Water adsorption induced in-plane domain switching on BaTiO{sub 3} surface

Energy Technology Data Exchange (ETDEWEB)

Li, X.; Bai, Y.; Su, Y. J., E-mail: yjsu@ustb.edu.cn [Corrosion and Protection Center, Key Laboratory for Environmental Fracture (MOE), University of Science and Technology Beijing, Beijing 100083 (China); Wang, B. C. [Corrosion and Protection Center, Key Laboratory for Environmental Fracture (MOE), University of Science and Technology Beijing, Beijing 100083 (China); Multiscale Materials Modelling group, Department of Materials and Engineering, Royal Institute of Technology, SE-10044 Stockholm (Sweden)

2015-09-07

In this study, the influences of the adsorption of water molecules on the changes in the atomic and electric structures of BaTiO{sub 3} surface were investigated using ab initio calculation. Water molecules are molecularly and dissociatively adsorbed on the BaTiO{sub 3} surface, which makes electrons transfer from water molecules to the BaTiO{sub 3} surface. The redistribution of electrons in the BaTiO{sub 3} surface layers weakens the Ba-O interactions and strengthens the Ti-O interactions, so that the Ti atom shifts in TiO{sub 2} plane, i.e., an in-plane domain switching. The adsorption of water molecules on BaTiO{sub 3} surfaces also results in a reduction in the surface rumpling.

Native SrTiO3 (001) surface layer from resonant Ti L2,3 reflectance spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Valvidares, Manuel; Huijben, Mark; Yu, Pu; Ramesh, Ramamoorthy; Kortright, Jeffrey

2010-11-03

We quantitatively model resonant Ti L2,3 reflectivity Rs,p(q, hn) from several SrTiO3 (001) single crystals having different initial surface preparations and stored in ambient conditions before and between measurements. All samples exhibit unexpected 300 K Rs(hn) - Rp(hn) anisotropy corresponding to weak linear dichroism and tetragonal distortion of the TiO6 octahedra indicating a surface layer with properties different from cubic SrTiO3. Oscillations in Rs(q) confirm a ubiquitous surface layer 2-3 nm thick that evolves over a range of time scales. Resonant optical constant spectra derived from Rs,p(hn) assuming a uniform sample are refined using a single surface layer to fit measured Rs(q). Differences in surface layer and bulk optical properties indicate that the surface is significantly depleted in Sr and enriched in Ti and O. While consistent with the tendency of SrTiO3 surfaces toward non-stoichiometry, this layer does not conform simply to existing models for the near surface region and apparently forms via room temperature surface reactions with the ambient. This new quantitative spectral modeling approach is generally applicable and has potential to study near-surface properties of a variety of systems with unique chemical and electronic sensitivities.

Micro- and nanostructured Al{sub 2}O{sub 3} surfaces for controlled vascular endothelial and smooth muscle cell adhesion and proliferation

Energy Technology Data Exchange (ETDEWEB)

Aktas, Cenk, E-mail: cenk.aktas@inm-gmbh.de [INM - Leibniz Institute for New Materials, CVD/Biosurfaces Division, 66123 Saarbruecken (Germany); Doerrschuck, Eva; Schuh, Cathrin [Clinic of Paediatric Cardiology, Saarland University, Building 9, 66424 Homburg (Germany); Miro, Marina Martinez; Lee, Juseok [INM - Leibniz Institute for New Materials, CVD/Biosurfaces Division, 66123 Saarbruecken (Germany); Puetz, Norbert; Wennemuth, Gunther [Department of Anatomy and Cell Biology, Saarland University, Building 61, 66424 Homburg (Germany); Metzger, Wolfgang; Oberringer, Martin [Department of Trauma-, Hand- and Reconstructive Surgery, Saarland University, Building 57, 66424 Homburg (Germany); Veith, Michael [INM - Leibniz Institute for New Materials, CVD/Biosurfaces Division, 66123 Saarbruecken (Germany); Department of Inorganic Chemistry, University of Saarland, Building C 4 1, 66123 Saarbruecken (Germany); Abdul-Khaliq, Hashim [Clinic of Paediatric Cardiology, Saarland University, Building 9, 66424 Homburg (Germany)

2012-07-01

The effect of the micro- and nanotopography on vascular cell-surface interaction is investigated using nano- and microstructured Al{sub 2}O{sub 3} as model substrate. Two different nanostructured Al{sub 2}O{sub 3} surfaces composed of low density (LD) and high density (HD) nanowires (NWs) were synthesized by chemical vapour deposition (CVD) and commercially available microstructured Al{sub 2}O{sub 3} plates were used for comparison. A clear diverging response of human umbilical vein endothelial cells (HUVEC) and human umbilical vein smooth muscle cells (HUVSMC) was observed on these nano- and microstructured surfaces. LD Al{sub 2}O{sub 3} NWs seem to enhance the proliferation of HUVECs selectively. This selective control of the cell-surface interaction by topography may represent a key issue for the future stent material design. - Highlights: Black-Right-Pointing-Pointer Nanostructured alumina surfaces triggers selective adhesion and proliferation of endothelial cells. Black-Right-Pointing-Pointer Catalyst free synthesis of nanowires. Black-Right-Pointing-Pointer Topography induces selective cell response.

Enhanced photoelectrocatalytic performance of α-Fe2O3 thin films by surface plasmon resonance of Au nanoparticles coupled with surface passivation by atom layer deposition of Al2O3.

Science.gov (United States)

Liu, Yuting; Xu, Zhen; Yin, Min; Fan, Haowen; Cheng, Weijie; Lu, Linfeng; Song, Ye; Ma, Jing; Zhu, Xufei

2015-12-01

The short lifetime of photogenerated charge carriers of hematite (α-Fe2O3) thin films strongly hindered the PEC performances. Herein, α-Fe2O3 thin films with surface nanowire were synthesized by electrodeposition and post annealing method for photoelectrocatalytic (PEC) water splitting. The thickness of the α-Fe2O3 films can be precisely controlled by adjusting the duration of the electrodeposition. The Au nanoparticles (NPs) and Al2O3 shell by atom layer deposition were further introduced to modify the photoelectrodes. Different constructions were made with different deposition orders of Au and Al2O3 on Fe2O3 films. The Fe2O3-Au-Al2O3 construction shows the best PEC performance with 1.78 times enhancement by localized surface plasmon resonance (LSPR) of NPs in conjunction with surface passivation of Al2O3 shells. Numerical simulation was carried out to investigate the promotion mechanisms. The high PEC performance for Fe2O3-Au-Al2O3 construction electrode could be attributed to the Al2O3 intensified LSPR, effective surface passivation by Al2O3 coating, and the efficient charge transfer due to the Fe2O3-Au Schottky junctions.

LiNbO3 surfaces from a microscopic perspective

Science.gov (United States)

Sanna, Simone; Gero Schmidt, Wolf

2017-10-01

A large number of oxides has been investigated in the last twenty years as possible new materials for various applications ranging from opto-electronics to heterogeneous catalysis. In this context, ferroelectric oxides are particularly promising. The electric polarization plays a crucial role at many oxide surfaces, and it largely determines their physical and chemical properties. Ferroelectrics offer in addition the possibility to control/switch the electric polarization and hence the surface chemistry, allowing for the realization of domain-engineered nanoscale devices such as molecular detectors or highly efficient catalysts. Lithium niobate (LiNbO3) is a ferroelectric with a high spontaneous polarization, whose surfaces have a huge and largely unexplored potential. Owing to recent advances in experimental techniques and sample preparation, peculiar and exclusive properties of LiNbO3 surfaces could be demonstrated. For example, water films freeze at different temperatures on differently polarized surfaces, and the chemical etching properties of surfaces with opposite polarization are strongly different. More important, the ferroelectric domain orientation affects temperature dependent surface stabilization mechanisms and molecular adsorption phenomena. Various ab initio theoretical investigations have been performed in order to understand the outcome of these experiments and the origin of the exotic behavior of the lithium niobate surfaces. Thanks to these studies, many aspects of their surface physics and chemistry could be clarified. Yet other puzzling features are still not understood. This review gives a résumé on the present knowledge of lithium niobate surfaces, with a particular view on their microscopic properties, explored in recent years by means of ab initio calculations. Relevant aspects and properties of the surfaces that need further investigation are briefly discussed. The review is concluded with an outlook of challenges and potential payoff

Surface modification of Fe2O3 nanoparticles with 3-aminopropyltrimethoxysilane (APTMS): An attempt to investigate surface treatment on surface chemistry and mechanical properties of polyurethane/Fe2O3 nanocomposites

International Nuclear Information System (INIS)

Palimi, M.J.; Rostami, M.; Mahdavian, M.; Ramezanzadeh, B.

2014-01-01

Highlights: • Surface treatment of Fe 2 O 3 with amino propyl tri methoxy silane. • The surface chemistry pigments were affected by the chemical treatment. • Surface treatment of the nanoparticles by silane resulted in the significant improvement of the mechanical properties of the polyurethane coating. • The improvement was most pronounced when the nanoparticles were modified with 3 gr silane/5 g nanoparticles. - Abstract: Fe 2 O 3 nanoparticles were modified with various amounts of 3-amino propyl trimethoxy silane (APTMS). Modified and unmodified nanoparticles were introduced into the polyurethane matrix at different concentrations. Fourier transform infrared radiation (FT-IR) and X-ray photoelectron spectrophotometer (XPS) were employed in order to investigate the APTMS grafting on the nanoparticles field emission-scanning electron microscope (FE-SEM) was utilized in order to investigate nanoparticles dispersion in the polyurethane coating matrix as well as the fracture behavior of the nanocomposites. The mechanical properties of the nanocomposites were investigated by dynamic mechanical thermal analysis (DMTA) and tensile test. The FTIR spectra and XPS analysis clearly showed that APTMS was grafted on the surface of nanoparticles successfully and formed chemical bonds with the surface. Also, surface treatment of the nanoparticles by silane resulted in the significant improvement of the mechanical properties of the polyurethane coating. The improvement was most pronounced when the nanoparticles were modified with 3 gr silane/5 g nanoparticles

The surface chemistry of nanocrystalline MgO catalysts for FAME production: An in situ XPS study of H2O, CH3OH and CH3OAc adsorption

Science.gov (United States)

Montero, J. M.; Isaacs, M. A.; Lee, A. F.; Lynam, J. M.; Wilson, K.

2016-04-01

An in situ XPS study of water, methanol and methyl acetate adsorption over as-synthesised and calcined MgO nanocatalysts is reported with a view to gaining insight into the surface adsorption of key components relevant to fatty acid methyl esters (biodiesel) production during the transesterification of triglycerides with methanol. High temperature calcined NanoMgO-700 adsorbed all three species more readily than the parent material due to the higher density of electron-rich (111) and (110) facets exposed over the larger crystallites. Water and methanol chemisorb over the NanoMgO-700 through the conversion of surface O2 - sites to OH- and coincident creation of Mg-OH or Mg-OCH3 moieties respectively. A model is proposed in which the dissociative chemisorption of methanol occurs preferentially over defect and edge sites of NanoMgO-700, with higher methanol coverages resulting in physisorption over weakly basic (100) facets. Methyl acetate undergoes more complex surface chemistry over NanoMgO-700, with C-H dissociation and ester cleavage forming surface hydroxyl and acetate species even at extremely low coverages, indicative of preferential adsorption at defects. Comparison of C 1s spectra with spent catalysts from tributyrin transesterification suggest that ester hydrolysis plays a key factor in the deactivation of MgO catalysts for biodiesel production.

Temperature stable LiNbO3 surface acoustic wave device with diode sputtered amorphous TeO2 over-layer

International Nuclear Information System (INIS)

Dewan, Namrata; Tomar, Monika; Gupta, Vinay; Sreenivas, K.

2005-01-01

Amorphous TeO 2 thin film, sputtered in the O 2 +Ar(25%+75%) gas environment using a metallic tellurium target, has been identified as an attractive negative temperature coefficient of delay (TCD) material that can yield a temperature stable device when combined with a surface acoustic wave (SAW) device based on positive TCD material such as LiNbO 3 . The influence of amorphous TeO 2 over-layer on the SAW propagation characteristics (velocity and temperature coefficient of delay) of the SAW filters (36 and 70 MHz) based on 128 deg. rotated Y-cut X-propagating lithium niobate (128 deg. Y-X LiNbO 3 ) single crystal has been studied. It is found that 0.042 λ thick TeO 2 over-layer on a prefabricated SAW device operating at 36 MHz centre frequency, reduces the TCD of the device from 76 ppm deg. C -1 to almost zero (∼1.4 ppm deg. C -1 ) without deteriorating its efficiency and could be considered as a suitable alternative for temperature stable devices in comparison to conventional SiO 2 over-layer

Ab Initio Calculations for the BaTiO3 (001) Surface Structure

Institute of Scientific and Technical Information of China (English)

XUE Xu-Yan; WANG Chun-Lei; ZHONG Wei-Lie

2004-01-01

@@ The ab initio method within the local density approximation is applied to calculate cubic BaTiO3 (001) surface relaxation and rumpling for two different terminations (BaO and TiO2). Our calculations demonstrate that cubic perovskite BaTiO3 crystals possess surface polarization, accompanied by the presence of the relevant electric field.We analyse their electronic structures (band structure, density of states and the electronic density redistribution with emphasis on the covalency effects). The results are also compared with that of the previous ab initio calculations. Considerable increases of Ti-O chemical bond covalency nearby the surface have been observed.The band gap reduces especially for the TiO2 termination.

Surface modification of LiNbO3 and KTa1-xNbxO3 crystals irradiated by intense pulsed ion beam

Science.gov (United States)

Cui, Xiaojun; Shen, Jie; Zhong, Haowen; Zhang, Jie; Yu, Xiao; Liang, Guoying; Qu, Miao; Yan, Sha; Zhang, Xiaofu; Le, Xiaoyun

2017-10-01

In this work, we studied the surface modification of LiNbO3 and KTa1-xNbxO3 irradiated by intense pulsed ion beam, which was mainly composed of H+ (70%) and Cn+ (30%) at an acceleration voltage of about 450 kV. The surface morphologies, microstructural evolution and elemental analysis of the sample surfaces after IPIB irradiation have been analyzed by scanning electron microscope, atomic force microscope, X-ray diffraction and energy dispersive spectrometer techniques, respectively. The results show that the surface morphologies have significant difference impacted by the irradiation effect. Regular gully damages range from 200 to 400 nm in depth appeared in LiNbO3 under 2 J/cm2 energy density for 1 pulse, block cracking appeared in KTa1-xNbxO3 at the same condition. Surface of the crystals have melted and were darkened with the increasing number up to 5 pulses. Crystal lattice arrangement is believed to be the dominant reason for the different experimental results irradiated by intense pulsed ion beam.

Surface modeling and chemical solution deposition of SrO(SrTiO3)n Ruddlesden-Popper phases

International Nuclear Information System (INIS)

Zschornak, M.; Gemming, S.; Gutmann, E.; Weissbach, T.; Stoecker, H.; Leisegang, T.; Riedl, T.; Traenkner, M.; Gemming, T.; Meyer, D.C.

2010-01-01

Strontium titanate (STO) is a preferred substrate material for functional oxide growth, whose surface properties can be adjusted through the presence of Ruddlesden-Popper (RP) phases. Here, density functional theory (DFT) is used to model the (1 0 0) and (0 0 1) surfaces of SrO(SrTiO 3 ) n RP phases. Relaxed surface structures, electronic properties and stability relations have been determined. In contrast to pure STO, the near-surface SrO-OSr stacking fault can be employed to control surface roughness by adjusting SrO and TiO 2 surface rumpling, to stabilize SrO termination in an SrO-rich surrounding or to increase the band gap in the case of TiO 2 termination. RP thin films have been epitaxially grown on (0 0 1) STO substrates by chemical solution deposition. In agreement with DFT results, the fraction of particular RP phases n = 1-3 changes with varying heating rate and molar ratio Sr:Ti. This is discussed in terms of bulk formation energy.

Passivation of phosphorus diffused silicon surfaces with Al2O3: Influence of surface doping concentration and thermal activation treatments

International Nuclear Information System (INIS)

Richter, Armin; Benick, Jan; Kimmerle, Achim; Hermle, Martin; Glunz, Stefan W.

2014-01-01

Thin layers of Al 2 O 3 are well known for the excellent passivation of p-type c-Si surfaces including highly doped p + emitters, due to a high density of fixed negative charges. Recent results indicate that Al 2 O 3 can also provide a good passivation of certain phosphorus-diffused n + c-Si surfaces. In this work, we studied the recombination at Al 2 O 3 passivated n + surfaces theoretically with device simulations and experimentally for Al 2 O 3 deposited with atomic layer deposition. The simulation results indicate that there is a certain surface doping concentration, where the recombination is maximal due to depletion or weak inversion of the charge carriers at the c-Si/Al 2 O 3 interface. This pronounced maximum was also observed experimentally for n + surfaces passivated either with Al 2 O 3 single layers or stacks of Al 2 O 3 capped by SiN x , when activated with a low temperature anneal (425 °C). In contrast, for Al 2 O 3 /SiN x stacks activated with a short high-temperature firing process (800 °C) a significant lower surface recombination was observed for most n + diffusion profiles without such a pronounced maximum. Based on experimentally determined interface properties and simulation results, we attribute this superior passivation quality after firing to a better chemical surface passivation, quantified by a lower interface defect density, in combination with a lower density of negative fixed charges. These experimental results reveal that Al 2 O 3 /SiN x stacks can provide not only excellent passivation on p + surfaces but also on n + surfaces for a wide range of surface doping concentrations when activated with short high-temperature treatments

Simulation of YBa{sub 2}Cu{sub 3}O{sub 7}/MgO surface growth

Energy Technology Data Exchange (ETDEWEB)

Mohammadizadeh, M.R. [Superconductivity Research Laboratory (SRL), Department of Physics, University of Tehran, North Karegar Ave., P.O. Box 14395-547, Tehran (Iran); Computational Physical Sciences Research Laboratory, Department of Nano-Science, Institute for Studies in Theoretical Physics and Mathematics (IPM), P.O. Box 19395-5531, Tehran (Iran); Safari, N.; Kia, M.; Savaloni, H. [Superconductivity Research Laboratory (SRL), Department of Physics, University of Tehran, North Karegar Ave., P.O. Box 14395-547, Tehran (Iran)

2006-09-15

For surface growth simulation of YBa{sub 2}Cu{sub 3}O{sub 7} on MgO substrate, binding energies between each two different Y, Ba, Cu, O, and Mg atoms were calculated by ab initio pseudopotential density functional theory approach. Then, simulation of YBa{sub 2}Cu{sub 3}O{sub 7} growth was performed by a simple two dimensional model based on the ballistic aggregation of hard discs. By increasing the substrate temperature, the atomic layers distribution is more condensed and the nanometric surface roughness decreases. (copyright 2006 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Superficial modifications in TiO2 and Al2O3 ceramics

Directory of Open Access Journals (Sweden)

Santos Flávio de Paula

2003-01-01

Full Text Available The properties of hydrophilicity or hydrophobicity of materials are defined mainly, though not exclusively, by their composition, morphology and surface energy. In this work, titanium dioxide (TiO2 and aluminum oxide-alumina (Al2O3 ceramics prepared by uniaxial pressing were studied in terms of surface energy. The surfaces of these ceramics were treated with nitrogen plasma, using a stainless steel reactor excited by a 13,6 MHz radio frequency operating at 50 W input power and 13 Pa nitrogen pressure. The surface morphology was investigated by scanning electron microscopy (SEM analysis. Surface energy and contact angle measurements were taken using a RAMÉ-HART goniometer. These measurements were taken as function of time, over a 21-day period. The contact angle and surface energy values were found to change by almost 34% in comparison to their initial values immediately following plasma treatment. Nonetheless, the hydrophilic character of the Al2O3 and TiO2 remained constant throughout the test period.

Characterization of Al2O3 surface passivation of silicon solar cells

International Nuclear Information System (INIS)

Albadri, Abdulrahman M.

