, K.K.; Rudenko, L.A.; Maslova, G.Ya.; Levkovich, N.A.; Orlova, L.A.

1981-01-01

Found is the effect of hydrostatic pressing pressure on some physico-mechanical properties of the ceramic on the Al 2 O 3 and Se 2 O 3 base. Mathematical models, describing dependences of the strength of materials made of Al 2 O 3 and Sc 2 O 3 on sintering conditions and on hydrostatic pressing pressure, are plotted. Production regimes on the Al 2 O 3 and Sc 2 O 3 base ceramics with improved properties are optimized [ru

Magnetocaloric effect in La(FexSi1-x)13 doped with hydrogen and under external pressure

International Nuclear Information System (INIS)

Medeiros, L.G. de; Oliveira, N.A. de

2006-01-01

In this paper, we calculate the magnetocaloric effect in the compounds La(Fe x Si 1-x ) 13 doped with hydrogen and subjected to external pressure. We use a microscopical model where the Coulomb interaction between itinerant electrons is treated in the mean field approach. The effect of hydrogen atoms is considered as a chemical pressure. We also include phenomenologically the magnetoelastic coupling via the renormalization of the electron dispersion relation and the Debye temperature. The calculated isothermal entropy changes upon magnetic field variations for the compound La(Fe 0.88 Si 0.12 ) 13 H y are in good agreement with the available experimental data

Tunable and selective hydrogenation of furfural to furfuryl alcohol and cyclopentanone over Pt supported on biomass-derived porous heteroatom doped carbon.

Science.gov (United States)

Liu, Xiuyun; Zhang, Bo; Fei, Benhua; Chen, Xiufang; Zhang, Junyi; Mu, Xindong

2017-09-21

The search for and exploitation of efficient catalytic systems for selective conversion of furfural into various high value-added chemicals remains a huge challenge for green synthesis in the chemical industry. Here, novel Pt nanoparticles supported on bamboo shoot-derived porous heteroatom doped carbon materials were designed as highly active catalysts for controlled hydrogenation of furfural in aqueous media. The porous heteroatom doped carbon supported Pt catalysts were endowed with a large surface area with a hierarchical porous structure, a high content of nitrogen and oxygen functionalities, a high dispersion of the Pt nanoparticles, good water dispersibility and reaction stability. Benefiting from these features, the novel Pt catalysts displayed a high activity and controlled tunable selectivity for furfural hydrogenation to produce furfuryl alcohol and cyclopentanone in water. The product selectivity could be easily modulated by controlling the carbonization temperature of the porous heteroatom doped carbon support and the reaction conditions (temperature and H 2 pressure). Under mild conditions (100 °C, 1 MPa H 2 ), furfuryl alcohol was obtained in water with complete conversion of the furfural and an impressive furfuryl alcohol selectivity of >99% in the presence of Pt/NC-BS-500. A higher reaction temperature, in water, favored rearrangement of the furfural (FFA) with Pt/NC-BS-800 as the catalyst, which resulted in a high cyclopentanone yield of >76% at 150 °C and 3 MPa H 2 . The surface properties and pore structure of the heteroatom doped carbon support, adjusted using the carbonization temperature, might determine the interactions between the Pt nanoparticles, carbon support and catalytic reactants in water, which in turn could have led to a good selectivity control. The effect of different reaction temperatures and reaction times on the product selectivity was also explored. Combined with exploration of the distribution of the reaction products, a

Boron doping compensation of hydrogenated amorphous and polymorphous germanium thin films for infrared detection applications

Energy Technology Data Exchange (ETDEWEB)

Moreno, M., E-mail: mmoreno@inaoep.mx [National Institute of Astrophysics, Optics and Electronics, INAOE, P.O. Box 51 and 216, Puebla, Z. P. 72840 Puebla (Mexico); Delgadillo, N. [Universidad Autónoma de Tlaxcala, Av. Universidad No. 1, Z. P. 90006 Tlaxcala (Mexico); Torres, A. [National Institute of Astrophysics, Optics and Electronics, INAOE, P.O. Box 51 and 216, Puebla, Z. P. 72840 Puebla (Mexico); Ambrosio, R. [Technology and Engineering Institute, Ciudad Juarez University UACJ, Av. Del Charro 450N, Z. P. 32310 Chihuahua (Mexico); Rosales, P.; Kosarev, A.; Reyes-Betanzo, C.; Hidalga-Wade, J. de la; Zuniga, C.; Calleja, W. [National Institute of Astrophysics, Optics and Electronics, INAOE, P.O. Box 51 and 216, Puebla, Z. P. 72840 Puebla (Mexico)

2013-12-02

In this work we have studied boron doping of hydrogenated amorphous germanium a-Ge:H and polymorphous germanium (pm-Ge:H) in low regimes, in order to compensate the material from n-type (due to oxygen contamination that commonly occurs during plasma deposition) to intrinsic, and in this manner improve the properties that are important for infrared (IR) detection, as activation energy (E{sub a}) and temperature coefficient of resistance (TCR). Electrical, structural and optical characterization was performed on the films produced. Measurements of the temperature dependence of conductivity, room temperature conductivity (σ{sub RT}), E{sub a} and current–voltage characteristics under IR radiation were performed in the compensated a-Ge:H and pm-Ge:H films. Our results demonstrate that, effectively, the values of E{sub a}, TCR and IR detection are improved on the a-Ge:H/pm-Ge:H films, using boron doping in low regimes, which results of interest for infrared detectors. - Highlights: • We reported boron doping compensation of amorphous and polymorphous germanium. • The films were deposited by plasma enhanced chemical vapor deposition. • The aim is to use the films as thermo-sensing elements in un-cooled microbolometers. • Those films have advantages over boron doped a-Si:H used in commercial detectors.

Boron doping compensation of hydrogenated amorphous and polymorphous germanium thin films for infrared detection applications

International Nuclear Information System (INIS)

Moreno, M.; Delgadillo, N.; Torres, A.; Ambrosio, R.; Rosales, P.; Kosarev, A.; Reyes-Betanzo, C.; Hidalga-Wade, J. de la; Zuniga, C.; Calleja, W.

2013-01-01

In this work we have studied boron doping of hydrogenated amorphous germanium a-Ge:H and polymorphous germanium (pm-Ge:H) in low regimes, in order to compensate the material from n-type (due to oxygen contamination that commonly occurs during plasma deposition) to intrinsic, and in this manner improve the properties that are important for infrared (IR) detection, as activation energy (E a ) and temperature coefficient of resistance (TCR). Electrical, structural and optical characterization was performed on the films produced. Measurements of the temperature dependence of conductivity, room temperature conductivity (σ RT ), E a and current–voltage characteristics under IR radiation were performed in the compensated a-Ge:H and pm-Ge:H films. Our results demonstrate that, effectively, the values of E a , TCR and IR detection are improved on the a-Ge:H/pm-Ge:H films, using boron doping in low regimes, which results of interest for infrared detectors. - Highlights: • We reported boron doping compensation of amorphous and polymorphous germanium. • The films were deposited by plasma enhanced chemical vapor deposition. • The aim is to use the films as thermo-sensing elements in un-cooled microbolometers. • Those films have advantages over boron doped a-Si:H used in commercial detectors

Vertically aligned nitrogen doped (Sn,Nb)O_2 nanotubes – Robust photoanodes for hydrogen generation by photoelectrochemical water splitting

International Nuclear Information System (INIS)

Patel, Prasad Prakash; Hanumantha, Prashanth Jampani; Velikokhatnyi, Oleg I.; Datta, Moni Kanchan; Gattu, Bharat; Poston, James A.; Manivannan, Ayyakkannu; Kumta, Prashant N.

2016-01-01

Graphical abstract: - Highlights: • Nb and N co-doping provides excellent optoelectronic properties for SnO_2 NTs. • The optoelectronic properties of doped SnO_2 are studied by first principles study. • (Sn_0_._9_5Nb_0_._0_5)O_2:N-600 NTs exhibits superior ABPE (4.1%) to date. • Excellent photoelectrochemical stability of (Sn_0_._9_5Nb_0_._0_5)O_2:N-600 NTs. - Abstract: Hydrogen generation from photoelectrochemical (PEC) water splitting is on the forefront of clean energy generation landscape. The efficiency of PEC system is dependent on the engineering of semiconductors with tailored narrow band gap coupled with superior photoelectrochemical activity and desired stability vital for the commercialization of PEC water splitting cells. We report herein the study of vertically aligned Nb and N doped SnO_2 nanotubes (NTs), i.e., (Sn_0_._9_5Nb_0_._0_5)O_2:N NTs for PEC water splitting. (Sn_0_._9_5Nb_0_._0_5)O_2 NTs was selected for co-doping with nitrogen by systematic analysis of applied bias photon-to-current efficiency of various Nb doped SnO_2 (x = 0–0.1) compositions. Consequently, excellent photoelectrochemical stability and the highest efficiency of 4.1% is obtained for (Sn_0_._9_5Nb_0_._0_5)O_2:N-600 NTs never observed for other known TiO_2, ZnO, and Fe_2O_3 systems to date. Additionally, theoretical first principles study provides understanding of Nb and N co-doping on the electronic structure and band gap of SnO_2 semiconductor, further corroborating results of the experimental study.

Solid-state reaction kinetics of neodymium doped magnesium hydrogen phosphate system

Science.gov (United States)

Gupta, Rashmi; Slathia, Goldy; Bamzai, K. K.