2014-01-01

A study of the passivation of silicon surface by aluminum oxide (Al 2 O 3 ) is reported. A correlation of fixed oxide charge density (Q f ) and interface trap density (D it ) on passivation efficiency is presented. Low surface recombination velocity (SRV) was obtained even by as-deposited Al 2 O 3 films and this was found to be associated to the passivation of interface states. Fourier transfer infrared spectroscopy spectra show the existence of an interfacial silicon oxide thin layer in both as-deposited and annealed Al 2 O 3 films. Q f is found positive in as-deposited films and changing to negative upon subsequent annealing, providing thus an enhancement of the passivation in p-type silicon wafers, associated to field effects. Secondary ion mass spectrometry analysis confirms the correlation between D it and hydrogen concentration at the Al 2 O 3 /Si interface. A lowest SRV of 15 cm/s was obtained after an anneal at 400 °C in nitrogen atmosphere. - Highlights: • Al 2 O 3 provides superior passivation for silicon surfaces. • Atomic layer deposition-Al 2 O 3 was deposited at a low temperature of 200 °C. • A lowest surface passivation velocity of 15 cm/s was obtained after an anneal at 400 °C in nitrogen. • As-deposited Al 2 O 3 films form very thin SiO 2 layer responsible of low interface trap densities. • High negative fixed charge density of (− 2 × 10 12 cm −2 ) was achieved upon annealing at 400 °C

Formation and surface characterization of nanostructured Al2O3 ...

Indian Academy of Sciences (India)

Administrator

Page 1. Electronic Supplementary Material. Graphical abstract. Formation and surface characterization of nanostructured Al2O3–TiO2 coatings by Vairamuthu Raj and Mohamed Sirajudeen Mumjitha. (pp 1411–1418).

A First Principles Study of H2 Adsorption on LaNiO3(001 Surfaces

Directory of Open Access Journals (Sweden)

Changchang Pan

2017-01-01

Full Text Available The adsorption of H2 on LaNiO3 was investigated using density functional theory (DFT calculations. The adsorption sites, adsorption energy, and electronic structure of LaNiO3(001/H2 systems were calculated and indicated through the calculated surface energy that the (001 surface was the most stable surface. By looking at optimized structure, adsorption energy and dissociation energy, we found that there were three types of adsorption on the surface. First, H2 molecules completely dissociate and then tend to bind with the O atoms, forming two –OH bonds. Second, H2 molecules partially dissociate with the H atoms bonding to the same O atom to form one H2O molecule. These two types are chemical adsorption modes; however, the physical adsorption of H2 molecules can also occur. When analyzing the electron structure of the H2O molecule formed by the partial dissociation of the H2 molecule and the surface O atom, we found that the interaction between H2O and the (001 surface was weaker, thus, H2O was easier to separate from the surface to create an O vacancy. On the (001 surface, a supercell was constructed to accurately study the most stable adsorption site. The results from analyses of the charge population; electron localization function; and density of the states indicated that the dissociated H and O atoms form a typical covalent bond and that the interaction between the H2 molecule and surface is mainly due to the overlap-hybridization among the H 1s, O 2s, and O 2p states. Therefore, the conductivity of LaNiO3(001/H2 is stronger after adsorption and furthermore, the conductivity of the LaNiO3 surface is better than that of the LaFeO3 surface.

Surface passivation of n-type doped black silicon by atomic-layer-deposited SiO2/Al2O3 stacks

Science.gov (United States)

van de Loo, B. W. H.; Ingenito, A.; Verheijen, M. A.; Isabella, O.; Zeman, M.; Kessels, W. M. M.

2017-06-01

Black silicon (b-Si) nanotextures can significantly enhance the light absorption of crystalline silicon solar cells. Nevertheless, for a successful application of b-Si textures in industrially relevant solar cell architectures, it is imperative that charge-carrier recombination at particularly highly n-type doped black Si surfaces is further suppressed. In this work, this issue is addressed through systematically studying lowly and highly doped b-Si surfaces, which are passivated by atomic-layer-deposited Al2O3 films or SiO2/Al2O3 stacks. In lowly doped b-Si textures, a very low surface recombination prefactor of 16 fA/cm2 was found after surface passivation by Al2O3. The excellent passivation was achieved after a dedicated wet-chemical treatment prior to surface passivation, which removed structural defects which resided below the b-Si surface. On highly n-type doped b-Si, the SiO2/Al2O3 stacks result in a considerable improvement in surface passivation compared to the Al2O3 single layers. The atomic-layer-deposited SiO2/Al2O3 stacks therefore provide a low-temperature, industrially viable passivation method, enabling the application of highly n- type doped b-Si nanotextures in industrial silicon solar cells.

Surface studies of YBa2Cu3O7-x -matching oxide substrates and interfaces

International Nuclear Information System (INIS)

Enevold Thaulov Andersen, J.

1990-11-01

Crystallographic changes as a result of heat-treatment at 700-900 deg. C are found for SrTiO 3 (100), MgO(100) and LaAlO 3 (100). The p(2x2) reconstruction of the SrTiO 3 (100) and the superstructures on MgO(100) and on LaAlO 3 (100) thus observed are suggested to be induced by segregation of impurities to the surface. The surface charge-effects which disturb electron- and photon-impact experiments with these insulators are removed by heat-treatments. Deposition of copper results in formation of copper islands on SrTiO 3 (100) and on LaAlO 3 (100). Yttrium forms islands on LaAlO 3 (100) and grows in a layer-by-layer mode on SrTiO 3 (100) and on MgO(100). An yttrium 1x1 epitaxy is observed on the MgO(100) surface, which is suggested to be an YO superstructure. Oxidation of the 1x1 Y/MgO(100) systems diminishes the charge-effects and improves all diffraction and spectroscopic measurements. This may be due to the formation of metallic states around the Fermi level when the film is oxidized. An in situ synthesized YBa 2 Cu 3 O 7 thin film on SrTiO 3 (100) compared to a thick epitaxial YBa 2 Cu 3 O 7-x (001) film on MgO(100) reveals differences in surface electronic structures but not in surface stoichiometries. (au) 18 refs

Enhancement of electrochemical performance of LiNi_1_/_3Co_1_/_3Mn_1_/_3O_2 by surface modification with MnO_2

International Nuclear Information System (INIS)

Guo, Xin; Cong, Li-Na; Zhao, Qin; Tai, Ling-Hua; Wu, Xing-Long; Zhang, Jing-Ping; Wang, Rong-Shun; Xie, Hai-Ming; Sun, Li-Qun

2015-01-01

LiNi_1_/_3Co_1_/_3Mn_1_/_3O_2 is successfully coated with MnO_2 by a chemical deposition method. The X-ray diffraction (XRD), scanning electron microscope (SEM) and high resolution transmission electron microscope (HRTEM) results demonstrate that MnO_2 forms a thin layer on the surface of LiNi_1_/_3Co_1_/_3Mn_1_/_3O_2 without destroying the crystal structure of the core material. Compared with pristine LiNi_1_/_3Co_1_/_3Mn_1_/_3O_2, the MnO_2-coated sample shows enhanced electrochemical performance especially the rate capability. Even at a current density of 750 mA g"−"1, the discharge capacity of MnO_2-coated LiNi_1_/_3Co_1_/_3Mn_1_/_3O_2 is 155.15 mAh g"−"1, while that of the pristine electrode is only 132.84 mAh g"−"1 in the range of 2.5–4.5 V. The cyclic voltammetry (CV) and X-ray photoelectron spectroscopy (XPS) curves show that the MnO_2 coating layer reacts with Li"+ during cycling, which is responsible for the higher discharge capacity of MnO_2-coated LiNi_1_/_3Co_1_/_3Mn_1_/_3O_2. Electrochemical impedance spectroscopy (EIS) results confirmed that the MnO_2 coating layer plays an important role in reducing the charge transfer resistance on the electrolyte–electrode interfaces. - Highlights: • MnO_2 coated LiNi_1_/_3Co_1_/_3Mn_1_/_3O_2 cathode material is synthesized for the first time. • MnO_2 offers available sites for insertion of extracted lithium. • The preserved surface and crystal structures results in the improved kinetics.

3D-SURFER: software for high-throughput protein surface comparison and analysis.

Science.gov (United States)

La, David; Esquivel-Rodríguez, Juan; Venkatraman, Vishwesh; Li, Bin; Sael, Lee; Ueng, Stephen; Ahrendt, Steven; Kihara, Daisuke

2009-11-01

We present 3D-SURFER, a web-based tool designed to facilitate high-throughput comparison and characterization of proteins based on their surface shape. As each protein is effectively represented by a vector of 3D Zernike descriptors, comparison times for a query protein against the entire PDB take, on an average, only a couple of seconds. The web interface has been designed to be as interactive as possible with displays showing animated protein rotations, CATH codes and structural alignments using the CE program. In addition, geometrically interesting local features of the protein surface, such as pockets that often correspond to ligand binding sites as well as protrusions and flat regions can also be identified and visualized. 3D-SURFER is a web application that can be freely accessed from: http://dragon.bio.purdue.edu/3d-surfer dkihara@purdue.edu Supplementary data are available at Bioinformatics online.

Effect of composition on properties of In2O3-Ga2O3 thin films

Science.gov (United States)

Demin, I. E.; Kozlov, A. G.

2017-06-01

The In2O3-Ga2O3 mixed oxide polycrystalline thin films with various ratios of components were obtained by pulsed laser deposition. The effect of films composition on surface morphology, electrophysical and gas sensing properties and energies of adsorption and desorption of combustible gases was studied. The films with50%In2O3-50%Ga2O3 composition showed maximum gas response (˜25 times) combined with minimum optimal working temperature (˜530 °C) as compared with the other films. The optical transmittance of the films in visible range was investigated. For 50%In2O3-50%Ga2O3 films, the transmittance is higher in comparison with the other films. The explanation of the dependency of films behaviors on their composition was presented.The In2O3-Ga2O3 films were assumed to have perspectives as gas sensing material for semiconducting gas sensors.

Surface structures and dielectric response of ultrafine BaTiO3 particles

International Nuclear Information System (INIS)

Jiang, B.; Peng, J.L.; Bursill, L.A.

1998-01-01

Characteristic differences are observed for the dielectric response and microstructures of BaTiO 3 nanoscale fine powders prepared using sol gel (SG) and steric acid gel (SAG) methods. The former exhibit a critical size below which there is no paraelectric/ferroelectric phase transition whereas BaTiO 3 prepared via the SAG route remained cubic for all conditions. Atomic resolution images of both varieties showed a high density of interesting surface steps and facets. Computer simulated images of surface structure models showed that the outer (100) surface was typically a BaO layer and that at corners and ledges the steps are typically finished with Ba+2 ions; i.e. the surfaces and steps are Ba-rich. Otherwise the surfaces were typically clean and free of amorphous layers. The relationship between the observed surfaces structures and theoretical models for size effects on the dielectric properties is discussed. (authors)

On hole spectra at YBa2Cu3O7 surfaces

International Nuclear Information System (INIS)

Calandra, C.; Manghi, F.; Minerva, T.

1989-01-01

The author present a theoretical study of the modification of the one-hole spectra induced by the surface in YBa 2 Cu 3 O 7 . Basal plane surface terminated either with Ba or CuO planes are considered. Correlation effects are included by using a Hubbard model Hamiltonian and by calculating the self-energy in the low density approximation. The results indicate that both the main bands and the satellites are sensitive to the choice of the surface

Competing reactions of selected atmospheric gases on Fe3O4 nanoparticles surfaces.

Science.gov (United States)

Eltouny, N; Ariya, Parisa A

2014-11-14

Heterogeneous reactions on atmospheric aerosol surfaces are increasingly considered important in understanding aerosol-cloud nucleation and climate change. To understand potential reactions in polluted atmospheres, the co-adsorption of NO2 and toluene to magnetite (Fe3O4i.e. FeO·Fe2O3) nanoparticles at ambient conditions was investigated for the first time. The surface area, size distribution, and morphology of Fe3O4 nanoparticles were characterized by BET method and high-resolution transmission electron microscopy. Adsorption isotherms, collected by gas chromatography with flame ionization detection, showed that the presence of NO2 decreased the adsorption of toluene. The analyses of the surface chemical composition of Fe3O4 by X-ray photoelectron spectroscopy (XPS) reveal that, upon the addition of NO2, the surface is oxidized and a contribution at 532.5 ± 0.4 eV in the O1s spectrum appears, showing that NO2 likely competes with toluene by dissociating on Fe(2+) sites and forming NO3(-). Different competing effects were observed for oxidized Fe3O4; oxidation occurred when exposed solely to NO2, whereas, the mixture of toluene and NO2 resulted in a reduction of the surface i.e. increased Fe(2+)/Fe(3+). Analyses by time of flight secondary ion mass spectrometry further suggest toluene reacts with Fe(3+) sites forming oxygenated organics. Our results indicate that on reduced magnetite, NO2 is more reactive and competes with toluene; in contrast, on oxidized Fe3O4, toluene is more reactive. Because magnetite can assume a range of oxidation ratios in the environment, different competing interactions between pollutants like NO2 and toluene could influence atmospheric processes, namely, the formation of Fe(2+) and the formation of atmospheric oxidants.

Biological Fate of Fe3O4 Core-Shell Mesoporous Silica Nanoparticles Depending on Particle Surface Chemistry

Science.gov (United States)

Rascol, Estelle; Daurat, Morgane; Da Silva, Afitz; Maynadier, Marie; Dorandeu, Christophe; Charnay, Clarence; Garcia, Marcel; Lai-Kee-Him, Joséphine; Bron, Patrick; Auffan, Mélanie; Angeletti, Bernard; Devoisselle, Jean-Marie; Guari, Yannick; Gary-Bobo, Magali; Chopineau, Joël

2017-01-01

The biological fate of nanoparticles (NPs) for biomedical applications is highly dependent of their size and charge, their aggregation state and their surface chemistry. The chemical composition of the NPs surface influences their stability in biological fluids, their interaction with proteins, and their attraction to the cell membranes. In this work, core-shell magnetic mesoporous silica nanoparticles (Fe3O4@MSN), that are considered as potential theranostic candidates, are coated with polyethylene glycol (PEG) or 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC) lipid bilayer. Their biological fate is studied in comparison to the native NPs. The physicochemical properties of these three types of NPs and their suspension behavior in different media are investigated. The attraction to a membrane model is also evaluated using a supported lipid bilayer. The surface composition of NPs strongly influences their dispersion in biological fluids mimics, protein binding and their interaction with cell membrane. While none of these types of NPs is found to be toxic on mice four days after intravenous injection of a dose of 40 mg kg−1 of NPs, their surface coating nature influences the in vivo biodistribution. Importantly, NP coated with DMPC exhibit a strong accumulation in liver and a very low accumulation in lung in comparison with nude or PEG ones. PMID:28665317

Theoretical investigation of the Fermi surfaces of La2-xSrxCuO4 and YBa2Cu3O7

International Nuclear Information System (INIS)

Antonov, V.N.; Antonov, Vl.N.; Bar'yakhtar, V.G.; Baglyuk, A.I.; Maksimov, E.G.; Nemoshkalenko, V.V.; Perlov, A.Ya.; Savrasov, S.Yu.; Uspenskii, Yu.A.

1989-01-01

A theoretical investigation is made of the shape of the Fermi surface and of the constant-energy surfaces near the Fermi energy of the La 2-x Sr x CuO 4 and YBa 2 Cu 3 O 7 oxides by a self-consistent linear muffin-tin orbital method in the atomic sphere approximation (OMTO-ASA). It is shown that the Fermi surfaces of these compounds are strongly two-dimensional. The Fermi surface of La 2-x Sr x CuO 4 is a corrugated rounded box centered at the point Λ. The Fermi surface of YBa 2 Cu 3 O 7 consists of four sheets: an electron cushion at the point Λ and three nested hole surfaces centered at the point S. The electron cushion and one of the hole surfaces are strongly corrugated along the z direction. The theoretically calculated Fermi surfaces of La 2 CuO 4 and YBa 2 Cu 3 O 7 are compared with the experimental data on electron-positron annihilation

Enhancement of polarization property of silane-modified BaTiO3 nanoparticles and its effect in increasing dielectric property of epoxy/BaTiO3 nanocomposites

Directory of Open Access Journals (Sweden)

Thi Tuyet Mai Phan

2016-03-01

Full Text Available The surface modification of synthesized nano-BaTiO3 particles was carried out using γ-aminopropyl trimethoxy silane (γ-APS in an ethanol/water solution. The modified particles were characterized by FTIR, TGA, surface charge analysis, and by dielectric constant measurement. The silane molecules were attached to the surface of BaTiO3 particles through SiOBaTiO3 bonds. The γ-APS grafted on BaTiO3 made the dielectric constant of the particles increase at frequencies ≥0.3 kHz in a wide range of temperature (25 °C–140 °C, due to the presence of NH2 groups. The dependence of the polarization vs. electrical field was measured in order to elucidate the dielectric behavior of the silane treated BaTiO3 in comparison to untreated BaTiO3. The nanocomposite based on epoxy resin containing BaTiO3 nanoparticles untreated and treated with γ-APS was also prepared and characterized. The results indicated that the γ-APS-modified BaTiO3 surfaces significantly enhanced the dielectric property of the nanocomposite.

Sorption of U(VI) in surfaces of SrTiO3

International Nuclear Information System (INIS)

Ortiz O, H.B.; Ordonez R, E.; Fernandez V, S.M.

2004-01-01

In this work is presented the physico chemical characterization and evaluation of those surface properties and of sorption of U on the SrTiO 3 like possible candidate for contention barrier in the deep geological confinement. The made studies showed that the SrTiO 3 presents maximum levels of sorption of positive nature species (mainly UO 2 2+ and UO 2 NO 3 + ). (Author)

Photocatalytic Active Bismuth Fluoride/Oxyfluoride Surface Crystallized 2Bi2O3-B2O3 Glass-Ceramics

Science.gov (United States)

Sharma, Sumeet Kumar; Singh, V. P.; Chauhan, Vishal S.; Kushwaha, H. S.; Vaish, Rahul

2018-03-01

The present article deals with 2Bi2O3-B2O3 (BBO) glass whose photocatalytic activity has been enhanced by the method of wet etching using an aqueous solution of hydrofluoric acid (HF). X-ray diffraction of the samples reveals that etching with an aqueous solution of HF leads to the formation of BiF3 and BiO0.1F2.8 phases. Surface morphology obtained from scanning electron microscopy show granular and plate-like morphology on the etched glass samples. Rhodamine 6G (Rh 6G) has been used to investigate the photocatalytic activity of the as-quenched and etched glasses. Enhanced visible light-driven photocatalytic activity was observed in HF etched glass-ceramics compared to the as-quenched BBO glass. Contact angle of the as-quenched glass was 90.2°, which decreases up to 20.02° with an increase in concentration of HF in the etching solution. Enhanced photocatalytic activity and increase in the hydrophilic nature suggests the efficient treatment of water pollutants by using the prepared surface crystallized glass-ceramics.

Surface morphology of Al0.3Ga0.7N/Al2O3-high electron mobility transistor structure.

Science.gov (United States)

Cörekçi, S; Usanmaz, D; Tekeli, Z; Cakmak, M; Ozçelik, S; Ozbay, E

2008-02-01

We present surface properties of buffer films (AIN and GaN) and Al0.3Gao.zN/Al2O3-High Electron Mobility Transistor (HEMT) structures with/without AIN interlayer grown on High Temperature (HT)-AIN buffer/Al2O3 substrate and Al2O3 substrate. We have found that the GaN surface morphology is step-flow in character and the density of dislocations was about 10(8)-10(9) cm(-2). The AFM measurements also exhibited that the presence of atomic steps with large lateral step dimension and the surface of samples was smooth. The lateral step sizes are in the range of 100-250 nm. The typical rms values of HEMT structures were found as 0.27, 0.30, and 0.70 nm. HT-AIN buffer layer can have a significant impact on the surface morphology of Al0.3Ga0.7N/Al2O3-HEMT structures.

Facile synthesis of Fe3O4@PDA core-shell microspheres functionalized with various metal ions: A systematic comparison of commonly-used metal ions for IMAC enrichment.

Science.gov (United States)

Jiang, Jiebing; Sun, Xueni; Li, Yan; Deng, Chunhui; Duan, Gengli

2018-02-01

Metal ions differed greatly in affinity towards phosphopeptides, and thus it is essential to systematically compare the phosphopeptides enrichment ability of different metal ions usually used in the IMAC techniques. In this work, for the first time, eight metal ions, including Nb 5+ , Ti 4+ , Zr 4+ , Ga 3+ , Y 3+ , In 3+ , Ce 4+ , Fe 3+ , were immobilized on the polydopamine (PDA)-coated Fe 3 O 4 (denoted as Fe 3 O 4 @PDA-M n+ ), and systematically compared by the real biosamples, in addition to standard phosphopeptides. Fe 3 O 4 microspheres were synthesized via the solvothermal reaction, followed by self-polymerization of dopamine on the surface. Then through taking advantage of the hydroxyl and amino group of PDA, the eight metal ions were easily adhered to the surface of Fe 3 O 4 @PDA. After characterization, the resultant Fe 3 O 4 @PDA-M n+ microspheres were applied to phosphopeptides enrichment based on the binding affinity between metal ions and phosphopeptides. According to the results, different metal ions presented diverse phosphopeptides enrichment efficiency in terms of selectivity, sensitivity and the enrichment ability from real complex samples, and Fe 3 O 4 @PDA-Nb 5+ and Fe 3 O 4 @PDA-Ti 4+ showed obvious advantages of the phosphopeptides enrichment effect after the comparison. This systematic comparison may provide certain reference for the use and development of IMAC materials in the future. Copyright © 2017 Elsevier B.V. All rights reserved.

NH4(+) Resides Inside the Water 20-mer Cage As Opposed to H3O(+), Which Resides on the Surface: A First Principles Molecular Dynamics Simulation Study.

Science.gov (United States)

Willow, Soohaeng Yoo; Singh, N Jiten; Kim, Kwang S

2011-11-08

Experimental vibrational predissociation spectra of the magic NH4(+)(H2O)20 clusters are close to those of the magic H3O(+)(H2O)20 clusters. It has been assumed that the geometric features of NH4(+)(H2O)20 clusters might be close to those of H3O(+)(H2O)20 clusters, in which H3O(+) resides on the surface. Car-Parrinello molecular dynamics simulations in conjunction with density functional theory calculations are performed to generate the infrared spectra of the magic NH4(+)(H2O)20 clusters. In comparison with the experimental vibrational predissociation spectra of NH4(+)(H2O)20, we find that NH4(+) is inside the cage structure of NH4(+)(H2O)20 as opposed to on the surface structure. This shows a clear distinction between the structures of NH4(+)(H2O)20 and H3O(+)(H2O)20 as well as between the hydration phenomena of NH4(+) and H3O(+).

Graphene assisted effective hole-extraction on In2O3:H/CH3NH3PbI3 interface: Studied by modulated surface spectroscopy

Science.gov (United States)

Vinoth Kumar, Sri Hari Bharath; Muydinov, Ruslan; Kol'tsova, Tat‘yana; Erfurt, Darja; Steigert, Alexander; Tolochko, Oleg; Szyszka, Bernd

2018-01-01

Charge separation in CH3NH3PbI3 (MAPbI3) films deposited on a hydrogen doped indium oxide (In2O3:H) photoelectrode was investigated by modulated surface photovoltage (SPV) spectroscopy in a fixed capacitor arrangement. It was found that In2O3:H reproducibly extracts photogenerated-holes from MAPbI3 films. The oxygen-plasma treatment of the In2O3:H surface is suggested to be a reason for this phenomenon. Introducing graphene interlayer increased charge separation nearly 6 times as compared to that on the In2O3:H/MAPbI3 interface. Furthermore, it is confirmed by SPV spectroscopy that the defects of the MAPbI3 interface are passivated by graphene.

On possibility of BaCeO3 production when depositing YBa2Cu3O7-χ films on a cerium oxide surface

International Nuclear Information System (INIS)

Mashtakov, A.D.; Kotelyanskij, I.M.; Luzanov, V.A.; Mozhaev, P.B.; Ovsyannikov, G.A.; Bdikin, I.D.

1997-01-01

Consideration is given to experimental results of investigation into crystallographic parameters of hetero-structural (1102)Al 2 O 3 /(001)CeO 2 (001)YBa 2 Cu 3 O 7-χ films, prepared by the method of cathode sputtering at substrate temperature, equal to 600-800 deg C. It is shown that main limitation for precipitation temperature of YBa 2 Cu 3 O 7-χ film on CeO 2 surface is caused by chemical interaction of YBa 2 Cu 3 O 7-χ with CeO 2 with formation of polycrystalline BaCeO 3 layer

Deposition temperature dependence of material and Si surface passivation properties of O3-based atomic layer deposited Al2O3-based films and stacks

International Nuclear Information System (INIS)

Bordihn, Stefan; Mertens, Verena; Müller, Jörg W.; Kessels, W. M. M.

2014-01-01

The material composition and the Si surface passivation of aluminum oxide (Al 2 O 3 ) films prepared by atomic layer deposition using Al(CH 3 ) 3 and O 3 as precursors were investigated for deposition temperatures (T Dep ) between 200 °C and 500 °C. The growth per cycle decreased with increasing deposition temperature due to a lower Al deposition rate. In contrast the material composition was hardly affected except for the hydrogen concentration, which decreased from [H] = 3 at. % at 200 °C to [H]  2 O 3 /SiN x stacks complemented the work and revealed similar levels of surface passivation as single-layer Al 2 O 3 films, both for the chemical and field-effect passivation. The fixed charge density in the Al 2 O 3 /SiN x stacks, reflecting the field-effect passivation, was reduced by one order of magnitude from 3·10 12  cm −2 to 3·10 11  cm −2 when T Dep was increased from 300 °C to 500 °C. The level of the chemical passivation changed as well, but the total level of the surface passivation was hardly affected by the value of T Dep . When firing films prepared at of low T Dep , blistering of the films occurred and this strongly reduced the surface passivation. These results presented in this work demonstrate that a high level of surface passivation can be achieved for Al 2 O 3 -based films and stacks over a wide range of conditions when the combination of deposition temperature and annealing or firing temperature is carefully chosen

Structure and electronic properties of graphene on ferroelectric LiNbO{sub 3} surface

Energy Technology Data Exchange (ETDEWEB)

Ding, Jun, E-mail: dingjun@haue.edu.cn [College of Science, Henan University of Engineering, Zhengzhou 451191 (China); Wen, LiWei; Li, HaiDong [College of Science, Henan University of Engineering, Zhengzhou 451191 (China); Zhang, Ying, E-mail: yingzhang@bnu.edu.cn [Department of Physics, Beijing Normal University, Beijing 100875 (China)

2017-05-25

Highlights: • Interface structure of graphene on O terminated LiNbO{sub 3} surface. • Asymmetry gap around Dirac point. • Berry phase calculations confirm a valley Hall effect. - Abstract: We investigate the structural and electronic properties of graphene on the O terminated LiNbO{sub 3}(001) surface by density functional theory simulations. We observe that the first graphene layer is covalent bonded with the surface O atoms and buckles a lot. While considering second layer graphene upon the first layer, it almost recovers the planar structure and the interface interaction breaks the AB sublattice symmetry which leads to a valley Hall effect. Our results reveal the interface structure of graphene-ferroelectric heterostructure and provide the way for valleytronic applications with graphene.

Electronic and surface properties of Ga-doped In{sub 2}O{sub 3} ceramics

Energy Technology Data Exchange (ETDEWEB)

Regoutz, A., E-mail: a.regoutz@imperial.ac.uk [Department of Chemistry, Inorganic Chemistry Laboratory, University of Oxford, South Parks Road, Oxford OX1 3QR (United Kingdom); Egdell, R.G. [Department of Chemistry, Inorganic Chemistry Laboratory, University of Oxford, South Parks Road, Oxford OX1 3QR (United Kingdom); Morgan, D.J. [Cardiff Catalysis Institute (CCI), School of Chemistry, Cardiff University, Park Place, Cardiff, CF10 3AT (United Kingdom); Palgrave, R.G. [Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ (United Kingdom); Téllez, H.; Skinner, S.J.; Payne, D.J. [Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom); Watson, G.W. [School of Chemistry and CRANN, Trinity College Dublin, Dublin 2 (Ireland); Scanlon, D.O. [University College London, Kathleen Lonsdale Materials Chemistry, Department of Chemistry, 20 Gordon Street, London WC1H 0AJ (United Kingdom); Diamond Light Source Ltd., Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire OX11 0DE (United Kingdom)

2015-09-15

Graphical abstract: - Highlights: • The solubility limit of Ga in In{sub 2}O{sub 3} was established to be around 6%. • Ga doping causes a reduction in band gap although the band gap of Ga{sub 2}O{sub 3} is larger than that of In{sub 2}O{sub 3}. • The reduction in band gap is attributed to the role of lone pairs at surfaces and grain boundaries. • A pronounced surface segregation of Ga is observed. - Abstract: The limit of solubility of Ga{sub 2}O{sub 3} in the cubic bixbyite In{sub 2}O{sub 3} phase was established by X-ray diffraction and Raman spectroscopy to correspond to replacement of around 6% of In cations by Ga for samples prepared at 1250 °C. Density functional theory calculations suggest that Ga substitution should lead to widening of the bulk bandgap, as expected from the much larger gap of Ga{sub 2}O{sub 3} as compared to In{sub 2}O{sub 3}. However both diffuse reflectance spectroscopy and valence band X-ray photoemission reveal an apparent narrowing of the gap with Ga doping. It is tentatively concluded that this anomaly arises from introduction of Ga{sup +} surface lone pair states at the top of the valence band and structure at the top of the valence band in Ga-segregated samples is assigned to these lone pair states. In addition photoemission reveals a broadening of the valence band edge. Core X-ray photoemission spectra and low energy ion scattering spectroscopy both reveal pronounced segregation of Ga to the ceramic surface, which may be linked to both relief of strain in the bulk and the preferential occupation of surface sites by lone pair cations. Surprisingly Ga segregation is not accompanied by the development of chemically shifted structure in Ga 2p core XPS associated with Ga{sup +}. However experiments on ion bombarded Ga{sub 2}O{sub 3}, where a shoulder at the top edge of the valence band spectra provide a clear signature of Ga{sup +} at the surface, show that the chemical shift between Ga{sup +} and Ga{sup 3+} is too small to be

First principles study of elemental mercury (Hg0) adsorption on low index CoMnO3 surfaces

International Nuclear Information System (INIS)

Ji, Wenchao; Su, Pingru; Tang, Qingli; Cheng, Zhiwen; Shen, Zhemin; Fan, Maohong

2017-01-01

Highlights: • Hg 0 adsorption on low index CoMnO 3 surface was predicted by DFT method. • Hg 0 is adsorbed on the CoMnO 3 surface with chemisorption interaction. • Hg 0 has highest adsorption energy on CoMnO 3 (1 0 0) surface with Hg-Mn mechanism. • The electron transfer of Hg 0 has positive relationship with adsorption energy. - Abstract: The density functional theory (DFT) is applied to predict elemental mercury (Hg 0 ) adsorption on CoMnO 3 surface for the first time. GGA/PBE functional were selected to determine the potential Hg 0 capture mechanisms. The results show that Hg 0 has good affinity with CoMnO 3 surfaces with chemical adsorption. The adsorption energy of Hg 0 -CoMnO 3 (1 0 0), Hg 0 -CoMnO 3 (1 0 1) and Hg 0 -CoMnO 3 (1 1 0) are −85.225, −72.305 and −70.729 kJ/mol, respectively. The Hg-Mn and Hg-Co mechanisms were revealed on low index surfaces. Hg 0 was oxidized to its valence state of 0.236 on Mn site in CoMnO 3 (1 0 0) surface. The Hg-Co interaction mechanism occurred on Hg 0 -CoMnO 3 (1 0 1) and Hg 0 -CoMnO 3 (1 1 0) with 0.209e − and 0.189e − transformation, respectively. The PDOS analysis shows that Hg-Mn interaction depends on the hybridization of Hg(s- and d-orbitals) and Mn (s-, p- and d- orbitals). However, Hg-Co interaction stems from s- and d- orbitals of Hg, which only overlapping with d- and p- orbital of Co. Both the adsorption energy and electronic structure analysis indicated that CoMnO 3 catalyst performed excellent in Hg 0 oxidation. Exposing CoMnO 3 (1 0 0) is most favorable in Hg 0 control, which provides theoretical instruction on certain crystal plane synthesis in experiment.

Well-Defined Surface Species [(≡Si - O -)W(=O)Me3] Prepared by Direct Methylation of [(≡Si - O -)W(=O)Cl3], a Catalyst for Cycloalkane Metathesis and Transformation of Ethylene to Propylene

KAUST Repository

Hamieh, Ali Imad Ali

2015-04-03

The silica-supported tungsten oxo-trimethyl complex [(≡Si - O -)W(=O)Me3] was synthesized using a novel SOMC synthetic approach. By grafting the inexpensive stable compound WOCl4 on the surface of silica, partially dehydroxylated at 700 °C (SiO2-700), a well-defined monopodal surface complex [(≡Si - O -)W(=O)Cl3] was produced. The supported complex directly methylated with ZnMe2 and transformed into [(≡Si - O -)W(=O)Me3], which we fully characterized by microanalysis, IR, mass balance and SS NMR (1H, 13C, 1H-13C HETCOR, 1H-1H DQ and TQ). [(≡Si - O)W(=O)Me3] has two conformational isomers on the surface at room temperature. The conversion of one to the other was observed at 318 K by variable-temperature 13C CP/MAS and 1H spin echo MAS solid-state NMR; this was also confirmed by NMR and DFT calculations. [(≡Si - O)W(=O)Me3] was found to be active in cyclooctane metathesis and to have a wide distribution range in ring-contracted and ring-expanded products. In addition, [(≡Si - O)W(=O)Me3] proved to be highly active for selective transformation of ethylene to propylene compared to other silica-supported organometallic complexes. (Chemical Equation Presented). © 2015 American Chemical Society.

Well-Defined Surface Species [(≡Si - O -)W(=O)Me3] Prepared by Direct Methylation of [(≡Si - O -)W(=O)Cl3], a Catalyst for Cycloalkane Metathesis and Transformation of Ethylene to Propylene

KAUST Repository

Hamieh, Ali Imad Ali; Chen, Yin; Abdel-Azeim, Safwat; Abou-Hamad, Edy; Goh, Li Min Serena; Samantaray, Manoja; Dey, Raju; Cavallo, Luigi; Basset, Jean-Marie

2015-01-01

The silica-supported tungsten oxo-trimethyl complex [(≡Si - O -)W(=O)Me3] was synthesized using a novel SOMC synthetic approach. By grafting the inexpensive stable compound WOCl4 on the surface of silica, partially dehydroxylated at 700 °C (SiO2-700), a well-defined monopodal surface complex [(≡Si - O -)W(=O)Cl3] was produced. The supported complex directly methylated with ZnMe2 and transformed into [(≡Si - O -)W(=O)Me3], which we fully characterized by microanalysis, IR, mass balance and SS NMR (1H, 13C, 1H-13C HETCOR, 1H-1H DQ and TQ). [(≡Si - O)W(=O)Me3] has two conformational isomers on the surface at room temperature. The conversion of one to the other was observed at 318 K by variable-temperature 13C CP/MAS and 1H spin echo MAS solid-state NMR; this was also confirmed by NMR and DFT calculations. [(≡Si - O)W(=O)Me3] was found to be active in cyclooctane metathesis and to have a wide distribution range in ring-contracted and ring-expanded products. In addition, [(≡Si - O)W(=O)Me3] proved to be highly active for selective transformation of ethylene to propylene compared to other silica-supported organometallic complexes. (Chemical Equation Presented). © 2015 American Chemical Society.

Surface chemical and electronic properties of In{sub 2}O{sub 3} and In{sub 2}O{sub 3-x} nanoparticles for ozone detection

Energy Technology Data Exchange (ETDEWEB)

Himmerlich, Marcel; Krischok, Stefan [Institut fuer Physik and Institut fuer Mikro- und Nanotechnologien, TU Ilmenau, PF 100565, 98684 Ilmenau (Germany); Wang, Chunyu; Cimalla, Volker; Ambacher, Oliver [Fraunhofer-Institut fuer Angewandte Festkoerperphysik, Tullastr. 72, 79108 Freiburg im Breisgau (Germany)

2012-07-01

The electrical properties of indium oxide nanoparticle films can be tuned by variation of growth temperature as well as rapid thermal annealing, UV-irradiation and ozone-induced oxidation. The high O{sub 3} sensitivity of indium oxide thin films is strongly linked to their structural and electronic properties. Especially, the alteration of the surface electron accumulation plays an important role in the change of the film resistivity upon O{sub 3} interaction and UV-induced regeneration. We analyse the changes of indium oxide surface properties with respect to varying crystallinity using AFM, XPS and UPS. Compared to stoichiometric In{sub 2}O{sub 3} thin films, indium oxide nanoparticles exhibit a high oxygen deficiency and hence a high defect density at the nanoparticle surface. After growth, these defects are saturated by hydrocarbons due to the incomplete decomposition of precursors during low temperature MOCVD. The defects and the changed stoichiometry have impact on the surface band alignment. Upon ozone-induced oxidation and UV photoreduction a reversible change in band bending, surface dipole and O adsorption density is found and will be discussed in context with electron transport characteristics and thermal properties.

Characteristics of surface O3 over Qinghai Lake area in Northeast Tibetan Plateau, China

International Nuclear Information System (INIS)

Shen, Zhenxing; Cao, Junji; Zhang, Leiming; Zhao, Zhuzi; Dong, Jungang; Wang, Linqing; Wang, Qiyuan; Li, Guohui; Liu, Suixin; Zhang, Qian

2014-01-01

Surface O 3 was monitored continuously during Aug. 12, 2010 to Jul. 21, 2011 at a high elevation site (3200 m above sea level) in Qinghai Lake area (36°58′37″N, 99°53′56″E) in Northeast Tibetan Plateau, China. Daily average O 3 ranged from 21.8 ppbv to 65.3 ppbv with an annual average of 41.0 ppbv. Seasonal average of O 3 followed a decreasing order of summer > autumn > spring > winter. Diurnal variations of O 3 showed low concentrations during daytime and high concentrations during late night and early morning. An intensive campaign was also conducted during Aug. 13–31, 2010 to investigate correlations between meteorological or chemical conditions and O 3 . It was found that O 3 was poorly correlated with solar radiation due to the insufficient NO x in the ambient air, thus limiting O 3 formation under strong solar radiation. In contrast, high O 3 levels always coincided with strong winds, suggesting that stratospheric O 3 and long range transport might be the main sources of O 3 in this rural area. Back-trajectory analysis supported this hypothesis and further indicated the transport of air masses from northwest, northeast and southeast directions. - Highlights: • Surface O 3 was measured in Qinghai Lake area in Northeast Tibetan Plateau, China. • The O 3 chemical formation was under a strong NOx-limited in Qinghai Lake areas. • Stratospheric O 3 and transport might be the main sources of O 3 in this area

Comparison of Growth and the Cytokines Induced by Pathogenic Yersinia enterocolitica Bio-Serotypes 3/O: 3 and 2/O: 9.