2018-05-01

Neodymium doped magnesium hydrogen phosphate (NdMHP) crystals were grown by using gel encapsulation technique. Structural characterization of the grown crystals has been carried out by single crystal X-ray diffraction (XRD) and it revealed that NdMHP crystals crystallize in orthorhombic crystal system with space group Pbca. Kinetics of the decomposition of the grown crystals has been studied by non-isothermal analysis. The estimation of decomposition temperatures and weight loss has been made from the thermogravimetric/differential thermo analytical (TG/DTA) in conjuncture with DSC studies. The various steps involved in the thermal decomposition of the material have been analysed using Horowitz-Metzger, Coats-Redfern and Piloyan-Novikova equations for evaluating various kinetic parameters.

Reduction in Recombination Current Density in Boron Doped Silicon Using Atomic Hydrogen

Science.gov (United States)

Young, Matthew Garett

The solar industry has grown immensely in recent years and has reached a point where solar energy has now become inexpensive enough that it is starting to emerge as a mainstream electrical generation source. However, recent economic analysis has suggested that for solar to become a truly wide spread source of electricity, the costs still need to plummet by a factor of 8x. This demands new and innovative concepts to help lower such cost. In pursuit of this goal, this dissertation examines the use of atomic hydrogen to lessen the recombination current density in the boron doped region of n-type silicon solar cells. This required the development of a boron diffusion process that maintained the bulk lifetime of n-type silicon such that the recombination current density could be extracted by photoconductance spectroscopy. It is demonstrated that by hydrogenating boron diffusions, the majority carrier concentration can be controlled. By using symmetrically diffused test structures with quinhydrone-methanol surface passivation the recombination current density of a hydrogenated boron profile is shown to be less than that of a standard boron profile, by as much as 30%. This is then applied to a modified industrial silicon solar cell process to demonstrate an efficiency enhancement of 0.4%.

Effects of Al2O3 and/or CaO on properties of yttria stabilized zirconia electrolyte doped with multi-elements

International Nuclear Information System (INIS)

Lv Zhengang; Guo Ruisong; Yao Pei; Dai Fengying

2007-01-01

Yttria stabilized zirconia (YSZ) has a high oxide ion conductivity at high temperatures. Some rare earth elements (e.g., Yb, Sc, Dy) with similar cation radii to Zr 4+ can dissolve into ZrO 2 , increasing its vacancy concentration and crystal lattice distortion, and therefore enhancing its conductivity and lowering the activation energy. It is expected this material could be used as intermediate temperature electrolyte. In the present work, YSZ electrolyte materials doped by multi-elements (Sc 2 O 3 or Dy 2 O 3 and Yb 2 O 3 ) were prepared by high temperature solid-state method. The high temperature conductivity was improved obviously, reaching 0.18 S/cm at 1000 deg. C, but the density and mechanical properties of sintered materials were not sufficiently high. It is found that sinterability and mechanical properties could be improved by inclusion of a small amount of Al 2 O 3 and/or CaO into the multi-elements doped YSZ materials and our results proved it. The results showed density and bending strength of sintered bodies were enhanced by Al 2 O 3 addition by 4.6% and 30%, respectively, while the conductivity did not degrade remarkably. But the degradation in bending strength and conductivity resulting from the CaO addition happened due to the second phase formed at the grain boundary. XRD patterns showed that all samples had cubic fluorite structure and crystalline lattice parameter was increased. SEM photographs obviously revealed the grain growth for the samples with CaO inclusion

Hydrogen adsorption in new carbon materials

International Nuclear Information System (INIS)

Zubizarreta, L.; Arenillas, A.; Rubiera, F.; Pis, J.J.

2006-01-01

Hydrogen physi-sorption on porous carbon materials is one among the different technologies which could be used for hydrogen storage. In addition hydrogen spillover on a carbon supports can enhance the hydrogen adsorption capacities obtained by physi-sorption. In this study two different carbon supports were synthesised: carbon gels and carbon microspheres. Carbon microspheres were doped with Ni(NO 3 ) 2 to study the hydrogen spillover on carbon support. The texture of the materials was characterised by CO 2 adsorption at 0 C and their hydrogen storage capacity was evaluated at -196 and 10 C with a Micromeritics Tristar 3000, and at room temperature with a high pressure gravimetric analyser. (authors)

Novel 2D or 3D alkaline-earth metal sulfonate-phosphonates based on [O 3S-C 2H 4-PO 3H] 2- ligand

Science.gov (United States)

Du, Zi-Yi; Wen, He-Rui; Xie, Yong-Rong

2008-11-01

Three novel alkaline-earth metal sulfonate-phosphonates based on [O 3S-C 2H 4-PO 3H] 2- ligand, namely, [Ca(O 3SC 2H 4PO 3H)(H 2O) 2] ( 1), [Sr(O 3SC 2H 4PO 3H)] ( 2) and [Ba 2(O 3SC 2H 4PO 3H) 2] ( 3), have been synthesized by hydrothermal reactions. They represent the first structurally characterized alkaline-earth metal complexes of phosphonic acid attached with a sulfonate group. The structure of compound 1 features a 2D layer based on 1D chains of [Ca 2(PO 3) 2] bridged by -CH 2-CH 2-SO 3- groups. Compounds 2 and 3 show pillar-layer architecture based on two different inorganic layers linked by -CH 2-CH 2- groups. The inorganic layer in compound 2 features a 1D chain of edge-sharing SrO 8 polyhedra whereas that in compound 3 features an edge-sharing Ba 2O 14 di-polyhedral unit which is further corner-shared with four neighboring ones. The [O 3S-C 2H 4-PO 3H] 2- ligand shows diverse coordination modes in the three alkaline-earth metal sulfonate-phosphonates.

Enrichment of Sc{sub 2}O{sub 3} and TiO{sub 2} from bauxite ore residues

Energy Technology Data Exchange (ETDEWEB)

Deng, Bona; Li, Guanghui, E-mail: liguangh@csu.edu.cn; Luo, Jun; Ye, Qing; Liu, Mingxia; Peng, Zhiwei; Jiang, Tao

2017-06-05

Highlights: • Sc{sub 2}O{sub 3} and TiO{sub 2} from bauxite ore residue were successfully enriched. • H{sub 3}PO{sub 4} and NaOH were efficient for enriching Sc{sub 2}O{sub 3} and TiO{sub 2} by removing SiO{sub 2}, Al{sub 2}O{sub 3}, and partial Fe{sub 2}O{sub 3} and CaO. • Enriching mechanism of Sc{sub 2}O{sub 3} and TiO{sub 2} was explicitly explained. - Abstract: As a major byproduct generated in the alumina industry, bauxite ore residue is an important reserve of scandium and titanium. In this study, the feasibility and mechanism of enriching Sc{sub 2}O{sub 3} and TiO{sub 2} from a non-magnetic material, which was obtained from carbothermal reductive roasting and magnetic separation of bauxite ore residue, were investigated based on a two-step (acidic and alkali) leaching process. It was revealed that approximately 78% SiO{sub 2} and 30–40% of CaO, FeO and Al{sub 2}O{sub 3} were removed from a non-magnetic material with 0.0134 wt.% Sc{sub 2}O{sub 3} and 7.64 wt.% TiO{sub 2} by phosphoric acidic leaching, while about 95% Al{sub 2}O{sub 3} and P{sub 2}O{sub 5} were further leached by subsequent sodium hydroxide leaching of the upper-stream leach residue. A Sc{sub 2}O{sub 3}-, TiO{sub 2}- rich material containing 0.044 wt.% Sc{sub 2}O{sub 3} and 25.5 wt.% TiO{sub 2} was obtained, the recovery and the enrichment factor of Sc{sub 2}O{sub 3} and TiO{sub 2} were about 85% and 5, respectively. The enrichment of Sc{sub 2}O{sub 3} was attributed to higher pH (>3.3) of phosphoric acid solution than its dissolution pH{sup 0}, and the enrichment of TiO{sub 2} was mainly associated with the insoluble perovskite (CaTiO{sub 3}) in the acidic solution at ambient temperature. As Sc{sub 2}O{sub 3} and TiO{sub 2} cannot be dissolved in the alkali solution, they were further enriched in the leach residue.

Negative thermal expansion in Sc2(WO4)3

International Nuclear Information System (INIS)

Evans, J.S.O.; Mary, T.A.; Sleight, A.W.

1998-01-01

Sc 2 (WO 4 ) 3 has been found to show the highly unusual property of negative thermal expansion over a temperature range of 10 to 1,073 K. Powder neutron diffraction data from 10 to 450 K shows an essentially linear decrease in cell volume as a function of temperature. The intrinsic linear coefficient of thermal expansion from this data is -2.2 x 10 -6 K -1 . The linear coefficient of thermal expansion measured on a ceramic bar of Sc 2 (WO 4 ) 3 can be as negative as -11 x 10 -6 K -1 due to microstructure changes as a function of temperature. Rietveld refinement as a function of temperature suggests that the intrinsic negative thermal expansion can be related to transverse vibrations of bridging oxygen atoms in the structure. The anharmonic nature of these vibrations leads to a coupled tilting of the quasi-rigid framework polyhedra. This tilting in turn causes the structure to become more dense with increasing temperature

Magnetic moment of {sup 48}Sc

Energy Technology Data Exchange (ETDEWEB)

Ohtsubo, T., E-mail: tohtsubo@np.gs.niigata-u.ac.jp; Kawamura, Y.; Ohya, S. [Niigata University, Department of Physics (Japan); Izumikawa, T. [Niigata University, Radioisotope Center (Japan); Nishimura, K. [Toyama University, Faculty of Engineering (Japan); Muto, S. [Neutron Science Laboratory, KEK (Japan); Shinozuka, T. [Tohoku University, Cyclotron and Radioisotope Center (Japan)

2007-11-15

Nuclear magnetic resonances were measured for {sup 48}Sc and {sup 44m}Sc oriented at 8 mK in an Fe host metal. The magnetic hyperfine splitting frequencies at an external magnetic field of 0.2 T were determined to be 63.22(11) MHz and 64.81(1) MHz for {sup 48}Sc and {sup 44m}Sc, respectively. With the known magnetic moment of {mu}({sup 44m}Sc)=+3.88 (1) {mu}{sub N}, the magnetic moment of {sup 48}Sc is deduced as {mu}({sup 44}Sc)=+3.785(12) {mu}{sub N}. The measured magnetic moment of {sup 48}Sc is discussed in terms of the shell model using the effective interactions.