Science.gov (United States)

Yang, Haoshu; Gu, Wenpeng; Qiu, Haiyan; Sun, Guixiang; Liang, Junrong; Li, Kewei; Xiao, Yuchun; Duan, Ran; Jing, Huaiqi; Wang, Xin

2017-01-01

Pathogenic Yersinia enterocolitica is widely distributed in China where the primary bio-serotypes are 3/O: 3 and 2/O: 9. Recently, the distribution of 2/O: 9 strains are being gradually replaced by 3/O: 3 strains where presently 3/O: 3 strains are the major pathogenic Y. enterocolitica in China. To identify the growth conditions and cytokines induced by Y. enterocolitica and providing some clues for this shift, we performed competitive growth in vitro and in vivo for these two bio-serotype strains; and we also compared the cytokines induced by them in infected BALB/C mice. We found 2/O: 9 strains grew more in vitro , while 3/O: 3 strains grew more in vivo regardless of using single cultures or mixed cultures. The cytokines induced by the two strains were similar: interleukin-6 (IL-6), IL-9, IL-13, granulocyte colony-stimulating factor (G-CSF), chemokines (KC), monocyte chemotactic protein 1 (MCP-1), macrophage inflammation protein-1α (MIP-1α), tumor necrosis factor-α (TNF-α), and RANTES were statistically up-regulated upon activation of normal T cells compared to the control. The cytokine values were higher in mixed infections than in single infections except for IL-6, G-CSF, and KC. The data illustrated the different growth of pathogenic Y. enterocolitica bio-serotype 3/O: 3 and 2/O: 9 in vitro and in vivo , and the cytokine changes induced by the two strains in infected BALB/C mice. The growth comparisons of two strains maybe reflect the higher pathogenic ability or resistance to host immune response for Y. enterocolitica bio-serotype 3/O: 3 and maybe it as one of the reason for bacteria shift.

Comparison of Growth and the Cytokines Induced by Pathogenic Yersinia enterocolitica Bio-Serotypes 3/O: 3 and 2/O: 9

Directory of Open Access Journals (Sweden)

Haoshu Yang

2017-05-01

Full Text Available Pathogenic Yersinia enterocolitica is widely distributed in China where the primary bio-serotypes are 3/O: 3 and 2/O: 9. Recently, the distribution of 2/O: 9 strains are being gradually replaced by 3/O: 3 strains where presently 3/O: 3 strains are the major pathogenic Y. enterocolitica in China. To identify the growth conditions and cytokines induced by Y. enterocolitica and providing some clues for this shift, we performed competitive growth in vitro and in vivo for these two bio-serotype strains; and we also compared the cytokines induced by them in infected BALB/C mice. We found 2/O: 9 strains grew more in vitro, while 3/O: 3 strains grew more in vivo regardless of using single cultures or mixed cultures. The cytokines induced by the two strains were similar: interleukin-6 (IL-6, IL-9, IL-13, granulocyte colony-stimulating factor (G-CSF, chemokines (KC, monocyte chemotactic protein 1 (MCP-1, macrophage inflammation protein-1α (MIP-1α, tumor necrosis factor-α (TNF-α, and RANTES were statistically up-regulated upon activation of normal T cells compared to the control. The cytokine values were higher in mixed infections than in single infections except for IL-6, G-CSF, and KC. The data illustrated the different growth of pathogenic Y. enterocolitica bio-serotype 3/O: 3 and 2/O: 9 in vitro and in vivo, and the cytokine changes induced by the two strains in infected BALB/C mice. The growth comparisons of two strains maybe reflect the higher pathogenic ability or resistance to host immune response for Y. enterocolitica bio-serotype 3/O: 3 and maybe it as one of the reason for bacteria shift.

Comparison of modification strategies towards enhanced charge carrier separation and photocatalytic degradation activity of metal oxide semiconductors (TiO2, WO3 and ZnO)

Science.gov (United States)

Kumar, S. Girish; Rao, K. S. R. Koteswara

2017-01-01

Metal oxide semiconductors (TiO2, WO3 and ZnO) finds unparalleled opportunity in wastewater purification under UV/visible light, largely encouraged by their divergent admirable features like stability, non-toxicity, ease of preparation, suitable band edge positions and facile generation of active oxygen species in the aqueous medium. However, the perennial failings of these photocatalysts emanates from the stumbling blocks like rapid charge carrier recombination and meager visible light response. In this review, tailoring the surface-bulk electronic structure through the calibrated and veritable approaches such as impurity doping, deposition with noble metals, sensitizing with other compounds (dyes, polymers, inorganic complexes and simple chelating ligands), hydrogenation process (annealing under hydrogen atmosphere), electronic integration with other semiconductors, modifying with carbon nanostructures, designing with exposed facets and tailoring with hierarchical morphologies to overcome their critical drawbacks are summarized. Taking into account the materials intrinsic properties, the pros and cons together with similarities and striking differences for each strategy in specific to TiO2, WO3 & ZnO are highlighted. These subtlety enunciates the primacy for improving the structure-electronic properties of metal oxides and credence to its fore in the practical applications. Future research must focus on comparing the performances of ZnO, TiO2 and WO3 in parallel to get insight into their photocatalytic behaviors. Such comparisons not only reveal the changed surface-electronic structure upon various modifications, but also shed light on charge carrier dynamics, free radical generation, structural stability and compatibility for photocatalytic reactions. It is envisioned that these cardinal tactics have profound implications and can be replicated to other semiconductor photocatalysts like CeO2, In2O3, Bi2O3, Fe2O3, BiVO4, AgX, BiOX (X = Cl, Br & I), Bi2WO6, Bi2MoO6

Surface Reactivity of Li2MnO3: First-Principles and Experimental Study.

Science.gov (United States)

Quesne-Turin, Ambroise; Flahaut, Delphine; Croguennec, Laurence; Vallverdu, Germain; Allouche, Joachim; Charles-Blin, Youn; Chotard, Jean-Noël; Ménétrier, Michel; Baraille, Isabelle

2017-12-20

This article deals with the surface reactivity of (001)-oriented Li 2 MnO 3 crystals investigated from a multitechnique approach combining material synthesis, X-ray photoemission spectroscopy (XPS), scanning electron microscopy, Auger electron spectroscopy, and first-principles calculations. Li 2 MnO 3 is considered as a model compound suitable to go further in the understanding of the role of tetravalent manganese atoms in the surface reactivity of layered lithium oxides. The knowledge of the surface properties of such materials is essential to understand the mechanisms involved in parasitic phenomena responsible for early aging or poor storage performances of lithium-ion batteries. The surface reactivity was probed through the adsorption of SO 2 gas molecules on large Li 2 MnO 3 crystals to be able to focus the XPS beam on the top of the (001) surface. A chemical mapping and XPS characterization of the material before and after SO 2 adsorption show in particular that the adsorption is homogeneous at the micro- and nanoscale and involves Mn reduction, whereas first-principles calculations on a slab model of the surface allow us to conclude that the most energetically favorable species formed is a sulfate with charge transfer implying reduction of Mn.

VOPcPhO:P3HT composite micro-structures with nano-porous surface morphology

Energy Technology Data Exchange (ETDEWEB)

Azmer, Mohamad Izzat [Low Dimensional Materials Research Centre (LDMRC), Department of Physics, Faculty of Science, University of Malaya, 50603 Kuala Lumpur (Malaysia); Ahmad, Zubair, E-mail: zubairtarar@qu.edu.qa [Center for Advanced Materials (CAM), Qatar University, P. O. Box 2713, Doha (Qatar); Sulaiman, Khaulah, E-mail: khaulah@um.edu.my [Low Dimensional Materials Research Centre (LDMRC), Department of Physics, Faculty of Science, University of Malaya, 50603 Kuala Lumpur (Malaysia); Touati, Farid [Department of Electrical Engineering, College of Engineering, Qatar University, P. O. Box 2713, Doha (Qatar); Bawazeer, Tahani M. [Department of Chemistry, Faculty of Applied Science, Umm Al-Qura University, Makkah (Saudi Arabia); Alsoufi, Mohammad S. [Mechanical Engineering Department, College of Engineering and Islamic Architecture, Umm Al-Qura University, Makkah (Saudi Arabia)

2017-03-31

Highlights: • VOPcPhO:P3HT micro-structures with nano-porous surface morphology have been formed. • Multidimensional structures have been formed by electro-spraying technique. • The electro-sprayed films are very promising for the humidity sensors. - Abstract: In this paper, composite micro-structures of Vanadyl 2,9,16,23-tetraphenoxy-29H,31H-phthalocyanine) (VOPcPhO) and Poly (3-hexylthiophene-2,5-diyl) (P3HT) complex with nano-porous surface morphology have been developed by electro-spraying technique. The structural and morphological characteristics of the VOPcPhO:P3HT composite films have been studied by field emission scanning electron microscopy (FESEM) and atomic force microscopy (AFM). The multidimensional VOPcPhO:P3HT micro-structures formed by electro-spraying with nano-porous surface morphology are very promising for the humidity sensors due to the pore sizes in the range of micro to nano-meters scale. The performance of the VOPcPhO:P3HT electro-sprayed sensor is superior in term of sensitivity, hysteresis and response/recovery times as compared to the spin-coated one. The electro-sprayed humidity sensor exhibits ∼3 times and 0.19 times lower hysteresis in capacitive and resistive mode, respectively, as compared to the spin-coated humidity sensor.

Enhanced photoelectrochemical and photocatalytic activity of WO3-surface modified TiO2 thin film

Science.gov (United States)

Qamar, Mohammad; Drmosh, Qasem; Ahmed, Muhammad I.; Qamaruddin, Muhammad; Yamani, Zain H.

2015-02-01

Development of nanostructured photocatalysts for harnessing solar energy in energy-efficient and environmentally benign way remains an important area of research. Pure and WO3-surface modified thin films of TiO2 were prepared by magnetron sputtering on indium tin oxide glass, and photoelectrochemical and photocatalytic activities of these films were studied. TiO2 particles were <50 nm, while deposited WO3 particles were <20 nm in size. An enhancement in the photocurrent was observed when the TiO2 surface was modified WO3 nanoparticles. Effect of potential, WO3 amount, and radiations of different wavelengths on the photoelectrochemical activity of TiO2 electrodes was investigated. Photocatalytic activity of TiO2 and WO3-modified TiO2 for the decolorization of methyl orange was tested.

Surface characterization of poly(methylmethacrylate) based nanocomposite thin films containing Al2O3 and TiO2 nanoparticles

International Nuclear Information System (INIS)

Lewis, S.; Haynes, V.; Wheeler-Jones, R.; Sly, J.; Perks, R.M.; Piccirillo, L.

2010-01-01

Poly(methylmethacrylate) (PMMA) based nanocomposite electron beam resists have been demonstrated by spin coating techniques. When TiO 2 and Al 2 O 3 nanoparticles were directly dispersed into the PMMA polymer matrix, the resulting nanocomposites produced poor quality films with surface roughnesses of 322 and 402 nm respectively. To improve the surface of the resists, the oxide nanoparticles were encapsulated in toluene and methanol. Using the zeta potential parameter, it was found that the stabilities of the toluene/oxide nanoparticle suspensions were 7.7 mV and 19.4 mV respectively, meaning that the suspension was not stable. However, when the TiO 2 and Al 2 O 3 nanoparticles were encapsulated in methanol the zeta potential parameter was 31.9 mV and 39.2 mV respectively. Therefore, the nanoparticle suspension was stable. This method improved the surface roughness of PMMA based nanocomposite thin films by a factor of 6.6 and 6.4, when TiO 2 and Al 2 O 3 were suspended in methanol before being dispersed into the PMMA polymer.

Nanocomposites of ferroelectric polymers with surface-hydroxylated BaTiO 3 nanoparticles for energy storage applications

KAUST Repository

Almadhoun, Mahmoud Nassar Mahmoud

2012-01-01

A facile surface hydroxylation treatment using hydrogen peroxide to modify the surface of BaTiO 3 nanofillers dispersed in a ferroelectric copolymer host has been investigated. We demonstrate that the surface functionalization of the BaTiO 3 nanofillers (<100 nm) with hydroxyl groups results in as much as two orders of magnitude reduction in the leakage current of nanocomposite thin-film capacitors. This reduction is observed concurrently with the enhancement of the effective permittivity and breakdown strength of the thin-film nanocomposites. Surface modified BaTiO 3 particles display better dispersion within the polymer matrix, resulting in enhanced relative permittivity and reduced dielectric loss. The dielectric behavior of the nanocomposite films containing up to 30 vol.% BaTiO 3 agreed well with the Bruggeman model. These results demonstrate the potential of facile surface hydroxylation of nanoparticles towards the fabrication of higher energy-density nanocomposites. © 2012 The Royal Society of Chemistry.

Steam reforming of ethanol over Co3O4–Fe2O3 mixed oxides

KAUST Repository

Abdelkader, A.

2013-05-03

Co3O4, Fe2O3 and a mixture of the two oxides Co-Fe (molar ratio of Co3O4/Fe 2O3 = 0.67 and atomic ratio of Co/Fe = 1) were prepared by the calcination of cobalt oxalate and/or iron oxalate salts at 500 C for 2 h in static air using water as a solvent/dispersing agent. The catalysts were studied in the steam reforming of ethanol to investigate the effect of the partial substitution of Co3O4 with Fe2O 3 on the catalytic behaviour. The reforming activity over Fe 2O3, while initially high, underwent fast deactivation. In comparison, over the Co-Fe catalyst both the H2 yield and stability were higher than that found over the pure Co3O4 or Fe 2O3 catalysts. DRIFTS-MS studies under the reaction feed highlighted that the Co-Fe catalyst had increased amounts of adsorbed OH/water; similar to Fe2O3. Increasing the amount of reactive species (water/OH species) adsorbed on the Co-Fe catalyst surface is proposed to facilitate the steam reforming reaction rather than decomposition reactions reducing by-product formation and providing a higher H2 yield. © Copyright © 2012, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.

Oxidation precursor dependence of atomic layer deposited Al2O3 films in a-Si:H(i)/Al2O3 surface passivation stacks.

Science.gov (United States)

Xiang, Yuren; Zhou, Chunlan; Jia, Endong; Wang, Wenjing

2015-01-01

In order to obtain a good passivation of a silicon surface, more and more stack passivation schemes have been used in high-efficiency silicon solar cell fabrication. In this work, we prepared a-Si:H(i)/Al2O3 stacks on KOH solution-polished n-type solar grade mono-silicon(100) wafers. For the Al2O3 film deposition, both thermal atomic layer deposition (T-ALD) and plasma enhanced atomic layer deposition (PE-ALD) were used. Interface trap density spectra were obtained for Si passivation with a-Si films and a-Si:H(i)/Al2O3 stacks by a non-contact corona C-V technique. After the fabrication of a-Si:H(i)/Al2O3 stacks, the minimum interface trap density was reduced from original 3 × 10(12) to 1 × 10(12) cm(-2) eV(-1), the surface total charge density increased by nearly one order of magnitude for PE-ALD samples and about 0.4 × 10(12) cm(-2) for a T-ALD sample, and the carrier lifetimes increased by a factor of three (from about 10 μs to about 30 μs). Combining these results with an X-ray photoelectron spectroscopy analysis, we discussed the influence of an oxidation precursor for ALD Al2O3 deposition on Al2O3 single layers and a-Si:H(i)/Al2O3 stack surface passivation from field-effect passivation and chemical passivation perspectives. In addition, the influence of the stack fabrication process on the a-Si film structure was also discussed in this study.

Interfacial B-site atomic configuration in polar (111) and non-polar (001) SrIrO3/SrTiO3 heterostructures

Science.gov (United States)

Anderson, T. J.; Zhou, H.; Xie, L.; Podkaminer, J. P.; Patzner, J. J.; Ryu, S.; Pan, X. Q.; Eom, C. B.

2017-09-01

The precise control of interfacial atomic arrangement in ABO3 perovskite heterostructures is paramount, particularly in cases where the subsequent electronic properties of the material exhibit geometrical preferences along polar crystallographic directions that feature inevitably complex surface reconstructions. Here, we present the B-site interfacial structure in polar (111) and non-polar (001) SrIrO3/SrTiO3 interfaces. The heterostructures were examined using scanning transmission electron microscopy and synchrotron-based coherent Bragg rod analysis. Our results reveal the preference of B-site intermixing across the (111) interface due to the polarity-compensated SrTiO3 substrate surface prior to growth. By comparison, the intermixing at the non-polar (001) interface is negligible. This finding suggests that the intermixing may be necessary to mitigate epitaxy along heavily reconstructed and non-stoichiometric (111) perovskite surfaces. Furthermore, this preferential B-site configuration could allow the geometric design of the interfacial perovskite structure and chemistry to selectively engineer the correlated electronic states of the B-site d-orbital.

Interfacial B-site atomic configuration in polar (111 and non-polar (001 SrIrO3/SrTiO3 heterostructures

Directory of Open Access Journals (Sweden)

T. J. Anderson

2017-09-01

Full Text Available The precise control of interfacial atomic arrangement in ABO3 perovskite heterostructures is paramount, particularly in cases where the subsequent electronic properties of the material exhibit geometrical preferences along polar crystallographic directions that feature inevitably complex surface reconstructions. Here, we present the B-site interfacial structure in polar (111 and non-polar (001 SrIrO3/SrTiO3 interfaces. The heterostructures were examined using scanning transmission electron microscopy and synchrotron-based coherent Bragg rod analysis. Our results reveal the preference of B-site intermixing across the (111 interface due to the polarity-compensated SrTiO3 substrate surface prior to growth. By comparison, the intermixing at the non-polar (001 interface is negligible. This finding suggests that the intermixing may be necessary to mitigate epitaxy along heavily reconstructed and non-stoichiometric (111 perovskite surfaces. Furthermore, this preferential B-site configuration could allow the geometric design of the interfacial perovskite structure and chemistry to selectively engineer the correlated electronic states of the B-site d-orbital.

Surface termination structure of α-Ga{sub 2}O{sub 3} film grown by mist chemical vapor deposition

Energy Technology Data Exchange (ETDEWEB)

Tamba, Daiki; Kubo, Osamu, E-mail: okubo@eei.eng.osaka-u.ac.jp; Osaka, Shun; Takahashi, Kazuki; Tabata, Hiroshi; Katayama, Mitsuhiro [Division of Electrical, Electronic and Information Engineering, Graduate School of Engineering, Osaka University, Suita 565-0871 (Japan); Oda, Masaya [Photonics and Electronics Science and Engineering Center, Graduate School of Engineering, Kyoto University, Kyoto 615-8520 (Japan); FLOSFIA Inc., 1-36 Goryoohara, Kyoto 615-8245 (Japan); Kaneko, Kentaro; Fujita, Shizuo [Photonics and Electronics Science and Engineering Center, Graduate School of Engineering, Kyoto University, Kyoto 615-8520 (Japan)

2016-06-20

The surface structure of α-Ga{sub 2}O{sub 3}(0001) grown on an α-Al{sub 2}O{sub 3}(0001) substrate by mist chemical vapor deposition was studied by coaxial impact-collision ion scattering spectroscopy (CAICISS) and atomic force microscopy (AFM). The minimum step height observed in the AFM image was 0.21 ± 0.01 nm, coinciding with the height of three atomic layers of α-Ga{sub 2}O{sub 3}(0001). It was revealed by CAICISS analysis that the surface of α-Ga{sub 2}O{sub 3}(0001) is terminated by a Ga layer followed by an O layer, which is consistent with the surface termination of α-Al{sub 2}O{sub 3}(0001). A structural model taking surface relaxation into account was also constructed by fitting the simulated curve for the azimuth angle dependence of the Ga intensity to the experimental dependence. The resultant structural model is similar to the model of an α-Al{sub 2}O{sub 3}(0001) surface, which indicates analogous behavior in corundum crystals.

ZIF-8 derived hexagonal-like α-Fe2O3/ZnO/Au nanoplates with tunable surface heterostructures for superior ethanol gas-sensing performance

Science.gov (United States)

Chen, Ying; Li, Hui; Ma, Qian; Che, Quande; Wang, Junpeng; Wang, Gang; Yang, Ping

2018-05-01

A series of hexagonal-like α-Fe2O3/ZnO/Au nanoplate heterostructures with tunable morphologies and superior ethanol gas-sensing performance were successfully synthesized via the facile multi-step reaction processes. Hexagonal-like α-Fe2O3 nanoplates with uniform size around 150 nm are employed as new sensor substrates for loading the well-distributed ZnO and Au nanoparticles with adjustable size distribution on the different surfaces. Brunauer-EmmeQ-Teller (BET) surface areas of α-Fe2O3 and α-Fe2O3/ZnO samples are evaluated to be 37.94 and 61.27 m2/g, respectively, while α-Fe2O3/ZnO/Au composites present the highest value of 79.08 m2/g. These α-Fe2O3-based functional materials can exhibit outstanding sensing properties to ethanol. When the ethanol concentration is 100 ppm, the response value of α-Fe2O3/ZnO/Au composites can reach up to 170, which is 14.6 and 80.3 times higher than that of α-Fe2O3/ZnO and pure α-Fe2O3, respectively. The recycling stability and long-time effectiveness can be availably maintained within 30 days, as well as the response and recovery times are shortened to 4 and 5 s, respectively. Significantly, the response value of α-Fe2O3/ZnO/Au composite is still up to 63 at an operating temperature of 280 °C even though the ethanol concentration decreases to 10 ppm. The enhanced gas sensing mechanism would be focused on the synergistic effects of phase compositions, surface heterogeneous structures, large specific surface area, and the selective depositions of Au nanoparticles in α-Fe2O3/ZnO/Au sensors. The synergistic effect of different surface heterostructures referring to α-Fe2O3/Au and α-Fe2O3/ZnO/Au and their novel electron transport processes on the surfaces are first investigated and discussed in details. It is expected that hexagonal-like α-Fe2O3/ZnO/Au nanoplate heterostructures with excellent sensing performance can be the promising highly-sensitive materials in the actual application for monitoring and detecting ethanol.