Extended defects in epitaxial Sc2O3 films grown on (111) Si

International Nuclear Information System (INIS)

Klenov, Dmitri O.; Edge, Lisa F.; Schlom, Darrell G.; Stemmer, Susanne

2005-01-01

Epitaxial Sc 2 O 3 films with the cubic bixbyite structure were grown on (111) Si by reactive molecular beam epitaxy. High-resolution transmission electron microscopy (HRTEM) revealed an abrupt, reaction-layer free interface between Sc 2 O 3 and Si. The ∼10% lattice mismatch between Si and Sc 2 O 3 was relieved by the formation of a hexagonal misfit dislocation network with Burgers vectors of 1/2 Si and line directions parallel to Si . A high density of planar defects and threading dislocations was observed. Analysis of lattice shifts across the planar defects in HRTEM showed that these faults were likely antiphase boundaries (APBs). ABPs form when film islands coalesce during growth because films nucleate with no unique arrangement of the ordered oxygen vacancies in the bixbyite structure relative to the Si lattice

Crystal structure and magnetic properties of the solid-solution phase Ca3Co2-v Sc v O6

International Nuclear Information System (INIS)

Hervoches, Charles H.; Fredenborg, Vivian Miksch; Kjekshus, Arne; Fjellvag, Helmer; Hauback, Bjorn C.

2007-01-01

The two crystallographically non-equivalent Co atoms of the quasi-one-dimensional crystal structure of Ca 3 Co 2 O 6 form chains with alternating, face-sharing polyhedra of Co2O 6 trigonal prisms and Co1O 6 octahedra. This compound forms a substitutional solid-solution phase with Sc, in which the Sc atoms enter the Co2 sublattice exclusively. The homogeneity range of Ca 3 Co 2- v Sc v O 6 (more specifically Ca 3 Co1Co2 1- v Sc v O 6 ) extends up to v∼0.55. The crystal structure belongs to space group R3-barc with lattice parameters (in hexagonal setting): 9.0846(3)≤a≤9.1300(2) A and 10.3885(4)≤c≤10.4677(4) A. The magnetic moment decreases rapidly with increasing amount of the non-magnetic Sc solute in the lattice. - Graphical abstract: The quasi-one-dimensional Ca 3 Co 2 O 6 phase forms a substitutional solid-solution system with Sc, in which the Sc atoms enter the Co2 sublattice exclusively. The homogeneity range of Ca 3 Co 2- v Sc v O 6 extends up to v∼0.55. The magnetic moment decreases rapidly with increasing amount of the non-magnetic Sc solute in the lattice

Selective Hydrogenolysis of Furfural Derivative 2-Methyltetrahydrofuran into Pentanediol Acetate and Pentanol Acetate over Pd/C and Sc(OTf)3 Cocatalytic System.

Science.gov (United States)

Zhang, Kun; Li, Xing-Long; Chen, Shi-Yan; Xu, Hua-Jian; Deng, Jin; Fu, Yao

2018-02-22

It is of great significance to convert platform molecules and their derivatives into high value-added alcohols, which have multitudinous applications. This study concerns systematic conversion of 2-methyltetrahydrofuran (MTHF), which is obtained from furfural, into 1-pentanol acetate (PA) and 1,4-pentanediol acetate (PDA). Reaction parameters, such as the Lewis acid species, reaction temperature, and hydrogen pressure, were investigated in detail. 1 H NMR spectroscopy and reaction dynamics study were also conducted to help clarify the reaction mechanism. Results suggested that cleavage of the primary alcohol acetate was less facile than that of the secondary alcohol acetate, with the main product being PA. A PA yield of 91.8 % (150 °C, 3 MPa H 2 , 30 min) was achieved by using Pd/C and Sc(OTf) 3 as a cocatalytic system and an 82 % yield of PDA was achieved (150 °C, 30 min) by using Sc(OTf) 3 catalyst. Simultaneously, the efficient conversion of acetic esters into alcohols by simple saponification was carried out and led to a good yield. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Growth of Yb3+-doped Y2O3 single crystal rods by the micro-pulling-down method

International Nuclear Information System (INIS)

Mun, J.H.; Novoselov, A.; Yoshikawa, A.; Boulon, G.; Fukuda, T.

2005-01-01

The rare-earth sesquioxides (RE 2 O 3 , RE = Lu, Y and Sc) are very promising host crystals for advanced laser diode (LD)-pumped Yb 3+ -doped solid-state lasers due to unusual combination, almost unique of favourable structural, thermal and spectroscopic properties which are described. In spite of these favourable properties, the bulk single crystal growth technology for the rare-earth sesquioxides has not been established yet. The extremely high melting temperature at around 2400 deg. C has prevented it. However, we shall show that yttrium oxide crystals (Yb x Y 1-x ) 2 O 3 , x = 0.0, 0.005, 0.05, 0.08 and 0.15 of cylindrical shape as laser rods with 4.2 mm in diameter and 15-20 mm in length have been grown from rhenium crucibles by the micro-pulling-down method. The crystal quality characterisation of undoped Y 2 O 3 crystal was determined using X-ray rocking curve (XRC) analysis. Yb were homogeneously distributed in Y 2 O 3 host crystal

Effect of the thickness and hydrogen treatment on the properties of Ga-doped ZnO transparent conductive films

International Nuclear Information System (INIS)

Lee, Min-Jung; Lim, Jinhyong; Bang, Jungsik; Lee, Woong; Myoung, Jae-Min

2008-01-01

Combined effects of the thickness and hydrogen post-annealing treatment on the structural, electrical, and optical properties of Ga-doped ZnO (GZO) films were investigated as a potential substitute for indium tin oxide transparent conductive oxide. In the as-deposited films, microstructural evolution initially improved the crystallinity up to the thickness of 160 nm accompanying enhanced electrical and optical properties, but further thickness increase resulted in the deterioration of these properties attributable to the development of ZnGa 2 O 4 and Ga 2 O 3 phases originating from the excessive amount of the Ga dopant. Post-annealing treatment of the GZO films in a hydrogen atmosphere improved the electrical and optical properties substantially through possible reduction of the oxide phases and passivation of the surfaces and grain boundaries. In this case, electrical and optical properties remained almost similar for the thickness above 160 nm indicating that there exists a certain optimal film thickness.

Unexpected strong magnetism of Cu doped single-layer MoS₂ and its origin.

Science.gov (United States)

Yun, Won Seok; Lee, J D

2014-05-21

The magnetism of the 3d transition-metal (TM) doped single-layer (1L) MoS2, where the Mo atom is partially replaced by the 3d TM atom, is investigated using the first-principles density functional calculations. In a series of 3d TM doped 1L-MoS2's, the induced spin polarizations are negligible for Sc, Ti, and Cr dopings, while the induced spin polarizations are confirmed for V, Mn, Fe, Co, Ni, Cu, and Zn dopings and the systems become magnetic. Especially, the Cu doped system shows unexpectedly strong magnetism although Cu is nonmagnetic in its bulk state. The driving force is found to be a strong hybridization between Cu 3d states and 3p states of neighboring S, which results in an extreme unbalanced spin-population in the spin-split impurity bands near the Fermi level. Finally, we also discuss further issues of the Cu induced magnetism of 1L-MoS2 such as investigation of additional charge states, the Cu doping at the S site instead of the Mo site, and the Cu adatom on the layer (i.e., 1L-MoS2).

Emission property of scandia and Re doped tungsten matrix dispenser cathode

International Nuclear Information System (INIS)

Wang Jinshu; Wang Yanchun; Liu Wei; Li Lili; Wang Yiman; Zhou Meiling

2008-01-01

Scandia and rhenium doped tungsten powders have been prepared by solid-liquid doping combined with two-step reduction method. The experimental results show that scandia distributes evenly in the doped tungsten powder. Moreover, the addition of scandia and rhenium could decrease the particle size of tungsten. By using this kind of powder, scandia and rhenium doped tungsten matrix with sub-micrometer sized tungsten grains and a uniform distribution of Sc 2 O 3 together with high pore density has been obtained. The emission property result shows that high space charge limited current density of more than 30 A/cm 2 at 850 deg. C has been obtained for this cathode. This excellent emission capability results from an active layer uniformly covering the sub-micron structure framework of the cathodes

Mn-doped NiP2 nanosheets as an efficient electrocatalyst for enhanced hydrogen evolution reaction at all pH values

Science.gov (United States)

Wang, Xiaodeng; Zhou, Hongpeng; Zhang, Dingke; Pi, Mingyu; Feng, Jiajia; Chen, Shijian

2018-05-01

Developing stable and high-efficiency hydrogen generation electrocatalysts, particularly for the cathode hydrogen evolution reaction (HER), is an urgent challenge in energy conversion technologies. In this work, we have successfully synthesized Mn-doped NiP2 nanosheets on carbon cloth (Mn-NiP2 NSs/CC), which behaves as a higher efficient three dimensional HER electrocatalyst with better stability at all pH values than pure NiP2. Electrochemical tests demonstrate that the catalytic activity of NiP2 is enhanced by Mn doping. In 0.5 M H2SO4, this Mn-NiP2 NSs/CC catalyst drives 10 mA cm-2 at an overpotential of 69 mV, which is 20 mV smaller than pure NiP2. To achieve the same current density, it demands overpotentials of 97 and 107 mV in 1.0 M KOH and phosphate-buffered saline (PBS), respectively. Compared with pure NiP2, higher HER electrocatalytic performance for Mn-NiP2 NSs/CC can be attributed to its lower thermo-neutral hydrogen adsorption free energy, which is supported by density functional theory calculations.

Effect of heat treatment and rotor steels composition on hydrogen solubility

International Nuclear Information System (INIS)

Ivanov, A.I.; Samojlenko, L.V.; Gorovaya, O.N.; Najdovskij, A.G.; Bilik, I.; Kret, Ya.

1988-01-01

Measurements of equilibrium hydrogen adsorption in samples of 27KhN3MFA and 25Kh2NMFA steels were conducted. Carbide inclusions and doping additions, typical for rotor steels, don't produce noticeable effect on hydrogen solubility in

Kampelite, Ba3Mg1.5Sc4(PO4)6(OH)3·4H2O, a new very complex Ba-Sc phosphate mineral from the Kovdor phoscorite-carbonatite complex (Kola Peninsula, Russia)

Science.gov (United States)

Yakovenchuk, Victor N.; Ivanyuk, Gregory Yu.; Pakhomovsky, Yakov A.; Panikorovskii, Taras L.; Britvin, Sergei N.; Krivovichev, Sergey V.; Shilovskikh, Vladimir V.; Bocharov, Vladimir N.

2018-02-01

Kampelite, Ba3Mg1.5Sc4(PO4)6(OH)3·4H2O, is a new Ba-Sc phosphate from the Kovdor phoscorite-carbonatite complex (Kola Peninsula, Russia). It is orthorhombic, Pnma, a = 11.256(1), b = 8.512(1), c = 27.707(4) Å, V = 2654.6(3) Å3 and Z = 4 (from powder diffraction data) or a = 11.2261(9), b = 8.5039(6), c = 27.699(2) Å, V = 2644.3(3) Å3 (from single-crystal diffraction data). The mineral was found in a void within the calcite-magnetite phoscorite (enriched in hydroxylapatite and Sc-rich baddeleyite) inside the axial zone of the Kovdor phoscorite-carbonatite pipe. Kampelite forms radiated aggregates (up to 1.5 mm in diameter) of platy crystals grown on the surfaces of crystals of quintinite-2 H in close association with pyrite, bobierrite and quintinite-3 R. Kampelite is colourless, with a pearly lustre and a white streak. The cleavage is perfect on {001}, the fracture is smooth. Mohs hardness is about 1. In transmitted light, the mineral is colourless without pleochroism or dispersion. Kampelite is biaxial + (pseudouniaxial), α ≈ β = 1.607(2), γ = 1.612(2) (589 nm), and 2 V calc = 0°. The calculated and measured densities are 3.28 and 3.07(3) g·cm-3, respectively. The mean chemical composition determined by electron microprobe is: MgO 4.79, Al2O3 0.45, P2O5 31.66, K2O 0.34, Sc2O3 16.17, Mn2O3 1.62, Fe2O3 1.38, SrO 3.44, and BaO 29.81 wt%. The H2O content estimated from the crystal-structure refinement is 7.12 wt%, giving a total of 96.51 wt%. The empirical formula calculated on the basis of P = 6 apfu (atoms per formula unit) is (Ba2.62Sr0.45K0.10Ca0.06)Σ3.23Mg1.60Mn0.28(Sc3.15Fe3+ 0.23Al0.12)Σ3.50(PO4)6(OH)2.61·4.01H2O. The simplified formula is Ba3Mg1.5Sc4(PO4)6(OH)3·4H2O. The mineral easily dissolves in 10% cold HCl. The strongest X-ray powder-diffraction lines [listed as d in Å ( I) ( hkl)] are as follows: 15.80(100)(001), 13.86(45)(002), 3.184(18)(223), 3.129(19)(026), 2.756(16)(402), 2.688(24)(10 10). The crystal structure of kampelite was

Catalytic activity of Pd-doped Cu nanoparticles for hydrogenation as a single-atom-alloy catalyst.

Science.gov (United States)

Cao, Xinrui; Fu, Qiang; Luo, Yi

2014-05-14

The single atom alloy of extended surfaces is known to provide remarkably enhanced catalytic performance toward heterogeneous hydrogenation. Here we demonstrate from first principles calculations that this approach can be extended to nanostructures, such as bimetallic nanoparticles. The catalytic properties of the single-Pd-doped Cu55 nanoparticles have been systemically examined for H2 dissociation as well as H atom adsorption and diffusion, following the concept of single atom alloy. It is found that doping a single Pd atom at the edge site of the Cu55 shell can considerably reduce the activation energy of H2 dissociation, while the single Pd atom doped at the top site or in the inner layers is much less effective. The H atom adsorption on Cu55 is slightly stronger than that on the Cu(111) surface; however, a larger nanoparticle that contains 147 atoms could effectively recover the weak binding of the H atoms. We have also investigated the H atom diffusion on the 55-atom nanoparticle and found that spillover of the produced H atoms could be a feasible process due to the low diffusion barriers. Our results have demonstrated that facile H2 dissociation and weak H atom adsorption could be combined at the nanoscale. Moreover, the effects of doping one more Pd atom on the H2 dissociation and H atom adsorption have also been investigated. We have found that both the doping Pd atoms in the most stable configuration could independently exhibit their catalytic activity, behaving as two single-atom-alloy catalysts.

Influence of metal doping of a MOF-74 framework on hydrogen adsorption

Energy Technology Data Exchange (ETDEWEB)

Botas, J.A.; Calleja, G.; Orcajo, M.G. [Rey Juan Carlos Univ., Madrid (Spain). Dept. of Chemical and Energy Technology; Sanchez-Sanchez, M. [CSIC, Madrid (Spain). Inst. de Catalisis y Petroleoquimica

2010-07-01

Microporous Metal-Organic Framework (MOF) adsorbents are considered an interesting option for hydrogen storage. Due to their porous nature and unusually high surface areas, these materials show an exceptional H{sub 2} uptake. Unfortunately, their interaction with H{sub 2} molecules is weak, so cryogenic temperatures are required to reach competitive H{sub 2} storage capacities. In this sense, the presence of coordinatively unsaturated and exposed metal centers in some MOF frameworks could increase the affinity for H{sub 2} through stronger metal-H{sub 2} interactions. In this preliminary work, the effect of doping a Zn{sup 2+}-MOF-74 framework with Co{sup 2+}, Cu{sup 2+} and Mg{sup 2+} on its adsorption properties for H{sub 2} has been studied. Characterization studies suggest that the samples prepared have actually the MOF-74 structure, in which the different tested heteroatom ions have been successfully incorporated. The differences in H{sub 2} adsorption at 77 K and 87 K between the MOF-74 samples doped with the mentioned divalent metal ions were discussed as a function of their free pore volume and amount of metal incorporation. (orig.)

Hydrogen adsorption in new carbon materials

Energy Technology Data Exchange (ETDEWEB)

Zubizarreta, L.; Arenillas, A.; Rubiera, F.; Pis, J.J. [Instituto Nacional del Carbon, CSIC, Apartado 73, 33080 Oviedo (Spain)

2006-07-01

Hydrogen physi-sorption on porous carbon materials is one among the different technologies which could be used for hydrogen storage. In addition hydrogen spillover on a carbon supports can enhance the hydrogen adsorption capacities obtained by physi-sorption. In this study two different carbon supports were synthesised: carbon gels and carbon microspheres. Carbon microspheres were doped with Ni(NO{sub 3}){sub 2} to study the hydrogen spillover on carbon support. The texture of the materials was characterised by CO{sub 2} adsorption at 0 C and their hydrogen storage capacity was evaluated at -196 and 10 C with a Micromeritics Tristar 3000, and at room temperature with a high pressure gravimetric analyser. (authors)

Photoluminescence of anti-modulation doped near-surface GaAs/AlGaAs single quantum well structures exposed to hydrogen plasma

CERN Document Server

Bumaj, Y A; Goldkhan, R; Shtajn, N; Golombek, A; Nakov, V; Cheng, T S

2002-01-01

The anti-modulation Si-doped GaAs/AlGaAs structures with near-surface single quantum wells grown by molecular-beam epitaxy were exposed to hydrogen plasma at 260 deg C and investigated by low-temperature photoluminescence, photoluminescence excitation and photoreflectance spectroscopy. After hydrogenation, the quenching of the exciton luminescence for the below AlGaAs band gap excitation due to the increase of electric field in the structure has been observed. The effect is consistent with unpinning of Fermi level from mid gap of nominally undoped (p-type) GaAs cap layer due to passivation of surface states by hydrogen without neutralization of shallow impurities in the epilayers

Solid-State NMR Spectroscopy Proves the Presence of Penta-coordinated Sc Sites in MIL-100(Sc).