Chemisorption of SO2 at the surface of In2O3 modified by zink

International Nuclear Information System (INIS)

Vinokurova, M.V.; Derlyukova, L.E.; Vinokurov, A.A.

2005-01-01

Chemisorption of SO 2 and O 2 at the surface of In 2 O 3 involving zink addition (0.4-2.7 at.%) are investigated in the temperature range 22-200 Deg C. No less than three forms of sorbed SO 2 are available at the surface of modified In 2 O 3 . Temperature effects on the ratio of forms of SO 2 sorption and, consequently, on varying the electric conductivity. Previous sorption of O 2 is favorable to the formation of donor form of chemisorbed SO 2 [ru

Microscopic characterization of Fe nanoparticles formed on SrTiO3(001 and SrTiO3(110 surfaces

Directory of Open Access Journals (Sweden)

Miyoko Tanaka

2016-06-01

Full Text Available Fe nanoparticles grown on SrTiO3 (STO {001} and {110} surfaces at room temperature have been studied in ultrahigh vacuum by means of transmission electron microscopy and scanning tunnelling microscopy. It was shown that some Fe nanoparticles grow epitaxially. They exhibit a modified Wulff shape: nanoparticles on STO {001} surfaces have truncated pyramid shapes while those on STO {110} surfaces have hexagonal shapes. From profile-view TEM images, approximate values of the adhesion energy of the nanoparticles for both shapes are obtained.

Bi2O3 nanoparticles encapsulated in surface mounted metal-organic framework thin films

Science.gov (United States)

Guo, Wei; Chen, Zhi; Yang, Chengwu; Neumann, Tobias; Kübel, Christian; Wenzel, Wolfgang; Welle, Alexander; Pfleging, Wilhelm; Shekhah, Osama; Wöll, Christof; Redel, Engelbert

2016-03-01

We describe a novel procedure to fabricate a recyclable hybrid-photocatalyst based on Bi2O3@HKUST-1 MOF porous thin films. Bi2O3 nanoparticles (NPs) were synthesized within HKUST-1 (or Cu3(BTC)2) surface-mounted metal-organic frame-works (SURMOFs) and characterized using X-ray diffraction (XRD), a quartz crystal microbalance (QCM) and transmission electron microscopy (TEM). The Bi2O3 semiconductor NPs (diameter 1-3 nm)/SURMOF heterostructures exhibit superior photo-efficiencies compared to NPs synthesized using conventional routes, as demonstrated via the photodegradation of the nuclear fast red (NFR) dye.We describe a novel procedure to fabricate a recyclable hybrid-photocatalyst based on Bi2O3@HKUST-1 MOF porous thin films. Bi2O3 nanoparticles (NPs) were synthesized within HKUST-1 (or Cu3(BTC)2) surface-mounted metal-organic frame-works (SURMOFs) and characterized using X-ray diffraction (XRD), a quartz crystal microbalance (QCM) and transmission electron microscopy (TEM). The Bi2O3 semiconductor NPs (diameter 1-3 nm)/SURMOF heterostructures exhibit superior photo-efficiencies compared to NPs synthesized using conventional routes, as demonstrated via the photodegradation of the nuclear fast red (NFR) dye. Electronic supplementary information (ESI) available. See DOI: 10.1039/c6nr00532b

Microstructural comparison of Yba2Cu3O7-x thin films laser deposited in O2 and O2/Ar ambient

DEFF Research Database (Denmark)

Verbist, K.; Kyhle, Anders; Vasiliev, A.L.

1996-01-01

The use of a diluted O-2/Ar atmosphere-for laser deposition of YBa2Cu3O7-x thin films results in a strong decrease of the surface outgrowth density as compared to deposition in pure O-2. The smoother films need a longer oxygenation period and show slightly lower critical current densities; though...... still in excess of 10(6) A cm(-2) at 77 K. Electron microscopy revealed that the outgrowths mainly consist of a large copper-oxide grain connected to Y2O3 grains. Y2O3 nano-scale inclusions are present irrespective of the deposition atmosphere, however at remarkably low densities compared to other...... literature data. We find that the twin plane density is lower and the twin structure more homogeneous in the case of films deposited in a mixture of O-2/Ar. This we ascribe to the absence of surface outgrowths which seem to block regular twin structure formation. Possibly the differences in necessary post...

Surface structure of alpha-Fe sub 2 O sub 3 nanocrystal observed by O K-edge X-ray absorption spectroscopy

CERN Document Server

Zhang, J; Ibrahim, K; Abbas, M I; Ju, X

2003-01-01

X-ray absorption near edge structure (XANES) spectra is used as a probe of surface structure of alpha-Fe sub 2 O sub 3 nanocrystal, prepared by sol-gel method. We present O K-edge XANES of alpha-Fe sub 2 O sub 3 in nanocrystal and bulk by total electron yield at the photoemission station of Beijing Synchrotron Radiation Facility. The spectrum of alpha-Fe sub 2 O sub 3 shows a splitting of the pre-edge structure, which is interpreted as two subsets of Fe 3d t sub 2 sub g and e sub g orbitals in oxygen octahedral (O sub h) crystal field, and is also sensitive to long-range order effects. However, no distinguishable splitting of the pre-edge peak of nanocrystal alpha-Fe sub 2 O sub 3 is observed. This suggests that there exists the distorted octahedral coordination around Fe sites and also the long-range disorder due to the surface as compared with bulk alpha-Fe sub 2 O sub 3.

Magneto-optical properties of BiFeO3 thin films using surface plasmon resonance technique

International Nuclear Information System (INIS)

Paliwal, Ayushi; Sharma, Anjali; Tomar, Monika; Gupta, Vinay

2014-01-01

Indigeneously assembled surface plasmon resonance (SPR) set up has been exploited to study the magnetic field dependent optical properties of BiFeO 3 thin films. BiFeO 3 thin films have been deposited onto gold (Au) coated glass prism by using pulsed laser deposition technique. The surface plasmon modes in prism/Au/BiFeO 3 /air structure have been excited in Kretschmann configuration at the interface of Au/BiFeO 3 thin films. The SPR reflectance curves obtained for prism/Au/BiFeO 3 /air structure were utilized to investigate the optical properties of BiFeO 3 thin films at optical frequency (λ=633 nm) as a function of applied magnetic field. SPR curves shows a continuous shift towards lower angles with increasing applied magnetic field, which indicate the promising application of ferromagnetic BiFeO 3 film as a magnetic field sensor. Complex dielectric constant of deposited BiFeO 3 film was determined by fitting the experimental SPR data with Fresnel's equations. The variation of complex dielectric constant and refractive index of BiFeO 3 film was studied with increase in magnetic field, and the sensitivity of magnetic field sensor was found to be about 0.52 RIU/T

Fingerprints of surface magnetism in Cr2O3 based exchange bias heterostructures

Science.gov (United States)

He, Xi; Wang, Yi; Binek, Ch.

2009-03-01

Magnetoelectric materials experienced a recent revival as promising components of novel spintronic devices [1, 2, 3]. Since the magnetoelectric (ME) effect is relativistically small in traditional antiferromagnetic (AF) compounds like Cr2O3 (max. αzz 4ps/m) and also cross-coupling between ferroic order parameters is typically small in the modern multiferroics, it is a challenge to electrically induce sufficient magnetization required for the envisioned device applications. In exchange bias systems the bias field depends critically on the AF interface magnetization. Hence, a strong relation between the latter and the surface magnetization of the free Cr2O3 pinning layer can be expected. Our recent research indicates that there are surface magnetic phase transitions in free Cr2O3 (111) films accompanying surface structural phase transitions. Well defined AF interface magnetization is initialized through ME annealing to T=20K. Subsequently, the interface magnetization is thermally driven through phase transitions at T=120 and 210K. Their effects on the exchange bias are studied in Cr2O3 (111)/CoPt films with the help of polar Kerr and SQUID magnetometry. [1] P. Borisov et al. Phys. Rev. Lett. 94, 117203 (2005). [2] Ch. Binek, B.Doudin, J. Phys. Condens. Matter 17, L39 (2005). [3] R. Ramesh et al. 2007 Nature Materials 6 21. Financial support by NSF through Career DMR-0547887, MRSEC DMR-0820521 and the NRI.

Surface passivation by Al2O3 and a-SiNx: H films deposited on wet-chemically conditioned Si surfaces

NARCIS (Netherlands)

Bordihn, S.; Mertens, V.; Engelhart, P.; Kersten, K.; Mandoc, M.M.; Müller, J.W.; Kessels, W.M.M.

2012-01-01

The surface passivation of p- and n-type silicon by different chemically grown SiO2 films (prepared by HNO3, H2SO4/H2O2 and HCl/H2O2 treatments) was investigated after PECVD of a-SiNx:H and ALD of Al2O3 capping films. The wet chemically grown SiO2 films were compared to thermally grown SiO2 and the

Electrical characterization of chemically modified YBa2Cu3O7-x surfaces

International Nuclear Information System (INIS)

Hunt, B.D.; Foote, M.C.; Vasquez, R.P.

1990-01-01

Results on electrical characterization of YBa 2 Cu 3 O 7-x thin-film surfaces treated with a Br/ethanol chemical etch are presented. Electrical measurements of YBa 2 Cu 3 O 7-x /Au/Nb device structures fabricated using polycrystalline, post-annealed YBa 2 Cu 3 O 7-x films with Br-etched surfaces, show improvements of approximately one or two orders of magnitude in current densities and resistivities (resistance-area products) relative to unetched devices. The existence of supercurrents in these structures has been confirmed by observation of the ac Josephson effect, and by magnetic field and temperature studies of the critical currents. The Br-etch process has produced 10x10 μm 2 devices with critical current densities greater than 400 A/cm 2 and resistivities as low as 4x10 -7 Ω cm 2

Antimicrobial activity of transition metal acid MoO3 prevents microbial growth on material surfaces

International Nuclear Information System (INIS)

Zollfrank, Cordt; Gutbrod, Kai; Wechsler, Peter; Guggenbichler, Josef Peter

2012-01-01

Serious infectious complications of patients in healthcare settings are often transmitted by materials and devices colonised by microorganisms (nosocomial infections). Current strategies to generate material surfaces with an antimicrobial activity suffer from the consumption of the antimicrobial agent and emerging multidrug-resistant pathogens amongst others. Consequently, materials surfaces exhibiting a permanent antimicrobial activity without the risk of generating resistant microorganisms are desirable. This publication reports on the extraordinary efficient antimicrobial properties of transition metal acids such as molybdic acid (H 2 MoO 4 ), which is based on molybdenum trioxide (MoO 3 ). The modification of various materials (e.g. polymers, metals) with MoO 3 particles or sol–gel derived coatings showed that the modified materials surfaces were practically free of microorganisms six hours after contamination with infectious agents. The antimicrobial activity is based on the formation of an acidic surface deteriorating cell growth and proliferation. The application of transition metal acids as antimicrobial surface agents is an innovative approach to prevent the dissemination of microorganisms in healthcare units and public environments. Highlights: ► The presented modifications of materials surfaces with MoO 3 are non-cytotoxic and decrease biofilm growth and bacteria transmission. ► The material is insensitive towards emerging resistances of bacteria. ► Strong potential to reduce spreading of infectious agents on inanimate surfaces.

Cobalt surface modification during γ-Fe2O3 nanoparticle synthesis by chemical-induced transition

International Nuclear Information System (INIS)

Li, Junming; Li, Jian; Chen, Longlong; Lin, Yueqiang; Liu, Xiaodong; Gong, Xiaomin; Li, Decai

2015-01-01

In the chemical-induced transition of FeCl 2 solution, the FeOOH/Mg(OH) 2 precursor was transformed into spinel structured γ-Fe 2 O 3 crystallites, coated with a FeCl 3 ·6H 2 O layer. CoCl 2 surface modified γ-Fe 2 O 3 nanoparticles were prepared by adding Co(NO 3 ) 2 during the synthesis. CoFe 2 O 4 modified γ-Fe 2 O 3 nanoparticles were prepared by adding NaOH during the surface modification with Co(NO 3 ) 2 . The CoFe 2 O 4 layer grew epitaxially on the γ-Fe 2 O 3 crystallite to form a composite crystallite, which was coated by CoCl 2 ·6H 2 O. The composite could not be distinguished using X-ray diffraction or transmission electron microscopy, since CoFe 2 O 4 and γ-Fe 2 O 3 possess similar spinel structures and lattice constants. X-ray photoelectron spectroscopy was used to distinguish them. The saturation magnetization and coercivity of the spinel structured γ-Fe 2 O 3 -based nanoparticles were related to the grain size. - Highlights: • γ-Fe 2 O 3 nanoparticles were synthesized by chemical induced transition. • CoCl 2 modified nanoparticles were prepared by additional Co(NO 3 ) 2 during synthesization. • CoFe 2 O 4 modified nanoparticles were prepared by additional Co(NO 3 ) 2 and NaOH. • The magnetism of the nanoparticles is related to the grain size

Characteristics of surface O{sub 3} over Qinghai Lake area in Northeast Tibetan Plateau, China

Energy Technology Data Exchange (ETDEWEB)

Shen, Zhenxing, E-mail: zxshen@mail.xjtu.edu.cn [Department of Environmental Sciences and Engineering, Xi' an Jiaotong University, Xi' an (China); Key Lab of Aerosol, SKLLQG, Institute of Earth Environment, Chinese Academy of Sciences, Xi' an (China); Cao, Junji [Key Lab of Aerosol, SKLLQG, Institute of Earth Environment, Chinese Academy of Sciences, Xi' an (China); Zhang, Leiming [Air Quality Research Division, Environment Canada, Toronto (Canada); Zhao, Zhuzi [Key Lab of Aerosol, SKLLQG, Institute of Earth Environment, Chinese Academy of Sciences, Xi' an (China); Dong, Jungang [School of Architecture, Xi' an University of Architecture and Technology, Xi' an 710055 (China); Wang, Linqing [Department of Environmental Sciences and Engineering, Xi' an Jiaotong University, Xi' an (China); Wang, Qiyuan; Li, Guohui; Liu, Suixin [Key Lab of Aerosol, SKLLQG, Institute of Earth Environment, Chinese Academy of Sciences, Xi' an (China); Zhang, Qian [Department of Environmental Sciences and Engineering, Xi' an Jiaotong University, Xi' an (China)

2014-12-01

Surface O{sub 3} was monitored continuously during Aug. 12, 2010 to Jul. 21, 2011 at a high elevation site (3200 m above sea level) in Qinghai Lake area (36°58′37″N, 99°53′56″E) in Northeast Tibetan Plateau, China. Daily average O{sub 3} ranged from 21.8 ppbv to 65.3 ppbv with an annual average of 41.0 ppbv. Seasonal average of O{sub 3} followed a decreasing order of summer > autumn > spring > winter. Diurnal variations of O{sub 3} showed low concentrations during daytime and high concentrations during late night and early morning. An intensive campaign was also conducted during Aug. 13–31, 2010 to investigate correlations between meteorological or chemical conditions and O{sub 3}. It was found that O{sub 3} was poorly correlated with solar radiation due to the insufficient NO{sub x} in the ambient air, thus limiting O{sub 3} formation under strong solar radiation. In contrast, high O{sub 3} levels always coincided with strong winds, suggesting that stratospheric O{sub 3} and long range transport might be the main sources of O{sub 3} in this rural area. Back-trajectory analysis supported this hypothesis and further indicated the transport of air masses from northwest, northeast and southeast directions. - Highlights: • Surface O{sub 3} was measured in Qinghai Lake area in Northeast Tibetan Plateau, China. • The O{sub 3} chemical formation was under a strong NOx-limited in Qinghai Lake areas. • Stratospheric O{sub 3} and transport might be the main sources of O{sub 3} in this area.

Investigations of surface related electronic properties in SmB6 and LaAlO3/SrTiO3 heterostructures

Science.gov (United States)

Adhikari, Sanjay

This dissertation reports research performed on two types of two-dimensional. systems: SmB6 and LaAlO3/SrTiO3 (LAO/STO). SmB6 has been proposed to be. a topological Kondo insulator at low temperature. In order to understand carriers/. lattice dynamics and their interactions, femtosecond pump-probe spectroscopy. is performed in SmB6 single crystals and thin lms at variable temperatures. The. collective oscillation modes in GHz - THz and the change of carrier relaxations is. observed as a function of temperature. From the temperature dependent results. f 􀀀?d hybridization, opening of the hybridization gap, phonon bottleneck", and th. possible topological surface state formation is revealed. The topological surface state. should support helical Dirac dispersion with momentum-spin lockage. This dissertation. reports on current injection in SmB6 thin lm with circularly polarized light. at oblique incidence. This spin polarized photocurrent is concluded to be a direct. result of spin momentum lockage in SmB6. LAO/STO interface shows 2-dimensional electron gas (2DEG) at the interface. when the thickness of LAO is more than 3 unit cell. Carrier properties at the. LAO/STO interfaces are highly sensitive to the top surface termination of LAO. The spontaneous dissociation of water on LAO surface is systematically studied by. density functional theory and experimental surface characterizations. Extrinsic effects. from surface adsorbates were often ignored in the previous studies of the 2DEG. From the experiments, it is found that the dissociated water molecules, especially the. surface protons, strongly aect the interface density of states, electron distributions. and lattice distortions. The investigations also reveal the importance of additional. molecular water layers. These additional water layers, through hydrogen bonds, provide. an energetically feasible pathway for manipulating the surface-bonded protons. and thus, the interface electrical characteristics.

Formation of Mn3O4(001) on MnO(001): Surface and interface structural stability

International Nuclear Information System (INIS)

Bayer, Veronika; Podloucky, Raimund; Franchini, Cesare; Allegretti, Francesco; Xu, Bo; Parteder, Georg; Ramsey, Michael G.; Surnev, Svetlozar; Netzer, Falko P.

2007-01-01

X-ray absorption and photoemission spectroscopies, high-resolution electron energy loss spectroscopy, spot profile analysis low energy electron diffraction, and density functional theory calculations are employed to study the growth of (001) oriented Mn 3 O 4 surfaces on a Pd(100)-supported MnO(001) substrate, with the Hausmannite planar lattice constants aligned along the [110] direction of the underlying MnO(001) support. We show that despite the rather large lattice mismatch, abrupt interfaces may exist between rocksalt MnO and Hausmannite. We argue that this process is facilitated by the relatively low computed strain energy and we propose realistic models for the interface. An atop site registry between the Mn(O) atoms of the oxygen rich Mn 3 O 4 termination and the MnO(001) O(Mn) atoms underneath is found to be the energetically most favorable configuration. The significant planar expansion is accompanied by a large compression of the Mn 3 O 4 vertical lattice constant, yielding structural distortion of the O-Mn-O octahedral axis. Spot profile analysis low energy electron diffraction experiments show that the conversion reaction proceeds easily in both directions, thus indicating the reversible redox character of the transition

Surface properties of nanostructured NiO undergoing electrochemical oxidation in 3-methoxy-propionitrile

Science.gov (United States)

Bonomo, Matteo; Marrani, Andrea Giacomo; Novelli, Vittoria; Awais, Muhammad; Dowling, Denis P.; Vos, Johannes G.; Dini, Danilo

2017-05-01

Nanostructured nickel oxide (NiO) was deposited in the configuration of thin film (thickness, l = 2-6 μm) onto fluorine-doped tin oxide (FTO) substrates via plasma-assisted rapid discharge sintering (RDS). Electrochemical cycling of RDS NiO in 3-methoxy-propionitrile (3-MPN) revealed two characteristic peaks of NiO oxidation which were associated to the surface-confined redox processes Ni(II) → Ni(III) and Ni(III) → Ni(IV). Grazing angle X-ray photoelectron spectroscopy (XPS) was conducted ex-situ on NiO electrodes in both pristine and oxidized states. Oxidized NiO samples for XPS experiments were obtained in the potentiostatic mode through the polarization of NiO at its two characteristic potentials of oxidation. The XPS analysis allowed to ascertain the electronic structure of the nanoporous NiO framework, and verify the adsorption of perchlorate and chloride anions onto NiO surface due to the compensation of the charge stored in oxidized NiO. XPS also revealed that the spectrum within the region characteristic of Ni 2p ionization does not vary considerably with the state of charge of the nickel centres. This finding is in evident contrast to what has been observed for the same system when it undergoes electrochemical oxidation in aqueous electrolyte.