Science.gov (United States)

Giovine, Raynald; Volkringer, Christophe; Ashbrook, Sharon E; Trébosc, Julien; McKay, David; Loiseau, Thierry; Amoureux, Jean-Paul; Lafon, Olivier; Pourpoint, Frédérique

2017-07-18

Advanced solid-state NMR methods and first-principles calculations demonstrate for the first time the formation of penta-coordinated scandium sites. These coordinatively unsaturated sites were shown during the thermal activation of scandium-based metal-organic frameworks (MOFs). A 45 Sc NMR experiment allows their specific observation in activated Sc 3 BTB 2 (H 3 BTB=1,3,5-tris(4-carboxyphenyl)benzene) and MIL-100(Sc) MOFs. The assignment of the ScO 5 groups is supported by the DFT calculations of NMR parameters. The presence of ScO 5 Lewis acid sites in MIL-100(Sc) explains furthermore its catalytic activity. The first NMR experiment to probe 13 C- 45 Sc distances is also introduced. This advanced solid-state NMR pulse sequence allows the demonstration of the shrinkage of the MIL-100(Sc) network when the activation temperature is raised. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

α-ScVSe2O8, β-ScVSe2O8, and ScVTe2O8: new quaternary mixed metal oxides composed of only second-order Jahn-Teller distortive cations.

Science.gov (United States)

Kim, Yeong Hun; Lee, Dong Woo; Ok, Kang Min

2013-10-07

Three new quaternary scandium vanadium selenium/tellurium oxides, α-ScVSe2O8, β-ScVSe2O8, and ScVTe2O8 have been synthesized through hydrothermal and standard solid-state reactions. Although all three reported materials are stoichiometrically similar, they exhibit different crystal structures: α-ScVSe2O8 has a three-dimensional framework structure consisting of ScO6, VO6, and SeO3 groups. β-ScVSe2O8 reveals another three-dimensional framework composed of ScO7, VO5, and SeO3 polyhedra. ScVTe2O8 shows a layered structure with ScO6, VO4, and TeO4 polyhedra. Interestingly, the constituent cations, that is, Sc(3+), V(5+), Se(4+), and Te(4+) are all in a distorted coordination environment attributable to second-order Jahn-Teller (SOJT) effects. Complete characterizations including infrared spectroscopy, elemental analyses, thermal analyses, dipole moment calculation, and the magnitudes of out-of-center distortions for the compounds are reported. Transformation reactions suggest that α-ScVSe2O8 may change to β-ScVSe2O8, and then to Sc2(SeO3)3·H2O under hydrothermal conditions.

Hydrogen content, interfacial exchange and hydrogen diffusion in high-temperature protonic conductors based on strontium and barium cerates

International Nuclear Information System (INIS)

Vdovin, G.K.; Kurumchin, Eh.Kh.

2004-01-01

The hydrogen content and kinetics of the hydrogen exchange in the barium and strontium doped cerates are studied in the reduction atmosphere through the methods of isotope counterbalancing and isotope exchange. The measurements are carried out at 500-840 Deg C and hydrogen pressure of 2.7-16 gPa. It is established, that the hydrogen interfacial exchange proceeds at high velocities through the dissociative-type mechanisms. The effective activation energy of the hydrogen heteroexchange is determined. The coefficient of the hydrogen diffusion in BaCe 0.95 Nd 0.5 O 3-δ is calculated. The hydrogen content per formula unit constituted (0.48±0.05) in the SrCe 0.95 Y 0.05 O 3-δ and (0.60±0.05) in the BaCe 0.95 Nd 0.5 O 3-δ at 550 and 720 Deg C correspondingly and hydrogen pressure of 6.7 gPa [ru

Hydrogen storage in sodium aluminum hydride.

Energy Technology Data Exchange (ETDEWEB)

Ozolins, Vidvuds; Herberg, J.L. (Lawrence Livermore National Laboratories, Livermore, CA); McCarty, Kevin F.; Maxwell, Robert S. (Lawrence Livermore National Laboratories, Livermore, CA); Stumpf, Roland Rudolph; Majzoub, Eric H.

2005-11-01

Sodium aluminum hydride, NaAlH{sub 4}, has been studied for use as a hydrogen storage material. The effect of Ti, as a few mol. % dopant in the system to increase kinetics of hydrogen sorption, is studied with respect to changes in lattice structure of the crystal. No Ti substitution is found in the crystal lattice. Electronic structure calculations indicate that the NaAlH{sub 4} and Na{sub 3}AlH{sub 6} structures are complex-ionic hydrides with Na{sup +} cations and AlH{sub 4}{sup -} and AlH{sub 6}{sup 3-} anions, respectively. Compound formation studies indicate the primary Ti-compound formed when doping the material at 33 at. % is TiAl{sub 3} , and likely Ti-Al compounds at lower doping rates. A general study of sorption kinetics of NaAlH{sub 4}, when doped with a variety of Ti-halide compounds, indicates a uniform response with the kinetics similar for all dopants. NMR multiple quantum studies of solution-doped samples indicate solvent interaction with the doped alanate. Raman spectroscopy was used to study the lattice dynamics of NaAlH{sub 4}, and illustrated the molecular ionic nature of the lattice as a separation of vibrational modes between the AlH{sub 4}{sup -} anion-modes and lattice-modes. In-situ Raman measurements indicate a stable AlH{sub 4}{sup -} anion that is stable at the melting temperature of NaAlH{sub 4}, indicating that Ti-dopants must affect the Al-H bond strength.

XAFS Analysis of Local Structure around Ce in Ca3Sc2Si3O12:Ce Phosphor for White LEDs

International Nuclear Information System (INIS)

Akai, Toshio; Shigeiwa, Motoyuki; Okamoto, Kaoru; Shimomura, Yasuo; Kijima, Naoto; Honma, Tetsuo

2007-01-01

We have studied the local structure around Ce atom in Ca3Sc2Si3O12 host crystal, which has been developed as a new green phosphor for white light emitting diodes (LEDs). As the local structure and chemical environment of the dopant atom are very important to improve the performance of the phosphor, we have used XAFS to get chemical and structural information around the Ce dopant. The XANES spectrum of the Ce LIII-edge reveals that the Ce atom is trivalent in Ca3Sc2Si3O12. There are two kinds of possible Ce substitution sites, Ca site and Sc site, in garnet type Ca3Sc2Si3O12 crystal structure. The Ce atom is found to be at the Ca site in the host crystal by the comparison of the Fourier transform of Ce K-edge EXAFS spectrum with those of Ca and Sc K-edge EXAFS spectra. The theoretical analysis with FEFF also clarified the Ce substitution at the Ca site. Furthermore, the result of the analysis indicates the structural disorder around Ca and Si atoms at 3.75 A. It is possible that there are some defects around the Ca and Si atoms at 3.75 A to compensate the excess positive charge by introduced Ce3+ at the Ca2+ site

New template for metal decoration and hydrogen adsorption on graphene-like C3N4

International Nuclear Information System (INIS)

Zhang Yi; Sun Hong; Chen Changfeng

2009-01-01

From density functional theory calculations we identify a graphene-like C 3 N 4 (g-C 3 N 4 ) as an excellent template for stable and well dispersed decoration of alkali (Li) and 3d transition metal (TM) atoms. The porous sites of g-C 3 N 4 accommodate excessive N lone-pair electrons and promote hybridization between the orbitals of N and the metal atoms. The most stable TM decorations (Ti and Sc) on g-C 3 N 4 exhibit high capacities of hydrogen adsorption with binding energies suitable for mobile applications. These metal decorated g-C 3 N 4 may also prove useful in catalytic and sensing applications for their unique nanoscale structural features unavailable in conventional nano-clusters.

Effects of hydrogen annealing on the room temperature ferromagnetism and optical properties of Cr-doped ZnO nanoparticles

International Nuclear Information System (INIS)

Tong Liuniu; Wang Yichao; He Xianmei; Han Huaibin; Xia Ailin; Hu Jinlian

2012-01-01

We explore the effects of hydrogen annealing on the room temperature ferromagnetism and optical properties of Cr-doped ZnO nanoparticles synthesized by the sol-gel method. X-ray diffraction and x-ray photoelectron spectroscopy data show evidence that Cr has been incorporated into the wurtzite ZnO lattice as Cr 2+ ions substituting for Zn 2+ ions without any detectable secondary phase in as-synthesized Zn 0.97 Cr 0.03 O nanopowders. The room temperature magnetization measurements reveal a large enhancement of saturation magnetization M s as well as an increase of coercivity of H 2 -annealed Zn 0.97 Cr 0.03 O:H samples. It is found that the field-cooled magnetization curves as a function of temperature from 40 to 400 K can be well fitted by a combination of a standard Bloch spin-wave model and Curie–Weiss law. The values of the fitted parameters of the ferromagnetic exchange interaction constant a and the Curie constant C of H 2 -annealed Zn 0.97 Cr 0.03 O:H nanoparticles are almost doubled upon H 2 -annealing. Photoluminescence measurements show evidence that the shallow donor defect or/and defect complexes such as hydrogen occupying an oxygen vacancy H o may play an important role in the origin of H 2 -annealing induced enhancement of ferromagnetism in Cr-H codoped ZnO nanoparticles. - Graphical Abstract: The H 2 -annealing induced enhancement of room temperature ferromagnetism in Cr-doped ZnO nanoparticles is observed. It is found that the field-cooled M-T curves can be well fitted by a combination of a standard Bloch spin-wave model and Curie–Weiss law. The values of the fitted parameters of the ferromagnetic exchange interaction constant a and the Curie constant C of H 2 -annealed Zn 0.97 Cr 0.03 O:H nanoparticles are almost doubled upon H 2 -annealing. The PL data show evidence that the hydrogen related shallow donor defect or/and defect complexes may be responsible for it. Display Omitted Highlights: ► The H 2 -annealing induced a large enhancement of