Surface chemistry of plasma-assisted atomic layer deposition of Al2O3 studied by infrared spectroscopy

NARCIS (Netherlands)

Langereis, E.; Keijmel, J.; Sanden, van de M.C.M.; Kessels, W.M.M.

2008-01-01

The surface groups created during plasma-assisted atomic layer deposition (ALD) of Al2O3 were studied by infrared spectroscopy. For temperatures in the range of 25–150 °C, –CH3 and –OH were unveiled as dominant surface groups after the Al(CH3)3precursor and O2 plasma half-cycles, respectively. At

Glass-ceramic nuclear waste forms obtained by crystallization of SiO 2-Al 2O 3-CaO-ZrO 2-TiO 2 glasses containing lanthanides (Ce, Nd, Eu, Gd, Yb) and actinides (Th): Study of the crystallization from the surface

Science.gov (United States)

Loiseau, P.; Caurant, D.

2010-07-01

Glass-ceramic materials containing zirconolite (nominally CaZrTi 2O 7) crystals in their bulk can be envisaged as potential waste forms for minor actinides (Np, Am, Cm) and Pu immobilization. In this study such matrices are synthesized by crystallization of SiO 2-Al 2O 3-CaO-ZrO 2-TiO 2 glasses containing lanthanides (Ce, Nd, Eu, Gd, Yb) and actinides (Th) as surrogates. A thin partially crystallized layer containing titanite and anorthite (nominally CaTiSiO 5 and CaAl 2Si 2O 8, respectively) growing from glass surface is also observed. The effect of the nature and concentration of surrogates on the structure, the microstructure and the composition of the crystals formed in the surface layer is presented in this paper. Titanite is the only crystalline phase able to significantly incorporate trivalent lanthanides whereas ThO 2 precipitates in the layer. The crystal growth thermal treatment duration (2-300 h) at high temperature (1050-1200 °C) is shown to strongly affect glass-ceramics microstructure. For the system studied in this paper, it appears that zirconolite is not thermodynamically stable in comparison with titanite growing form glass surface. Nevertheless, for kinetic reasons, such transformation (i.e. zirconolite disappearance to the benefit of titanite) is not expected to occur during interim storage and disposal of the glass-ceramic waste forms because their temperature will never exceed a few hundred degrees.

Surface structures and osteoblast response of hydrothermally produced CaTiO{sub 3} thin film on Ti-13Nb-13Zr alloy

Energy Technology Data Exchange (ETDEWEB)

Park, Jin-Woo, E-mail: jinwoo@knu.ac.kr [Department of Periodontology, School of Dentistry, Kyungpook National University, 188-1, Samduk 2Ga, Jung-Gu, Daegu 700-412 (Korea, Republic of); Tustusmi, Yusuke [Department of Metals, Institute of Biomaterials and Bioengineering, Tokyo Medical and Dental Univeristy, Tokyo 101-0062 (Japan); Lee, Chong Soo; Park, Chan Hee [Department of Materials Science and Engineering, Pohang University of Science and Technology, Pohang 790-784 (Korea, Republic of); Kim, Youn-Jeong; Jang, Je-Hee [Department of Periodontology, School of Dentistry, Kyungpook National University, 188-1, Samduk 2Ga, Jung-Gu, Daegu 700-412 (Korea, Republic of); Khang, Dongwoo; Im, Yeon-Min [School of Materials Science and Engineering, Gyeongsang National University, Jinju 600-701 (Korea, Republic of); Doi, Hisashi; Nomura, Naoyuki; Hanawa, Takao [Department of Metals, Institute of Biomaterials and Bioengineering, Tokyo Medical and Dental Univeristy, Tokyo 101-0062 (Japan)

2011-06-15

This study investigated the surface characteristics and in vitro biocompatibility of a titanium (Ti) oxide layer incorporating calcium ions (Ca) obtained by hydrothermal treatment with or without post heat-treatment in the Ti-13Nb-13Zr alloy. The surface characteristics were evaluated by scanning electron microscopy, thin-film X-ray diffractometry, X-ray photoelectron spectroscopy, atomic force microscopy and contact angle measurements. In vitro biocompatibility of the Ca-containing surfaces was assessed in comparison with untreated surfaces using a pre-osteoblast cell line. Hydrothermal treatment produced a crystalline CaTiO{sub 3} layer. Post heat-treatment at 400 deg. C for 2 h in air significantly decreased water contact angles in the CaTiO{sub 3} layer (p < 0.001). The Ca-incorporated alloy surfaces displayed markedly increased cell viability and ALP activity compared with untreated surfaces (p < 0.001), and also an upregulated expression of various integrin genes ({alpha}1, {alpha}2, {alpha}5, {alpha}v, {beta}1 and {beta}3) at an early incubation time-point. Post heat-treatment further increased attachment and ALP activity in cells grown on Ca-incorporated Ti-13Nb-13Zr alloy surfaces. The results indicate that the Ca-incorporated oxide layer produced by hydrothermal treatment and a simple post heat-treatment may be effective in improving bone healing in Ti-13Nb-13Zr alloy implants by enhancing the viability and differentiation of osteoblastic cells.

First principles study of elemental mercury (Hg{sup 0}) adsorption on low index CoMnO{sub 3} surfaces

Energy Technology Data Exchange (ETDEWEB)

Ji, Wenchao; Su, Pingru; Tang, Qingli; Cheng, Zhiwen [School of Environmental Science and Engineering, Shanghai Jiao Tong University, Shanghai, 200240 (China); Shen, Zhemin, E-mail: zmshen@sjtu.edu.cn [School of Environmental Science and Engineering, Shanghai Jiao Tong University, Shanghai, 200240 (China); Fan, Maohong [Department of Chemical and Petroleum Engineering, University of Wyoming, Laramie, Wyoming, 82071 (United States); School of Civil and Environmental Engineering, Georgia Institute of Technology, Atlanta, Georgia, 30332 (United States)

2017-06-30

Highlights: • Hg{sup 0} adsorption on low index CoMnO{sub 3} surface was predicted by DFT method. • Hg{sup 0} is adsorbed on the CoMnO{sub 3} surface with chemisorption interaction. • Hg{sup 0} has highest adsorption energy on CoMnO{sub 3} (1 0 0) surface with Hg-Mn mechanism. • The electron transfer of Hg{sup 0} has positive relationship with adsorption energy. - Abstract: The density functional theory (DFT) is applied to predict elemental mercury (Hg{sup 0}) adsorption on CoMnO{sub 3} surface for the first time. GGA/PBE functional were selected to determine the potential Hg{sup 0} capture mechanisms. The results show that Hg{sup 0} has good affinity with CoMnO{sub 3} surfaces with chemical adsorption. The adsorption energy of Hg{sup 0}-CoMnO{sub 3} (1 0 0), Hg{sup 0}-CoMnO{sub 3} (1 0 1) and Hg{sup 0}-CoMnO{sub 3} (1 1 0) are −85.225, −72.305 and −70.729 kJ/mol, respectively. The Hg-Mn and Hg-Co mechanisms were revealed on low index surfaces. Hg{sup 0} was oxidized to its valence state of 0.236 on Mn site in CoMnO{sub 3} (1 0 0) surface. The Hg-Co interaction mechanism occurred on Hg{sup 0}-CoMnO{sub 3} (1 0 1) and Hg{sup 0}-CoMnO{sub 3} (1 1 0) with 0.209e{sup −} and 0.189e{sup −} transformation, respectively. The PDOS analysis shows that Hg-Mn interaction depends on the hybridization of Hg(s- and d-orbitals) and Mn (s-, p- and d- orbitals). However, Hg-Co interaction stems from s- and d- orbitals of Hg, which only overlapping with d- and p- orbital of Co. Both the adsorption energy and electronic structure analysis indicated that CoMnO{sub 3} catalyst performed excellent in Hg{sup 0} oxidation. Exposing CoMnO{sub 3} (1 0 0) is most favorable in Hg{sup 0} control, which provides theoretical instruction on certain crystal plane synthesis in experiment.

Enhanced surface transfer doping of diamond by V{sub 2}O{sub 5} with improved thermal stability

Energy Technology Data Exchange (ETDEWEB)

Crawford, Kevin G., E-mail: k.crawford.2@research.gla.ac.uk; Moran, David A. J. [School of Engineering, University of Glasgow, Glasgow G12 8LT (United Kingdom); Cao, Liang [High Magnetic Field Laboratory, Chinese Academy of Sciences, 350 Shushanhu Road, Hefei 230031, Anhui (China); Department of Physics, National University of Singapore, 2 Science Drive 3, Singapore, Singapore 117542 (Singapore); Qi, Dongchen, E-mail: d.qi@latrobe.edu.au [Department of Chemistry and Physics, La Trobe Institute for Molecular Science, La Trobe University, Melbourne, Victoria 3086 (Australia); Tallaire, Alexandre [LSPM-CNRS, Université Paris 13, Villetaneuse 93430 (France); Limiti, E.; Verona, C. [Department of Industrial Engineering, “Tor Vergata” University, Rome 00173 (Italy); Wee, Andrew T. S. [Department of Physics, National University of Singapore, 2 Science Drive 3, Singapore, Singapore 117542 (Singapore)

2016-01-25

Surface transfer doping of hydrogen-terminated diamond has been achieved utilising V{sub 2}O{sub 5} as a surface electron accepting material. Contact between the oxide and diamond surface promotes the transfer of electrons from the diamond into the V{sub 2}O{sub 5} as revealed by the synchrotron-based high resolution photoemission spectroscopy. Electrical characterization by Hall measurement performed before and after V{sub 2}O{sub 5} deposition shows an increase in hole carrier concentration in the diamond from 3.0 × 10{sup 12} to 1.8 × 10{sup 13 }cm{sup −2} at room temperature. High temperature Hall measurements performed up to 300 °C in atmosphere reveal greatly enhanced thermal stability of the hole channel produced using V{sub 2}O{sub 5} in comparison with an air-induced surface conduction channel. Transfer doping of hydrogen-terminated diamond using high electron affinity oxides such as V{sub 2}O{sub 5} is a promising approach for achieving thermally stable, high performance diamond based devices in comparison with air-induced surface transfer doping.

A DFT+U investigation of hydrogen adsorption on the LaFeO3(010) surface

NARCIS (Netherlands)

Boateng, Isaac W.; Tia, Richard; Adei, Evans; Dzade, N.Y.; Catlow, C. Richard A.; de Leeuw, Nora H.

2017-01-01

The ABO3 perovskite lanthanum ferrite (LaFeO3) is a technologically important electrode material for nickel–metal hydride batteries, energy storage and catalysis. However, the electrochemical hydrogen adsorption mechanism on LaFeO3 surfaces remains under debate. In the present study, we have

Surface Photochemistry of Adsorbed Nitrate: The Role of Adsorbed Water in the Formation of Reduced Nitrogen Species on α-Fe2O3 Particle Surfaces

NARCIS (Netherlands)

Nanayakkara, C.E.; Jayaweera, P.M.; Rubasinghege, G; Baltrusaitis, Jonas; Grassian, V.H.

2014-01-01

The surface photochemistry of nitrate, formed from nitric acid adsorption, on hematite (α-Fe2O3) particle surfaces under different environmental conditions is investigated using X-ray photoelectron spectroscopy (XPS). Following exposure of α-Fe2O3 particle surfaces to gas-phase nitric acid, a peak

Spin texture of the surface state of three-dimensional Dirac material Ca3PbO

Science.gov (United States)

Kariyado, Toshikaze

2015-04-01

The bulk and surface electronic structures of a candidate three-dimensional Dirac material Ca3PbO and its family are discussed especially focusing on the spin texture on the surface states. We first explain the basic features of the bulk band structure of Ca3PbO, such as emergence of Dirac fermions near the Fermi energy, and compare it with the other known three-dimensional Dirac semimetals. Then, the surface bands and spin-texture on them are investigated in detail. It is shown that the surface bands exhibit strong momentum-spin locking, which may be useful in some application for spin manipulation, induced by a combination of the inversion symmetry breaking at the surface and the strong spin-orbit coupling of Pb atoms. The surface band structure and the spin-textures are sensitive to the surface types.

Spin texture of the surface state of three-dimensional Dirac material Ca3PbO

International Nuclear Information System (INIS)

Kariyado, Toshikaze

2015-01-01

The bulk and surface electronic structures of a candidate three-dimensional Dirac material Ca 3 PbO and its family are discussed especially focusing on the spin texture on the surface states. We first explain the basic features of the bulk band structure of Ca 3 PbO, such as emergence of Dirac fermions near the Fermi energy, and compare it with the other known three-dimensional Dirac semimetals. Then, the surface bands and spin-texture on them are investigated in detail. It is shown that the surface bands exhibit strong momentum-spin locking, which may be useful in some application for spin manipulation, induced by a combination of the inversion symmetry breaking at the surface and the strong spin-orbit coupling of Pb atoms. The surface band structure and the spin-textures are sensitive to the surface types. (paper)

Electronic structure and topography of annealed SrTiO3(1 1 1) surfaces studied with MIES and STM

International Nuclear Information System (INIS)

Goemann, Anissa; Goemann, Karsten; Frerichs, Martin; Kempter, Volker; Borchardt, Guenter; Maus-Friedrichs, Wolfgang

2005-01-01

Perovskites of ABO 3 type like strontium titanate (SrTiO 3 ) are of great practical concern as materials for oxygen sensors operating at high temperatures. It is well known that the surface layer shows different properties compared to the bulk. Numerous studies exist for the SrTiO 3 (1 0 0) and (1 1 0) surfaces which have investigated the changes in the electronic structure and topography as a function of the preparation conditions. They have indicated a rather complex behaviour of the surface and the near surface region of SrTiO 3 at elevated temperatures. Up to now, the behaviour of the SrTiO 3 (1 1 1) surfaces under thermal treatment is not sufficiently known. This contribution is intended to work out the relation between alteration of the surface topography with respect to the preparation conditions and the simultaneous changes of the electronic structure. We applied scanning tunneling microscopy (STM) to investigate the surface topography and, additionally, metastable impact electron spectroscopy (MIES) to study the surface electronic structure of reconstructed SrTiO 3 (1 1 1) surfaces. The crystals were heated up to 1000 deg. C under reducing and oxidizing conditions. Both preparation conditions cause strong changes of the surface topography and electronic structure. A microfaceting of the topmost layers is found

Al2O3 dielectric layers on H-terminated diamond: Controlling surface conductivity

Science.gov (United States)

Yang, Yu; Koeck, Franz A.; Dutta, Maitreya; Wang, Xingye; Chowdhury, Srabanti; Nemanich, Robert J.

2017-10-01

This study investigates how the surface conductivity of H-terminated diamond can be preserved and stabilized by using a dielectric layer with an in situ post-deposition treatment. Thin layers of Al2O3 were grown by plasma enhanced atomic layer deposition (PEALD) on H-terminated undoped diamond (100) surfaces. The changes of the hole accumulation layer were monitored by correlating the binding energy of the diamond C 1s core level with electrical measurements. The initial PEALD of 1 nm Al2O3 resulted in an increase of the C 1s core level binding energy consistent with a reduction of the surface hole accumulation and a reduction of the surface conductivity. A hydrogen plasma step restored the C 1s binding energy to the value of the conductive surface, and the resistance of the diamond surface was found to be within the range for surface transfer doping. Further, the PEALD growth did not appear to degrade the surface conductive layer according to the position of the C 1s core level and electrical measurements. This work provides insight into the approaches to establish and control the two-dimensional hole-accumulation layer of the H-terminated diamond and improve the stability and performance of H-terminated diamond electronic devices.

Surface study and thickness control of thin Al2O3 film on Cu-9%Al(111) single crystal

International Nuclear Information System (INIS)

Yamauchi, Yasuhiro; Yoshitake, Michiko; Song Weijie

2004-01-01

We were successful in growing a uniform flat Al 2 O 3 film on the Cu-9%Al(111) surface using the improved cleaning process, low ion energy and short time sputtering. The growth of ultra-thin film of Al 2 O 3 on Cu-9%Al was investigated using Auger electron spectroscopy (AES) and a scanning electron microscope (SEM). The Al 2 O 3 film whose maximum thickness was about 4.0 nm grew uniformly on the Cu-9%Al surface. The Al and O KLL Auger peaks of Al 2 O 3 film shifted toward low kinetic energy, and the shifts were related to Schottky barrier formation and band bending at the Al 2 O 3 /Cu-9%Al interface. The thickness of Al 2 O 3 film on the Cu-9%Al surface was controlled by the oxygen exposure

Self-Assembly of 3D Fennel-Like Co3O4 with Thirty-Six Surfaces for High Performance Supercapacitor

Directory of Open Access Journals (Sweden)

Yanfang Li

2017-01-01

Full Text Available Three-dimensional (3D fennel-like cobalt oxide (II, III (Co3O4 particles with thirty-six surfaces on nickel foams were prepared via a simple hydrothermal synthesis method and its growth process was also researched. The crystalline structure and morphology were investigated by X-ray diffraction (XRD, scanning electron microscopy (SEM, and Raman spectroscopy. The Brunauer-Emmett-Teller (BET analysis revealed that 3D fennel-like Co3O4 particles have high specific surface area. Therefore, the special structure with thirty-six surfaces indicates the good electrochemical performance of the micron-nanometer material as electrode material for supercapacitors. The cyclic voltammetry (CV, galvanostatic charge-discharge, and electrochemical impedance spectroscopy (EIS were conducted to evaluate the electrochemical performances. Compared with other morphological materials of the similar sizes, the Co3O4 particles on nickel foam exhibit a high specific capacitance of 384.375 F·g−1 at the current density of 3 A·g−1 and excellent cycling stability of a capacitance retention of 96.54% after 1500 galvanostatic charge-discharge cycles in 6 M potassium hydroxide (KOH electrolyte.

Changes in local surface structure and Sr depletion in Fe-implanted SrTiO{sub 3} (001)

Energy Technology Data Exchange (ETDEWEB)

Lobacheva, O., E-mail: olobache@gmail.com [Department of Physics and Astronomy, Western University, London, ON N6A 5B7 (Canada); Yiu, Y.M. [Department of Chemistry, Western University, London, ON N6A 5B7 (Canada); Chen, N. [Canadian Light Source, Saskatoon, SK S7N 0X4 (Canada); Sham, T.K.; Goncharova, L.V. [Department of Physics and Astronomy, Western University, London, ON N6A 5B7 (Canada); Department of Chemistry, Western University, London, ON N6A 5B7 (Canada)

2017-01-30

Highlights: • Fe ion implantation of SrTiO{sub 3} and post-implantation results in formation of Sr{sub 1-y}Ti{sub 1-x}Fe{sub x+y}O{sub 3-δ} phase. • In Sr{sub 1-y}Ti{sub 1-x}Fe{sub x+y}O{sub 3-δ} phase, Fe assumes Fe{sup 3+} oxidation state in the bulk and Fe{sup 2+} oxidation state in the near surface area. • FEFF9 calculations indicate that Fe ions can substitute both Ti and Sr sites. • Formation of Sr{sub 1-y}Ti{sub 1-x}Fe{sub x+y}O{sub 3-δ} phase is accompanied by Sr depletion in the near surface region. - Abstract: Local surface structure of single crystal strontium titanate SrTiO{sub 3} (001) samples implanted with Fe in the range of concentrations between 2 × 10{sup 14} to 2 × 10{sup 16} Fe/cm{sup 2} at 30 keV has been investigated. In order to facilitate Fe substitution (doping), implanted samples were annealed in oxygen at 350 °C. Sr depletion was observed from the near-surface layers impacted by the ion-implantation process, as revealed by Rutherford Backscattering Spectrometry (RBS), X-ray photoelectron spectroscopy (XPS), X-ray Absorption Near Edge Spectroscopy (XANES), and Atomic Force Microscopy (AFM). Hydrocarbon contaminations on the surface may contribute to the mechanisms of Sr depletion, which have important implications for Sr(Ti{sub 1-x}Fe{sub x})O{sub 3-δ} materials in gas sensing applications.