Sm 3+-doped polymer optical waveguide amplifiers

Science.gov (United States)

Huang, Lihui; Tsang, Kwokchu; Pun, Edwin Yue-Bun; Xu, Shiqing

2010-04-01

Trivalent samarium ion (Sm 3+) doped SU8 polymer materials were synthesized and characterized. Intense red emission at 645 nm was observed under UV laser light excitation. Spectroscopic investigations show that the doped materials are suitable for realizing planar optical waveguide amplifiers. About 100 μm wide multimode Sm 3+-doped SU8 channel waveguides were fabricated using a simple UV exposure process. At 250 mW, 351 nm UV pump power, a signal enhancement of ˜7.4 dB at 645 nm was obtained for a 15 mm long channel waveguide.

Photovoltaic properties of Cu-doped CH3NH3PbI3 with perovskite structure

Science.gov (United States)

Shirahata, Yasuhiro; Oku, Takeo

2017-01-01

Photovoltaic properties of copper (Cu)-doped perovskite (CH3NH3PbCuxI3+x) photovoltaic devices with different Cu content were investigated. The CH3NH3PbCuxI3+x films were polycrystalline with a tetragonal system, and their lattice constants and crystallite size varied with Cu doping. Compared to conversion efficiencies of non-doped CH3NH3PbI3 photovoltaic device, those of CH3NH3PbCuxI3+x photovoltaic devises increased. The improvement of photovoltaic properties was attributed to partial substitution of Cu at the Pb sites.

Comparison of Spectral and Scintillation Properties of LuAP:Ce and LuAP:Ce,Sc Single Crystals

Science.gov (United States)

Petrosyan, Ashot G.; Derdzyan, Marina; Ovanesyan, Karine; Shirinyan, Grigori; Lecoq, Paul; Auffray, Etiennette; Kronberger, Matthias; Frisch, Benjamin; Pedrini, Christian; Dujardin, Christophe

2009-10-01

Scintillation properties of LuAP:Ce and LuAP:Ce,Sc crystal series were studied under excitation by gamma-rays from a 137Cs source. Both series demonstrated comparable optical quality in terms of underlying absorption at 260 nm, slope of the optical edge and transmission in the range of emission. The light yield of LuAP:Ce crystals measured in 0.2 cm times 0.2 cm times 0.8 cm pixels increases linearly with the Ce concentration reaching at 0.58 at. % 6448 plusmn 322 ph/MeV and 9911 plusmn 496 ph/MeV in the long and in the short directions respectively (the light yield ratio is 65%) and shows no sign of light saturation. The energy resolution is found to depend, among other factors, on the uniformity of Ce concentration within the pixels and is improved to 7.1 plusmn 0.4% (I = 0.2 cm), 9.5 plusmn 0.5% (I = 0.8 cm). Intentional co-doping with Sc + ions was tested and resulted in increase of the Ce distribution coefficient to about 0.3. This enabled to increase the concentration of Ce in LuAP:Ce,Sc crystals up to 0.7 at. %, while conserving high optical quality. In contrast to LuAP:Ce, the light yield in LuAP:Ce,Sc crystals does not increase with Ce concentration, the photo peak being gradually suppressed. The involved mechanisms are discussed basing on measurements of the unit cell volumes, Ce concentration uniformity, x-ray rocking spectra, absorption spectra of pure and variously doped LuAP crystals, and emission spectra under different excitations.

Pillared Graphene: A New 3-D Innovative Network Nanostructure Augments Hydrogen Storage

Science.gov (United States)

Georgios, Dimitrakakis K.; Emmanuel, Tylianakis; George, Froudakis E.

2009-08-01

Nowadays, people have turned into finding an alternative power source for everyday applications. One of the most promising energy fuels is hydrogen. It can be used as an energy carrier at small portable devices (e.g. laptops and/or cell phones) up to larger, like cars. Hydrogen is considered as the perfect fuel. It can be burnt in combustion engines and the only by-product is water. For hydrogen-powered vehicles a big liming factor is the gas tank and is the reason for not using widely hydrogen in automobile applications. According to United States' Department of Energy (D.O.E.) the target for reversible hydrogen storage in mobile applications is 6% wt. and 45 gr. H2/L and these should be met by 2010. After their synthesis Carbon Nanotubes (CNTs) were considered as ideal candidates for hydrogen storage especially after some initially incorrect but invitingly results. As it was proven later, pristine carbon nanotubes cannot achieve D.O.E.'s targets in ambient conditions of pressure and temperature. Therefore, a way to increase their hydrogen storage capacity should be found. An attempt was done by doping CNTs with alkali metal atoms. Although the results were promising, even that increment was not enough. Consequently, new architectures were suggested as materials that could potentially enhance hydrogen storage. In this work a novel three dimensional (3-D) nanoporous carbon structure called Pillared Graphene (Figure 1) is proposed for augmented hydrogen storage in ambient conditions. Pillared Graphene consists of parallel graphene sheets and CNTs that act like pillars and support the graphene sheets. The entire structure (Figure 1) can be resembled like a building in its early stages of construction, where the floors are represented by graphene sheets and the pillars are the CNTs. As shown in Figure 1, CNTs do not penetrate the structure from top to bottom. Instead, they alternately go up and down, so that on the same plane do not exist two neighboring CNTs with the

Effect of La doping on the ferroic order in Pb-based perovskite-type relaxor ferroelectrics

Science.gov (United States)

Maier, B. J.; Welsch, A.-M.; Mihailova, B.; Angel, R. J.; Zhao, J.; Paulmann, C.; Engel, J. M.; Marshall, W. G.; Gospodinov, M.; Petrova, D.; Bismayer, U.

2011-04-01

The structural alteration induced by the substitution of three-valent cations with an isotropic electronic outermost shell for Pb2+ in perovskite-type relaxors was investigated in the solid solutions Pb1-xLaxSc(1+x)/2Ta(1-x)/2O3, x =0.08 (PST-La) and Pb1-xLaxSc(1+x)/2Nb(1-x)/2O3, x =0.23 (PSN-La). In order to distinguish the “charge” effects from “strain” effects associated with the incorporation of La3+ in the structure, Sr-containing PbSc0.5Nb0.5O3 was characterized as well. The structure of the compounds was analyzed by in situ Raman spectroscopy, single-crystal x-ray diffraction, and powder neutron diffraction at different temperatures or pressures. It is shown that the embedding of La3+ strongly affects the ferroic structural species due to strain effects through a disturbance of the system of lone-pair electrons associated with Pb2+ and a decrease in the tolerance factor. La doping suppresses the dynamical coupling between off-centered Pb and B-site cations and enhances antiphase BO6 octahedral tilting which, depending on the level of doping, may lead to long-range order of antiphase BO6 tilts at ambient conditions and frustrated antiferroelectric order of Pb ions at low temperatures.

Controllable Electrochemical Activities by Oxidative Treatment toward Inner-Sphere Redox Systems at N-Doped Hydrogenated Amorphous Carbon Films

Directory of Open Access Journals (Sweden)

Yoriko Tanaka

2012-01-01

Full Text Available The electrochemical activity of the surface of Nitrogen-doped hydrogenated amorphous carbon thin films (a-CNH, N-doped DLC toward the inner sphere redox species is controllable by modifying the surface termination. At the oxygen plasma treated N-doped DLC surface (O-DLC, the surface functional groups containing carbon doubly bonded to oxygen (C=O, which improves adsorption of polar molecules, were generated. By oxidative treatment, the electron-transfer rate for dopamine (DA positively charged inner-sphere redox analyte could be improved at the N-doped DLC surface. For redox reaction of 2,4-dichlorophenol, which induces an inevitable fouling of the anode surface by forming passivating films, the DLC surfaces exhibited remarkably higher stability and reproducibility of the electrode performance. This is due to the electrochemical decomposition of the passive films without the interference of oxygen evolution by applying higher potential. The N-doped DLC film can offer benefits as the polarizable electrode surface with the higher reactivity and higher stability toward inner-sphere redox species. By making use of these controllable electrochemical reactivity at the O-DLC surface, the selective detection of DA in the mixed solution of DA and uric acid could be achieved.

Tungsten phosphanylarylthiolato complexes [W{PhP(2-SC6H4)2-kappa3S,S',P} 2] and [W{P(2-SC6H4)3-kappa4S,S',S",P}2]: synthesis, structures and redox chemistry.

Science.gov (United States)

Hildebrand, Alexandra; Lönnecke, Peter; Silaghi-Dumitrescu, Luminita; Hey-Hawkins, Evamarie

2008-09-14

PhP(2-SHC6H4)2 (PS2H2) reacts with WCl6 with reduction of tungsten to give the air-sensitive tungsten(IV) complex [W{PhP(2-SC6H4)2-kappa(3)S,S',P}2] (1). 1 is oxidised in air to [WO{PhPO(2-SC6H4)2-kappa(3)S,S',O}{PhP(2-SC6H4)2-kappa(3)S,S',P}] (2). The attempted synthesis of 2 by reaction of 1 with iodosobenzene as oxidising agent was unsuccessful. [W{P(2-SC6H4)3-kappa(4)S,S',S",P}2] (3) was formed in the reaction of P(2-SHC6H4)3 (PS3H3) with WCl6. The W(VI) complex 3 contains two PS3(3-) ligands, each coordinated in a tetradentate fashion resulting in a tungsten coordination number of eight. The reaction of 3 with AgBF4 yields the dinuclear tungsten complex [W2{P(2-SC6H4)3-kappa(4)S,S',S",P}3]BF4 (4). Complexes 1-4 were characterised by spectral methods and X-ray structure determination.

Preparation of high-purity Pr(3+) doped Ge–Ga–Sb–Se glasses with intensive middle infrared luminescence

Energy Technology Data Exchange (ETDEWEB)

Karaksina, E.V.; Shiryaev, V.S., E-mail: shiryaev@ihps.nnov.ru; Kotereva, T.V.; Churbanov, M.F.

2016-02-15

Glass materials with high emission characteristics and low content of limiting impurities are required for creation of devices for middle infrared (mid-IR) fiber optics. The paper presents the results of preparation of high-purity Pr{sup 3+}-doped Ga{sub x}Ge{sub y}Sb{sub z}Se{sub 1−(x+y+z)} (x=3÷4, y=20÷26, z=5÷11) glasses. The multi-stage technique for synthesis of these glasses is developed. It is based on chemical distillation purification of glass components and the transport reaction for purification of gallium. Transmitting, as well as thermal and luminescent properties of glasses are investigated. The content of limiting impurities of oxygen, carbon and hydrogen in the glass samples was ≤0.2 ppm wt. The 1300–3000 ppm wt Pr{sup 3+}-doped Ga–Ge–Sb–Se bulk glasses exhibit an intensive photoluminescence in the spectral range of 3.5–5.5 μm.

Thermoelectric properties of doped BaHfO_3

International Nuclear Information System (INIS)

Dixit, Chandra Kr.; Bhamu, K. C.; Sharma, Ramesh

2016-01-01

We have studied the structural stability, electronic structure, optical properties and thermoelectric properties of doped BaHfO_3 by full potential linearized augmented plane wave (FP-LAPW) method. The electronic structure of BaHfO_3 doped with Sr shows enhances the indirect band gaps of 3.53 eV, 3.58 eV. The charge density plots show strong ionic bonding in Ba-Hf, and ionic and covalent bonding between Hf and O. Calculations of the optical spectra, viz., the dielectric function, refractive index and extinction coefficient are performed for the energy range are calculated and analyzed. Thermoelectric properties of semi conducting are also reported first time. The doped BaHfO_3 is approximately wide band gap semiconductor with the large p-type Seebeck coefficient. The power factor of BaHfO_3 is increased with Sr doping, decreases because of low electrical resistivity and thermal conductivity.

Ion conductivity and phase transitions in the Na3Sc2(PO4)3 - NaGe2(PO4)3 system

International Nuclear Information System (INIS)

Nogaj, A.S.

2002-01-01

Influence of heteropolyvalent substitution on dipole ordering of sodium-scandium phosphate, as well as on ion conductivity and phase transitions in the system Na 3 Sc 2 (PO 4 ) 3 - NaGe 2 (PO 4 ) 3 , was studied using the methods of solid phase synthesis, X-ray diffraction, laser spectroscopy and measurement of electric conductivity. Boundaries of the dipole-ordered and superionic phases existence ranges in the given system were identified. It is shown that expansion of the dipole-ordered phase existence range with increase in substituent cation concentration is characteristic of the phase on the basis of α-Na 3 Sc 2 (PO 4 ) 3 [ru

Preparation of high-purity Pr{sup 3+} doped Ge–As–Se–In–I glasses for active mid-infrared optics

Energy Technology Data Exchange (ETDEWEB)

Karaksina, E.V.; Shiryaev, V.S., E-mail: shiryaev@ihps.nnov.ru; Kotereva, T.V.; Velmuzhov, A.P.; Ketkova, L.A.; Snopatin, G.E.

2016-09-15

The multi-stage method for the synthesis of high-purity Ge–As–Se–In–I glasses doped with Pr{sup 3+} ions is developed. It is based on the chemical distillation purification of glass-forming melt and the chemical transport reactions for purification and vacuum loading of indium. The level of purity of glasses, synthesized by this method, is higher in comparison with the traditional direct melting method for glass synthesis. The high-purity Pr{sup 3+}-doped Ge–As–Se–In and Pr{sup 3+}-doped Ge–As–Se–In–I glass samples are prepared; the optical, thermal and luminescent properties are investigated. The purest host glass samples, obtained by the multi-stage purification techniques, contain a low concentration of limiting impurities: hydrogen − ≤0.05 ppm (wt) and oxygen − ≤0.1 ppm (wt), that is, at present, the best result for multi-component chalcogenide glasses for mid-IR active fibers. The samples of Pr{sup 3+}-doped Ge–As–Se–In glass fibers have the minimum optical losses of 0.58 dB/m at the wavelength of 2.72 μm and exhibit an intense broadband luminescence in the spectral range of 3.5–5.5 μm, with a maximum shifted to longer wavelengths as compared with the bulk samples.

Scandium doping brings speed improvement in Sb2Te alloy for phase change random access memory application.

Science.gov (United States)

Chen, Xin; Zheng, Yonghui; Zhu, Min; Ren, Kun; Wang, Yong; Li, Tao; Liu, Guangyu; Guo, Tianqi; Wu, Lei; Liu, Xianqiang; Cheng, Yan; Song, Zhitang

2018-05-01

Phase change random access memory (PCRAM) has gained much attention as a candidate for nonvolatile memory application. To develop PCRAM materials with better properties, especially to draw closer to dynamic random access memory (DRAM), the key challenge is to research new high-speed phase change materials. Here, Scandium (Sc) has been found it is helpful to get high-speed and good stability after doping in Sb 2 Te alloy. Sc 0.1 Sb 2 Te based PCRAM cell can achieve reversible switching by applying even 6 ns voltage pulse experimentally. And, Sc doping not only promotes amorphous stability but also improves the endurance ability comparing with pure Sb 2 Te alloy. Moreover, according to DFT calculations, strong Sc-Te bonds lead to the rigidity of Sc centered octahedrons, which may act as crystallization precursors in recrystallization process to boost the set speed.

Ti-doped hydrogenated diamond like carbon coating deposited by hybrid physical vapor deposition and plasma enhanced chemical vapor deposition

Science.gov (United States)

Lee, Na Rae; Sle Jun, Yee; Moon, Kyoung Il; Sunyong Lee, Caroline

2017-03-01

Diamond-like carbon films containing titanium and hydrogen (Ti-doped DLC:H) were synthesized using a hybrid technique based on physical vapor deposition (PVD) and plasma enhanced chemical vapor deposition (PECVD). The film was deposited under a mixture of argon (Ar) and acetylene gas (C2H2). The amount of Ti in the Ti-doped DLC:H film was controlled by varying the DC power of the Ti sputtering target ranging from 0 to 240 W. The composition, microstructure, mechanical and chemical properties of Ti-doped DLC:H films with varying Ti concentrations, were investigated using Raman spectroscopy, X-ray photoelectron spectroscopy (XPS), nano indentation, a ball-on-disk tribometer, a four-point probe system and dynamic anodic testing. As a result, the optimum composition of Ti in Ti-doped DLC:H film using our hybrid method was found to be a Ti content of 18 at. %, having superior electrical conductivity and high corrosion resistance, suitable for bipolar plates. Its hardness value was measured to be 25.6 GPa with a low friction factor.

3D structured Mo-doped Ni3S2 nanosheets as efficient dual-electrocatalyst for overall water splitting

Science.gov (United States)

Wu, Chengrong; Liu, Bitao; Wang, Jun; Su, Yongyao; Yan, Hengqing; Ng, Chuntan; Li, Cheng; Wei, Jumeng

2018-05-01

Searching for a cost-effective, high efficient and stable bifunctional electrocatalyst for overall water-splitting is critical to renewable energy systems. In this study, three-dimensional (3D) curved nanosheets of Mo-doped Ni3S2 grown on nickel foam were successfully synthesized via a one-step hydrothermal process. The hydrogen-evolution reaction (HER) and the oxygen-evolution reaction (OER) in alkaline environment of this 3D catalyst are investigated in detail. The results show that it possesses lower overpotential, high current densities and small Tafel slopes both in OER and HER. For HER, the catalysts show excellent electrochemical performance, demonstrating a low over-potential of 212 mV at 10 mA cm-2 with a large decrease of 127 mV compared to the undoped Ni3S2. And it also shows a lower overpotential of 260 mV at 10 mA cm-2 which decreases 30 mV for OER. In addition, it is only need 1.67 V for the overall water splitting at 10 mA cm-2 which is 70 mV. It found that the Mo element would change the morphology of Ni3S2 and induce much more active sites for HER and OER. The as-prepared Mo-doped Ni3S2 bi-functional electrocatalyst could act as the promising electrode materials for water splitting.