Surface modification of Fe_2O_3/Fe_3O_4 nanocomposites for use in immobilization of glucose oxidase

International Nuclear Information System (INIS)

Albuquerque, I.L.T.; Santos, P.T.A.; Costa, A.C.F.M.; Oliveira, L.S.C.

2017-01-01

The increase in the number of people with diabetes in recent years and the high cost-benefit ratio of the existing biosensor technology have increased the interest for the development of glucose detection biosensor based on immobilization of glucose-oxidase (GOD) mainly using magnetic nanoparticles. In this context, nanocomposites of Fe_2O_3/Fe_3O_4 were prepared by combustion reaction and their surface was functionalized with 3-aminopropyltriethoxysilane via silanization reaction and with chitosan via functionalization to obtain a hybrid material that was evaluated as possible GOD immobilizer. The samples were characterized by powder X-ray diffraction, Fourier transform infrared spectroscopy, thermogravimetry, scanning electron microscopy, transmission electron microscopy, magnetic properties and in vitro cytotoxicity. The results revealed that it was possible to obtain the ferrimagnetic composite, the surface modification reduced the saturation magnetization, but maintained the ferrimagnetic characteristics, and all samples were considered non-toxic. For preliminary testing of the GOD immobilization it was revealed that the nanocomposite modified with silane and chitosan showed the better result, about 2.7 mg of immobilized GOD for 100 mg of nanocomposite, which makes this material a potential alternative to manufacture GOD biosensors. (author)

Capacitance-Voltage Characterization of La2O3 Metal-Oxide-Semiconductor Structures on In0.53Ga0.47As Substrate with Different Surface Treatment Methods

Science.gov (United States)

Zade, Dariush; Kanda, Takashi; Yamashita, Koji; Kakushima, Kuniyuki; Nohira, Hiroshi; Ahmet, Parhat; Tsutsui, Kazuo; Nishiyama, Akira; Sugii, Nobuyuki; Natori, Kenji; Hattori, Takeo; Iwai, Hiroshi

2011-10-01

We studied InGaAs surface treatment using hexamethyldisilazane (HMDS) vapor or (NH4)2S solution after initial oxide removal by hydrofluoric acid. The effect of each treatment on interface properties of La2O3/In0.53Ga0.47As metal-oxide-semiconductor (MOS) capacitor was evaluated. We found that HMDS surface treatment of InGaAs, followed by La2O3 deposition and forming gas annealing reduces the MOS capacitor's interface state density more effectively than (NH4)2S treatment. The comparison of the capacitance-voltage data shows that the HMDS-treated sample reaches a maximum accumulation capacitance of 2.3 µF/cm2 at 1 MHz with roughly 40% less frequency dispersion near accumulation, than the sample treated with (NH4)2S solution. These results suggest that process optimization of HMDS application could lead to further improvement of InGaAs MOS interface, thereby making it a potential routine step for InGaAs surface passivation.

Theoretical study of methanol synthesis from CO2 and CO hydrogenation on the surface of ZrO2 supported In2O3 catalyst

Science.gov (United States)

Dou, Maobin; Zhang, Minhua; Chen, Yifei; Yu, Yingzhe

2018-06-01

The interactions between ZrO2 support and In2O3 catalyst play pivotal role in the catalytic conversion of CO2 to methanol. Herein, a density functional theory study has been conducted to research the mechanism of methanol synthesis from CO2 and CO hydrogenation on the defective ZrO2 supported In2O3(110) surface (D surface). The calculations reveal that methanol is produced mainly via the HCOO reaction pathway from CO2 hydrogenation on D surface, and the hydrogenation of HCOO to form H2COO species with an activation barrier of 1.21 eV plays the rate determining step for the HCOO reaction pathway. The direct dissociation of CO2 to CO on D surface is kinetically and energetically prohibited. Methanol synthesis from CO hydrogenation on D surface is much facile comparing with the elementary steps involved in CO2 hydrogenation. The rate determining step of CO hydrogenation to methanol is the formation of H3CO species on the vacancy site with a barrier of 0.51 eV. ZrO2 support has significant effect on the suppressing of the dissociation of CO2 and stabilization of H2COO species on the surface of In2O3 catalyst.

A new molybdenum trioxide hydrate MoO3.1/3H2O and a new monoclinic form of MoO3

International Nuclear Information System (INIS)

Harb, F.; Gerand, B.; Nowogrocki, G.; Figlarz, M.

1986-01-01

A new hydrate of molybdenum trioxide MoO 3 .1/3H 2 O has been obtained by hydrothermal treatment at 110 0 C of either aqueous suspensions of MoO 3 .2H 2 O or aqueous molybdic acid solutions. The hydrate crystallizes in the orthorhombic system, lattice parameters are given; a structural model is proposed by comparison with the isostructural WO 3 .1/3H 2 O phase. The dehydration of MoO 3 .1/3H 2 O leads to a new anhydrous molybdenum trioxide, monoclinic, the structure of which is of ReO 3 type [fr

Tuning the electronic properties at the surface of BaBiO{sub 3} thin films

Energy Technology Data Exchange (ETDEWEB)

Ferreyra, C. [GIyA y INN, CNEA, Av.Gral Paz 1499, (1650), San Martín, Buenos Aires (Argentina); Departamento de Física, Facultad Ciencias Exactas y Naturales, Universidad de Buenos Aires (Argentina); Guller, F.; Llois, A. M.; Vildosola, V. [GIyA y INN, CNEA, Av.Gral Paz 1499, (1650), San Martín, Buenos Aires (Argentina); Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET) (Argentina); Marchini, F.; Williams, F. J. [Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET) (Argentina); Departamento de Química Inorgánica, Analítica y Química-Física, INQUIMAE-CONICET, Facultad Ciencias Exactas y Naturales, Universidad de Buenos Aires, Pabellón 2, Ciudad Universitaria, Buenos Aires (Argentina); Lüders, U. [CRISMAT, CNRS UMR 6508, ENSICAEN, 6 Boulevard Maréchal Juin, 14050 Caen Cedex 4 (France); Albornoz, C. [GIyA y INN, CNEA, Av.Gral Paz 1499, (1650), San Martín, Buenos Aires (Argentina); Leyva, A. G. [GIyA y INN, CNEA, Av.Gral Paz 1499, (1650), San Martín, Buenos Aires (Argentina); Escuela de Ciencia y Tecnología, UNSAM, Campus Miguelete, (1650), San Martín, Buenos Aires (Argentina); and others

2016-06-15

The presence of 2D electron gases at surfaces or interfaces in oxide thin films remains a hot topic in condensed matter physics. In particular, BaBiO{sub 3} appears as a very interesting system as it was theoretically proposed that its (001) surface should become metallic if a Bi-termination is achieved (Vildosola et al., PRL 110, 206805 (2013)). Here we report on the preparation by pulsed laser deposition and characterization of BaBiO{sub 3} thin films on silicon. We show that the texture of the films can be tuned by controlling the growth conditions, being possible to stabilize strongly (100)-textured films. We find significant differences on the spectroscopic and transport properties between (100)-textured and non-textured films. We rationalize these experimental results by performing first principles calculations, which indicate the existence of electron doping at the (100) surface. This stabilizes Bi ions in a 3+ state, shortens Bi-O bonds and reduces the electronic band gap, increasing the surface conductivity. Our results emphasize the importance of surface effects on the electronic properties of perovskites, and provide strategies to design novel oxide heterostructures with potential interface-related 2D electron gases.

Investigation of spin-reorientation phase transitions at surface and in volume of alpha-Fe sub 2 O sub 3 monocrystals

CERN Document Server

Kamzin, A S

2002-01-01

The magnetic structure of the surface layer and volume and the processes, observed by the spin-reorientation phase transition (SRPT), are studied in the direct comparison of the properties of the thin surface layer and the volume of the hematite (alpha-Fe sub 2 O sub 3) macroscopic crystals. The method of simultaneous gamma, X-ray and electron Moessbauer spectroscopy was used in the studies. The direct data on the existence of the transition layer on the hematite crystals surface are obtained. It is established, that the Morin-type SRPT in the sample volume occurs by a jump (the first-order phase transition). The SRPT in the surface layer as well as in the crystal volume is accompanied by formation of the intermediate state, wherein the low- and high-temperature phases coexist. The obtained experimental data on the SRPT mechanism in the surface layer agree well with the conclusions of the phenomenological theory

Erosion resistance comparison of alternative surface treatments

Science.gov (United States)

Česánek, Z.; Schubert, J.; Houdková, Š.

2017-05-01

Erosion is a process characterized by the particle separation and the damage of component functional surfaces. Thermal spraying technology HP/HVOF (High Pressure / High Velocity Oxygen Fuel) is commonly used for protection of component surfaces against erosive wear. Alloy as well as cermet based coatings meet the requirements for high erosion resistance. Wear resistance is in many cases the determining property of required component functioning. The application suitability of coating materials is particularly influenced by different hardness. This paper therefore presents an erosion resistance comparison of alloy and cermet based coatings. The coatings were applied on steel substrates and were subjected to the erosive test using the device for evaluation of material erosion resistance working on the principle of centrifugal erodent flow. Abrasive sand Al2O3 with grain size 212-250 μm was selected as an erosive material. For this purpose, the specimens were prepared by thermal spraying technology HP/HVOF using commercially available powders Stellite 6, NiCrBSi, Cr3C2-25%NiCr, Cr3C2-25%CoNiCrAlY, Hastelloy C-276 and experimental coating TiMoCN-29% Ni. Erosion resistance of evaluated coatings was compared with erosive resistance of 1.4923 high alloyed steel without nitridation and in nitrided state and further with surface treatment using technology PVD. According to the evaluation, the resulting erosive resistance depends not only on the selected erodent and surface protection, but also on the erodent impact angle.

Magnetic Fe{sub 3}O{sub 4}-Au core-shell nanostructures for surface enhanced Raman scattering

Energy Technology Data Exchange (ETDEWEB)

Wheeler, D.A.; Adams, S.A.; Zhang, J.Z. [Department of Chemistry and Biochemistry, University of California, Santa Cruz, Santa Cruz, CA 95064 (United States); Lopez-Luke, T. [Department of Chemistry and Biochemistry, University of California, Santa Cruz, Santa Cruz, CA 95064 (United States); Cento de Investigaciones en Optica, A.P. 1-948 Leon, Gto. 37150 (Mexico); Torres-Castro, A. [Universidad Autonoma de Nuevo Leon, A.P. 126-F, Monterrey, NL, 66450 (Mexico)

2012-11-15

The synthesis, structural and optical characterization, and application of superparamagnetic and water-dispersed Fe{sub 3}O{sub 4}-Au core-shell nanoparticles for surface enhanced Raman scattering (SERS) is reported. The structure of the nanoparticles was determined by scanning transmission electron microscopy (STEM) and high-resolution transmission electron microscopy (HRTEM). STEM images of the Fe{sub 3}O{sub 4}-Au core-shell nanoparticles reveal an average diameter of 120 nm and a high degree of surface roughness. The nanoparticles, which display superparamagnetic properties due to the core Fe{sub 3}O{sub 4} material, exhibit a visible surface plasmon resonance (SPR) peaked at 580 nm due to the outer gold shell. The nanoparticles are used as a substrate for surface enhanced Raman scattering (SERS) with rhodamine 6G (R6G) as a Raman reporter molecule. The SERS enhancement factor is estimated to be on the order of 10{sup 6}, which is {proportional_to} 2 times larger than that of conventional gold nanoparticles (AuNPs) under similar conditions. Significantly, magnetically-induced aggregation of the Fe{sub 3}O{sub 4}-Au core-shell nanoparticles substantially enhanced SERS activity compared to non-magnetically-aggregated Fe{sub 3}O{sub 4}-Au nanoparticles. This is attributed to both increased scattering from the aggregates as well as ''hot spots'' due to more junction sites in the magnetically-induced aggregates. The magnetic properties of the Fe{sub 3}O{sub 4} core, coupled with the optical properties of the Au shell, make the Fe{sub 3}O{sub 4}-Au nanoparticles unique for various potential applications including biological sensing and therapy. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Oxygen-vacancy defects on BaTiO3 (001) surface: a quantum chemical study

International Nuclear Information System (INIS)

Duque, Carlos; Stashans, Arvids

2003-01-01

A quantum-chemical study of technologically important BaTiO 3 crystal and oxygen-vacancy defects on its (001) surface is reported in the present work. The computations are made using a quantum-chemical method developed for periodic systems (crystals), which is based on the Hartree-Fock theory. The atomic rearrangement due to the surface creation is obtained for a pure BaTiO 3 by means of the periodic large unit cell (LUC) model and using an automated geometry optimisation procedure. The same technique is employed to study the electronic and structural properties of the material due to the presence of an O vacancy and F centre (two electrons trapped in an oxygen vacancy). The computations are carried out for both cubic and tetragonal lattices

Surface structural reconstruction of SrVO3 thin films on SrTiO3 (001)

Science.gov (United States)

Wang, Gaomin; Saghayezhian, Mohammad; Chen, Lina; Guo, Hangwen; Zhang, Jiandi

Paramagnetic metallic oxide SrVO3>(SVO) is an itinerant system known to undergo thickness-induced metal-insulator-transition (MIT) in ultrathin film form, which makes it a prototype system for the study of the mechanism behind metal-insulator-transition like structure distortion, electron correlations and disorder-induced localization. We have grown SrVO3 thin film with atomically flat surface through the layer-by-layer deposition by laser Molecular Beam Epitaxy (laser-MBE) on SrTiO3 (001) surface. Low Energy Electron Diffraction (LEED) measurements reveal that there is a (√2X √2) R45°surface reconstruction independent of film thickness. By using LEED-I(V) structure refinement, we determine the surface structure. In combination with X-ray Photoelectron Spectroscopy (XPS) and Scanning Tunneling Microscopy (STM), we discuss the implication on the MIT in ultrathin films below 2-3 unit cell thickness. This work is supported by the National Science Foundation under the NSF EPSCoR Cooperative Agreement No. EPS-1003897 with additional support from the Louisiana Board of Regents.

DFT studies of elemental mercury oxidation mechanism by gaseous advanced oxidation method: Co-interaction with H2O2 on Fe3O4 (111) surface

Science.gov (United States)

Zhou, Changsong; Song, Zijian; Zhang, Zhiyue; Yang, Hongmin; Wang, Ben; Yu, Jie; Sun, Lushi

2017-12-01

Density functional theory calculations have been carried out for H2O2 and Hg0 co-interaction on Fe3O4 (111) surface. On the Fetet1-terminated Fe3O4 (111) surface, the most favored configurations are H2O2 decomposition and produce two OH groups, which have strong interaction with Hg atom to form an OHsbnd Hgsbnd OH intermediate. The adsorbed OHsbnd Hgsbnd OH is stable and hardly detaches from the catalyst surface due to the highly endothermic process. A large amount of electron transfer has been found from Hg to the produced OH groups and has little irreversible effect on the Fe3O4 (111) surface. On the Feoct2-terminated Fe3O4 (111) surface, the Feoct2 site is more active than Fetet1 site. H2O2 decomposition and Hg0 oxidation processes are more likely to occur due to that the Feoct2 site both contains Fe2+ and Fe3+ cations. The calculations reveal that Hg0 oxidation by the OH radical produced from H2O2 is energetically favored. Additionally, Hg0 and H2O2 co-interaction mechanism on the Fe3O4 (111) interface has been investigated on the basis of partial local density of state calculation.

Ta2O5/ Al2O3/ SiO2 - antireflective coating for non-planar optical surfaces by atomic layer deposition

Science.gov (United States)

Pfeiffer, K.; Schulz, U.; Tünnermann, A.; Szeghalmi, A.

2017-02-01

Antireflective coatings are essential to improve transmittance of optical elements. Most research and development of AR coatings has been reported on a wide variety of plane optical surfaces; however, antireflection is also necessary on nonplanar optical surfaces. Physical vapor deposition (PVD), a common method for optical coatings, often results in thickness gradients on strongly curved surfaces, leading to a failure of the desired optical function. In this work, optical thin films of tantalum pentoxide, aluminum oxide and silicon dioxide were prepared by atomic layer deposition (ALD), which is based on self-limiting surface reactions. The results demonstrate that ALD optical layers can be deposited on both vertical and horizontal substrate surfaces with uniform thicknesses and the same optical properties. A Ta2O5/Al2O3/ SiO2 multilayer AR coating (400-700 nm) was successfully applied to a curved aspheric glass lens with a diameter of 50 mm and a center thickness of 25 mm.

Magneto-optical properties of BiFeO{sub 3} thin films using surface plasmon resonance technique

Energy Technology Data Exchange (ETDEWEB)

Paliwal, Ayushi; Sharma, Anjali [Department of Physics and Astrophysics, University of Delhi, Delhi 110007 (India); Tomar, Monika [Physics Department, Miranda House, University of Delhi, Delhi 110007 (India); Gupta, Vinay, E-mail: drguptavinay@gmail.com [Department of Physics and Astrophysics, University of Delhi, Delhi 110007 (India)

2014-09-01

Indigeneously assembled surface plasmon resonance (SPR) set up has been exploited to study the magnetic field dependent optical properties of BiFeO{sub 3} thin films. BiFeO{sub 3} thin films have been deposited onto gold (Au) coated glass prism by using pulsed laser deposition technique. The surface plasmon modes in prism/Au/BiFeO{sub 3}/air structure have been excited in Kretschmann configuration at the interface of Au/BiFeO{sub 3} thin films. The SPR reflectance curves obtained for prism/Au/BiFeO{sub 3}/air structure were utilized to investigate the optical properties of BiFeO{sub 3} thin films at optical frequency (λ=633 nm) as a function of applied magnetic field. SPR curves shows a continuous shift towards lower angles with increasing applied magnetic field, which indicate the promising application of ferromagnetic BiFeO{sub 3} film as a magnetic field sensor. Complex dielectric constant of deposited BiFeO{sub 3} film was determined by fitting the experimental SPR data with Fresnel's equations. The variation of complex dielectric constant and refractive index of BiFeO{sub 3} film was studied with increase in magnetic field, and the sensitivity of magnetic field sensor was found to be about 0.52 RIU/T.

Tuning the electronic properties of LaAlO3/SrTiO3 interfaces by irradiating the LaAlO3 surface with low-energy cluster ion beams

Science.gov (United States)

Ridier, Karl; Aureau, Damien; Bérini, Bruno; Dumont, Yves; Keller, Niels; Vigneron, Jackie; Etcheberry, Arnaud; Domengès, Bernadette; Fouchet, Arnaud

2018-01-01

We have investigated the effects of low-energy ion beam irradiations using argon clusters on the chemical and electronic properties of LaAlO3/SrTiO3 (LAO/STO) heterointerfaces by combining x-ray photoelectron spectroscopy (XPS) and electrical transport measurements. Due to its unique features, we demonstrate that a short-time cluster ion irradiation of the LAO surface induces significant modifications in the chemical properties of the buried STO substrate with (1) a lowering of Ti atoms oxidation states (from Ti4 + to Ti3 + and Ti2 +) correlated to the formation of oxygen vacancies at the LAO surface and (2) the creation of new surface states for Sr atoms. Contrary to what is generally observed by using higher energy ion beam techniques, this leads to an increase of the electrical conductivity at the LAO/STO interface. Our XPS data clearly reveal the existence of dynamical processes on the titanium and strontium atoms, which compete with the effect of the cluster ion beam irradiation. These relaxation effects are in part attributed to the diffusion of the ion-induced oxygen vacancies in the entire heterostructure since an increase of the interfacial metallicity is also evidenced far from the irradiated area. This paper highlights the possibility of tuning the electrical properties of LAO/STO interfaces by surface engineering, confirming experimentally the intimate connection between LAO chemistry and electronic properties of LAO/STO interfaces.