Nanoporous materials for hydrogen storage and H2/D2 isotope separation

International Nuclear Information System (INIS)

Oh, Hyunchul

2014-01-01

uptake in Pt doped carbon over pristine carbon is observed indicating a limited role of the spillover effect for practical hydrogen storage. Secondly, the synthesis of a new organic-inorganic hybrid material ''metal doped covalent-organic framework (COF)'' via gas phase infiltration method is presented. In this way, COFs can be used as novel scaffolds for the stabilization of nanoparticles with a nearly mono-dispersed size and homogeneous distribution. At room temperature, the hydrogen storage capacity of Pd doped COFs is enhanced by a factor of 2∝3 compared to the pristine COFs. This significant enhancement of Pd doped COFs can be assigned to the catalytic hydrogenation of organic fragments such as bicyclopentadiene originating from the Pd precursor. Chapter 5 focuses on separation of hydrogen isotopes with nanoporous materials. Separating gaseous mixtures that consist of very similar particles (such as mixture of light gas isotopes or mixtures of noble gases) is one of the challenges in modern separation technology. Especially D 2 /H 2 separation is a difficult task since its size, shape and thermodynamic properties share each other. Recently, quantum sieving in confined space has received increased attention as an efficient method for hydrogen isotope separation. Despite many theoretical calculations, however, it has been difficult to identify a feasible microporous material up to now. Among various porous materials, the novel class of microporous framework materials (COFs, ZIFs and MOFs) is considered as the most promising approach for isotope sieving due to ultra-high porosity and uniform pore size which can be tailored in these materials. Hence, one focus is the investigation of the fundamental correlation between D 2 /H 2 molar ratio and pore size at optimized operating conditions by using different nanoporous frameworks. It reveals that the D 2 /H 2 molar ratio is strongly depending on pore size, pressure and temperature. The experiments indicate clearly that

Targeted mutation of the SC3 hydrophobin gene of Schizophyllum commune affects formation of aerial hyphae

NARCIS (Netherlands)

vanWetter, MA; Schuren, FHJ; Schuurs, TA; Wessels, JGH

1996-01-01

The SC3 hydrophobin gene of Schizophyllum commune was disrupted by homologous integration of an SC3 genomic fragment interrupted by a phleomycin resistance cassette. The phenotype of the mutant was particularly clear in sealed plates in which formation of aerial hyphae was blocked. In non-sealed

Evaluation of candidate Stirling engine heater tube alloys after 3500 hours exposure to high pressure doped hydrogen or helium

Science.gov (United States)

Misencik, J. A.; Titran, R. H.

1984-01-01

The heater head tubes of current prototype automotive Stirling engines are fabricated from alloy N-155, an alloy which contains 20 percent cobalt. Because the United States imports over 90 percent of the cobalt used in this country and resource supplies could not meet the demand imposed by automotive applications of cobalt in the heater head (tubes plus cylinders and regenerator housings), it is imperative that substitute alloys free of cobalt be identified. The research described herein focused on the heater head tubes. Sixteen alloys (15 potential substitutes plus the 20 percent Co N-155 alloy) were evaluated in the form of thin wall tubing in the NASA Lewis Research Center Stirling simulator materials diesel fuel fired test rigs. Tubes filled with either hydrogen doped with 1 percent CO2 or with helium at a gas pressure of 15 MPa and a temperature of 820 C were cyclic endurance tested for times up to 3500 hr. Results showed that two iron-nickel base superalloys, CG-27 and Pyromet 901 survived the 3500 hr endurance test. The remaining alloys failed by creep-rupture at times less than 3000 hr, however, several other alloys had superior lives to N-155. Results further showed that doping the hydrogen working fluid with 1 vol % CO2 is an effective means of reducing hydrogen permeability through all the alloy tubes investigated.

Work function tuning and fluorescence enhancement of hydrogen annealed Ag-doped Al-rich zinc oxide nanostructures using a sol–gel process

Energy Technology Data Exchange (ETDEWEB)

Khan, Firoz; Baek, Seong-Ho [Energy Research Division, Daegu Gyeongbuk Institute of Science & Technology (DGIST), 50-1 Sang-Ri, Hyeonpung-Myeon, Dalseong-Gun, Daegu 711-873 (Korea, Republic of); Lee, Jae Young [School of Mechanical and Control Engineering, Handong Global University, 558 Handong-Ro, Heunghae-Eub, Buk-Ku, Pohang, Gyung-Buk 791-708 (Korea, Republic of); Kim, Jae Hyun, E-mail: jaehyun@dgist.ac.kr [Energy Research Division, Daegu Gyeongbuk Institute of Science & Technology (DGIST), 50-1 Sang-Ri, Hyeonpung-Myeon, Dalseong-Gun, Daegu 711-873 (Korea, Republic of)

2015-10-25

/Zn} = 1% from its initial value of 3.72 eV (R{sub Ag/Zn} = 0%). A maximal value of 5.12 eV with Ag doping for R{sub Ag/Zn} = 1% from its initial value of 4.73 eV for R{sub Ag/Zn} = 0%. With The defective peak position was blue shifted, with increased Ag-doping, from 536 nm (R{sub Ag/Zn} = 1%) to 527 nm for R{sub Ag/Zn} = 2% due to the sizes of the Ag{sup +} and Zn{sup 2+} ions. The FL defective peak intensity (I{sub D}) in the green region increased with the concentration of Ag used for doping, up to R{sub Ag/Zn} = 2%. The enhancement in the I{sub D} may be due to charge difference between the Zn{sup 2+} ions, caused by Ag{sup +} ions. - Highlights: • Structural, optical, electrical, and fluorescence properties are studied. • Various types of nanostructure are formed using heat treatment under hydrogen. • The work function and optical band-gap are tuned via Ag doping. • A 30 fold enhancement fluorescence is obtained with Ag doping. • The shifting of the FL positions is due to the size of Ag{sup +} and Zn{sup 2+} ions.

Sc2C2@D3h(14246)-C74: A Missing Piece of the Clusterfullerene Puzzle.

Science.gov (United States)

Wang, Yaofeng; Tang, Qiangqiang; Feng, Lai; Chen, Ning

2017-02-20

Clusterfullerenes with variable carbon cages have been extensively studied in recent years. However, despite all these efforts, C 74 cage-based clusterfullerene remains a missing piece of the puzzle. Herein, we show that single-crystal X-ray crystallographic analysis unambiguously assigns the previously reported dimetallofullerene Sc 2 @C 76 to a novel carbide clusterfullerene, Sc 2 C 2 @D 3h (14246)-C 74 , the first experimentally proven clusterfullerene with a C 74 cage. In addition, Sc 2 C 2 @D 3h (14246)-C 74 was charaterized by mass spectrometry, ultraviolet-visible-near-infrared absorption spectroscopy, 45 Sc nuclear magnetic resonance, and cyclic voltammetry. Comparative studies of the motion of the carbide cluster in Sc 2 C 2 @D 3h (14246)-C 74 and Sc 2 C 2 @C 2n (n = 40-44) revealed that a combination of factors, involving both the shape and size of the cage, is crucial in dictating the cluster motion. Moreover, structural studies of D 3h (14246)-C 74 revealed that it can be easily converted to C s (10528)-C 72 and T d (19151)-C 76 cages via C 2 desertion/insertion and Stone-Wales transformation. This suggests that D 3h (14246)-C 74 might play an important role in the growth pathway of clusterfullerenes.

Density-functional band-structure calculations for La-, Y-, and Sc-filled CoP3-based skutterudite structures

International Nuclear Information System (INIS)

Loevvik, O.M.; Prytz, O.

2004-01-01

The crystal structure, thermodynamic stability, and electronic structure of La-, Y-, and Sc-filled CoP 3 are predicted from density-functional band-structure calculations. The size of the cubic voids in the skutterudite structure is changed much less than the difference in size between the different filling atoms, and we expect that the larger rattling amplitude of the smaller Sc and Y atoms may decrease the lattice thermal conductivity of Sc- and Y-filled structures significantly compared to La-filled structures. The solubility of La, Y, and Sc in CoP 3 is calculated to be around 5, 3-6 %, and below 1% at 0 K, respectively. Based on similar systems, this is expected to increase considerably if Fe is substituted for Co. Fe substitution is also expected to compensate the increased charge carrier concentration of the filled structures that is seen in the calculated electron density of states. In conclusion, Sc- or Y-filled (FeCo)P 3 skutterudite structures are promising materials for thermoelectric applications

The effect of Bi3+ and Li+ co-doping on the luminescence characteristics of Eu3+-doped aluminum oxide films

International Nuclear Information System (INIS)

Padilla-Rosales, I.; Martinez-Martinez, R.; Cabañas, G.; Falcony, C.

2015-01-01

The incorporation of Bi 3+ and Li + as co-dopants in Eu 3+ -doped aluminum oxide films deposited by the ultrasonic spray pyrolysis technique and its effect on the luminescence characteristics of this material are described. Both Bi 3+ and Li + do not introduce new luminescence features but affect the luminescence intensity of the Eu 3+ related emission spectra as well as the excitation spectra. The introduction of Bi 3+ generates localized states in the aluminum oxide host that result in a quenching of the luminescence intensity, while Li + and Bi 3+ co-doping increase the luminescence intensity of these films. - Highlights: • Li and Bi co-doping increase the luminescence. • Bi creates localized states in the Al 2 O 3 host. • Li was incorporated as a co-activator

Relevance of phosphorus incorporation and hydrogen removal for Si:P {delta}-doped layers fabricated using phosphine