Exposure of metallic copper surface on Cu-Al2O3-carbon catalysts

NARCIS (Netherlands)

Menon, P.G.; Prasad, J.

1970-01-01

The bifunctional nature of Cu---Al2O3-on-carbon catalysts, used in the direct catalytic conversion of ethanol to ethyl acetate, prompted an examination of the dispersion of Cu on the composite catalyst. For this, the N2O-method of Osinga et al. for estimation of bare metallic copper surface on

The adsorption of Run (n = 1-4) on γ-Al2O3 Surface: A DFT study

Science.gov (United States)

Liu, Zhe; Guo, Yafei; Chen, Yu; Shen, Rong

2018-05-01

The density functional theory (DFT) was adopted to study the adsorption and growth of Run (n = 1-4) clusters on γ-Al2O3 surface, which is of great significances for the design of many important catalysts, especially for carbon dioxide methanation. It is found that both the Rusbnd Ru bond length and adsorption energy Eads of Ru clusters with the surface increase with the Run clusters increasing. The growth ability of the supported Run cluster is weaker than the gas phase Run clusters through comparing their respective growth process, which ascribes to the stabilization of γ-Al2O3 support. An interesting discovery is that the basin structure was supposed to be the most favorable adsorption geometry for Run clusters. Additionally, the distances between Ru atoms in the adsorbed clusters are longer than that in their isolated counterparts. Bader charge analysis was conducted for the most stable configurations of Run (n = 1-4) clusters on γ-Al2O3 surface as well. And the results suggest that Run (n = 1-4) clusters serve as the electron donators. The result of projected density of states (PDOS) shows that strong adsorption of Ru atom on the γ-Al2O3 surface correlates with strong interaction between d orbital of Ru atom and p orbital of Al or O atom of the Al2O3 support.

Luminescent Properties of Surface Functionalized BaTiO3 Embedded in Poly(methyl methacrylate)

Science.gov (United States)

Requena, Sebastian; Lacoul, Srijan; Strzhemechny, Yuri M.

2014-01-01

As-received BaTiO3 nanopowders of average grain sizes 50 nm and 100 nm were functionalized by (3-aminopropyl)triethoxysilane (APTES) and mixed with poly(methyl methacrylate)/toluene solution. The nanocomposite solution was spin coated on Si substrates to form thin films. The photoluminescence spectrum of the pure powder was composed of a bandgap emission at 3.0 eV and multiple bands centered about 2.5 eV. Surface functionalization of the BaTiO3 powder via APTES increases overall luminescence at room temperature while only enhancing bandgap emission at low-temperature. Polymer coating of the functionalized nanoparticles significantly enhances bandgap emissions while decreasing emissions associated with near-surface lattice distortions at 2.5 eV. PMID:28788468

Luminescent Properties of Surface Functionalized BaTiO3 Embedded in Poly(methyl methacrylate

Directory of Open Access Journals (Sweden)

Sebastian Requena

2014-01-01

Full Text Available As-received BaTiO3 nanopowders of average grain sizes 50 nm and 100 nm were functionalized by (3-aminopropyltriethoxysilane (APTES and mixed with poly(methyl methacrylate/toluene solution. The nanocomposite solution was spin coated on Si substrates to form thin films. The photoluminescence spectrum of the pure powder was composed of a bandgap emission at 3.0 eV and multiple bands centered about 2.5 eV. Surface functionalization of the BaTiO3 powder via APTES increases overall luminescence at room temperature while only enhancing bandgap emission at low-temperature. Polymer coating of the functionalized nanoparticles significantly enhances bandgap emissions while decreasing emissions associated with near-surface lattice distortions at 2.5 eV.

First-principles study of the adsorption of methanol at the α-Al2O3(0001) surface

International Nuclear Information System (INIS)

Borck, Oeyvind; Schroeder, Elsebeth

2006-01-01

We present density functional theory calculations of methanol molecular adsorption at the (0001) surface of α-Al 2 O 3 , for methanol coverages of 1/4 to 1 monolayer (ML). Adsorption energies, adsorption-induced restructuring of the surface, and induced changes to the electronic structure are calculated. We find that methanol bonds with its O atom to Al atoms at the α-Al 2 O 3 (0001) surface with an adsorption energy of 1.23 eV at coverage 1/4 ML, decreasing with coverage to 1.03 eV at 1 ML coverage. From calculations of the relaxed adsorption geometry and the angular dependence of the total energy, we predict an orientation of the adsorbed methanol molecule that has the molecular COH plane tilted away from the surface normal. The adsorption of methanol significantly restructures α-Al 2 O 3 (0001), especially for the outermost Al layer. Upon adsorption a small charge transfer from the molecule to the substrate takes place

Nano surface engineering of Mn 2 O 3 for potential light-harvesting application

KAUST Repository

Kar, Prasenjit; Sardar, Samim; Ghosh, Srabanti; Parida, Manas R.; Liu, Bo; Mohammed, Omar F.; Lemmens, Peter; Pal, Samir Kumar

2015-01-01

Manganese oxides are well known applied materials including their use as efficient catalysts for various environmental applications. Multiple oxidation states and their change due to various experimental conditions are concluded to be responsible for their multifaceted functionality. Here we demonstrate that the interaction of a small organic ligand with one of the oxide varieties induces completely new optical properties and functionalities (photocatalysis). We have synthesized Mn2O3 microspheres via a hydrothermal route and characterized them using scanning electron microscopy (SEM), X-ray diffraction (XRD) and elemental mapping (EDAX). When the microspheres are allowed to interact with the biologically important small ligand citrate, nanometer-sized surface functionalized Mn2O3 (NPs) are formed. Raman and Fourier transformed infrared spectroscopy confirm the covalent attachment of the citrate ligand to the dangling bond of Mn at the material surface. While cyclic voltammetry (CV) and X-ray photoelectron spectroscopy (XPS) analysis confirm multiple surface charge states after the citrate functionalization of the Mn2O3 NPs, new optical properties of the surface engineered nanomaterials in terms of absorption and emission emerge consequently. The engineered material offers a novel photocatalytic functionality to the model water contaminant methylene blue (MB). The effect of doping other metal ions including Fe3+ and Cu2+ on the optical and catalytic properties is also investigated. In order to prepare a prototype for potential environmental application of water decontamination, we have synthesized and duly functionalized the material on the extended surface of a stainless steel metal mesh (size 2 cm × 1.5 cm, pore size 150 μm × 200 μm). We demonstrate that the functionalized mesh always works as a "physical" filter of suspended particulates. However, it works as a "chemical" filter (photocatalyst) for the potential water soluble contaminant (MB) in the presence

Microwave surface resistance of bulk YBa2Cu3O6+x material

Science.gov (United States)

Fathy, A.; Kalokitis, D.; Belohoubek, E.; Sundar, H. G. K.; Safari, A.

1988-10-01

Superconducting Y-Ba-Cu-O samples were prepared by conventional solid-state reaction. The microwave surface resistance of 1:2:3 compound superconductor material was measured in a special disk resonator structure at 10 GHz. At liquid-nitrogen temperatures the microwave surface resistance is comparable to that of Au. At lower temperature (~10 K) the surface resistance is an order of magnitude lower than that of Au at the same temperature.

Sorption of U(VI) in surfaces of SrTiO{sub 3}; Sorcion de U(VI) en superficies de SrTiO{sub 3}

Energy Technology Data Exchange (ETDEWEB)

Ortiz O, H.B.; Ordonez R, E.; Fernandez V, S.M. [ININ, 52045 Ocoyoacac, Estado de Mexico (Mexico)

2004-07-01

In this work is presented the physico chemical characterization and evaluation of those surface properties and of sorption of U on the SrTiO{sub 3} like possible candidate for contention barrier in the deep geological confinement. The made studies showed that the SrTiO{sub 3} presents maximum levels of sorption of positive nature species (mainly UO{sub 2}{sup 2+} and UO{sub 2}NO{sub 3}{sup +}). (Author)

First-principles study of the (001) surface of cubic Ba0.5Sr0.5TiO3

International Nuclear Information System (INIS)

Wang, Yuan Xu

2008-01-01

We have theoretically investigated basic properties of the (001) surface of cubic Ba 0.5 Sr 0.5 TiO 3 (BST) by the plane-wave pseudopotential method within the local-density approximation. For the BaSrO 2 -terminated surface, the surface-layer Sr atoms move inward and the surface-layer Ba atoms move outward. Moreover, the displacement of the surface-layer Sr atoms is much larger than the surface-layer Ba atoms. The rumpling of the BaSrO 2 -terminated surface is much larger than that of the Ti 2 O 4 -terminated one. The surface state appears in the band structure of the Ti 2 O 4 -terminated surface of BST. Based on the results of the calculated grand thermodynamic potential, only the BaSrO 2 -terminated surface can exist in the (001) surface of cubic BST. (copyright 2008 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Single crystalline Co3O4 nanocrystals exposed with different crystal planes for Li-O2 batteries.

Science.gov (United States)

Su, Dawei; Dou, Shixue; Wang, Guoxiu

2014-08-29

Single crystalline Co3O4 nanocrystals exposed with different crystal planes were synthesised, including cubic Co3O4 nanocrystals enclosed by {100} crystal planes, pseudo octahedral Co3O4 enclosed by {100} and {110} crystal planes, Co3O4 nanosheets exposed by {110} crystal planes, hexagonal Co3O4 nanoplatelets exposed with {111} crystal planes, and Co3O4 nanolaminar exposed with {112} crystal planes. Well single crystalline features of these Co3O4 nanocrystals were confirmed by FESEM and HRTEM analyses. The electrochemical performance for Li-O2 batteries shows that Co3O4 nanocrystals can significantly reduce the discharge-charge over-potential via the effect on the oxygen evolution reaction (OER). From the comparison on their catalytic performances, we found that the essential factor to promote the oxygen evolution reactions is the surface crystal planes of Co3O4 nanocrystals, namely, crystal planes-dependent process. The correlation between different Co3O4 crystal planes and their effect on reducing charge-discharge over-potential was established: {100} < {110} < {112} < {111}.

Evolution of the SrTiO3/MoO3 interface electronic structure: An in situ photoelectron spectroscopy study

KAUST Repository

Du, Yuanmin; Peng, Haiyang; Mao, Hongying; Jin, Kexin; Wang, Hong; Li, Feng; Gao, Xingyu; Chen, Wei; Wu, Tao

2015-01-01

Modifying the surface energetics, particularly the work function, of advanced materials is of critical importance for a wide range of surface- and interface-based devices. In this work, using in situ photoelectron spectroscopy, we investigated the evolution of electronic structure at the SrTiO3 surface during the growth of ultrathin MoO3 layers. Thanks to the large work function difference between SrTiO3 and MoO3, the energy band alignment on the SrTiO3 surface is significantly modified. The charge transfer and dipole formation at the SrTiO3/MoO3 interface leads to a large modulation of work function and an apparent doping in SrTiO3. The measured evolution of electronic structure and upward band bending suggest that the growth of ultrathin MoO3 layers is a powerful tool to modulate the surface energetics of SrTiO3, and this surface-engineering approach could be generalized to other functional oxides.

Evolution of the SrTiO3/MoO3 interface electronic structure: An in situ photoelectron spectroscopy study

KAUST Repository

Du, Yuanmin

2015-05-12

Modifying the surface energetics, particularly the work function, of advanced materials is of critical importance for a wide range of surface- and interface-based devices. In this work, using in situ photoelectron spectroscopy, we investigated the evolution of electronic structure at the SrTiO3 surface during the growth of ultrathin MoO3 layers. Thanks to the large work function difference between SrTiO3 and MoO3, the energy band alignment on the SrTiO3 surface is significantly modified. The charge transfer and dipole formation at the SrTiO3/MoO3 interface leads to a large modulation of work function and an apparent doping in SrTiO3. The measured evolution of electronic structure and upward band bending suggest that the growth of ultrathin MoO3 layers is a powerful tool to modulate the surface energetics of SrTiO3, and this surface-engineering approach could be generalized to other functional oxides.

Surface properties of nanostructured NiO undergoing electrochemical oxidation in 3-methoxy-propionitrile

International Nuclear Information System (INIS)

Bonomo, Matteo; Marrani, Andrea Giacomo; Novelli, Vittoria; Awais, Muhammad; Dowling, Denis P.; Vos, Johannes G.; Dini, Danilo

2017-01-01

Highlights: • NiO porous thin films were prepared via RDS technique. • NiO electrodes were characterized in a nitrile based electrochemical cell. • NiO electrodes were studied by means of XPS. • The XP spectra excluded the formation of phases other than NiO. • The presence of ClO 4 − as charge balancing species was evidenced. - Abstract: Nanostructured nickel oxide (NiO) was deposited in the configuration of thin film (thickness, l = 2–6 μm) onto fluorine-doped tin oxide (FTO) substrates via plasma-assisted rapid discharge sintering (RDS). Electrochemical cycling of RDS NiO in 3-methoxy-propionitrile (3-MPN) revealed two characteristic peaks of NiO oxidation which were associated to the surface-confined redox processes Ni(II) → Ni(III) and Ni(III) → Ni(IV). Grazing angle X-ray photoelectron spectroscopy (XPS) was conducted ex-situ on NiO electrodes in both pristine and oxidized states. Oxidized NiO samples for XPS experiments were obtained in the potentiostatic mode through the polarization of NiO at its two characteristic potentials of oxidation. The XPS analysis allowed to ascertain the electronic structure of the nanoporous NiO framework, and verify the adsorption of perchlorate and chloride anions onto NiO surface due to the compensation of the charge stored in oxidized NiO. XPS also revealed that the spectrum within the region characteristic of Ni 2p ionization does not vary considerably with the state of charge of the nickel centres. This finding is in evident contrast to what has been observed for the same system when it undergoes electrochemical oxidation in aqueous electrolyte.

Surface properties of nanostructured NiO undergoing electrochemical oxidation in 3-methoxy-propionitrile

Energy Technology Data Exchange (ETDEWEB)

Bonomo, Matteo [Department of Chemistry, University of Rome “La Sapienza”, Piazzale Aldo Moro 5, 00185 Rome (Italy); Marrani, Andrea Giacomo, E-mail: andrea.marrani@uniroma1.it [Department of Chemistry, University of Rome “La Sapienza”, Piazzale Aldo Moro 5, 00185 Rome (Italy); Novelli, Vittoria [Department of Chemistry, University of Rome “La Sapienza”, Piazzale Aldo Moro 5, 00185 Rome (Italy); Awais, Muhammad [Department of Industrial Engineering, “King Abdulaziz” University, Rabigh (Saudi Arabia); Solar Energy Conversion Strategic Research Cluster, University College Dublin (UCD), Belfield, Dublin 4 (Ireland); Dowling, Denis P. [Solar Energy Conversion Strategic Research Cluster, University College Dublin (UCD), Belfield, Dublin 4 (Ireland); School of Mechanical and Materials Engineering, University College Dublin (UCD), Belfield, Dublin 4 (Ireland); Vos, Johannes G. [School of Chemical Sciences, Dublin City University (DCU), Glasnevin, Dublin 9 (Ireland); Dini, Danilo [Department of Chemistry, University of Rome “La Sapienza”, Piazzale Aldo Moro 5, 00185 Rome (Italy); Solar Energy Conversion Strategic Research Cluster, University College Dublin (UCD), Belfield, Dublin 4 (Ireland)

2017-05-01

Highlights: • NiO porous thin films were prepared via RDS technique. • NiO electrodes were characterized in a nitrile based electrochemical cell. • NiO electrodes were studied by means of XPS. • The XP spectra excluded the formation of phases other than NiO. • The presence of ClO{sub 4}{sup −} as charge balancing species was evidenced. - Abstract: Nanostructured nickel oxide (NiO) was deposited in the configuration of thin film (thickness, l = 2–6 μm) onto fluorine-doped tin oxide (FTO) substrates via plasma-assisted rapid discharge sintering (RDS). Electrochemical cycling of RDS NiO in 3-methoxy-propionitrile (3-MPN) revealed two characteristic peaks of NiO oxidation which were associated to the surface-confined redox processes Ni(II) → Ni(III) and Ni(III) → Ni(IV). Grazing angle X-ray photoelectron spectroscopy (XPS) was conducted ex-situ on NiO electrodes in both pristine and oxidized states. Oxidized NiO samples for XPS experiments were obtained in the potentiostatic mode through the polarization of NiO at its two characteristic potentials of oxidation. The XPS analysis allowed to ascertain the electronic structure of the nanoporous NiO framework, and verify the adsorption of perchlorate and chloride anions onto NiO surface due to the compensation of the charge stored in oxidized NiO. XPS also revealed that the spectrum within the region characteristic of Ni 2p ionization does not vary considerably with the state of charge of the nickel centres. This finding is in evident contrast to what has been observed for the same system when it undergoes electrochemical oxidation in aqueous electrolyte.

Preparation and tribological properties of surface-modified nano-Y{sub 2}O{sub 3} as additive in liquid paraffin

Energy Technology Data Exchange (ETDEWEB)

Yu Lin, E-mail: gych@gdut.edu.cn [School of Chemical Engineering and Light Industry, Guangdong University of Technology, Guangzhou 510006 (China); Zhang Lin; Ye Fei; Sun Ming; Cheng Xiaoling; Diao Guiqiang [School of Chemical Engineering and Light Industry, Guangdong University of Technology, Guangzhou 510006 (China)

2012-12-15

Highlights: Black-Right-Pointing-Pointer Nano-Y{sub 2}O{sub 3} was for the first time used as lubricant additive in liquid paraffin. Black-Right-Pointing-Pointer The nano-Y{sub 2}O{sub 3} modified by a coupling-grafting method shows good dispersibility in liquid paraffin. Black-Right-Pointing-Pointer The surface-modified nano-Y{sub 2}O{sub 3} considerably improves the tribological performances of liquid paraffin. - Abstract: Surface-modified nano-Y{sub 2}O{sub 3} was prepared by a coupling-grafting method with vinyl methylerichlorosilane and methyl methacrylate as the coupling agent and grafting agent, respectively. The prepared samples were characterized by X-ray diffraction (XRD), Fourier transform infrared spectra (FT-IR), transmission electron micrograph (TEM) and thermal gravimetric analysis (TGA). The tribological properties of the surface-modified nano-Y{sub 2}O{sub 3} as additive in liquid paraffin were evaluated with a four-ball tester. The results show that the nano-Y{sub 2}O{sub 3} keeps its original crystalline structure after surface modification, and the modified nano-Y{sub 2}O{sub 3} forms a core-shell structure with an average particle size of 24.5 nm. The maximum non-seizure load (P{sub B} value) and sintered load (P{sub D} value) increase by 25% and 26.9%, respectively, when compared with those of liquid paraffin, and the wear scar diameter (WSD) also decrease by 21% when 0.10% surface-modified nano-Y{sub 2}O{sub 3} was added. The protective inorganic-organic film formed by nano-Y{sub 2}O{sub 3} and organic modifiers plays an important role in the improved tribological properties of liquid paraffin.

Fractal approach to surface roughness of TiO{sub 2}/WO{sub 3} coatings formed by plasma electrolytic oxidation process

Energy Technology Data Exchange (ETDEWEB)

Rožić, L.J., E-mail: ljrozic@nanosys.ihtmbg.ac.rs [University of Belgrade, IChTM-Department of Catalysis and Chemical Engineering, Njegoševa 12, Belgrade (Serbia); Petrović, S.; Radić, N. [University of Belgrade, IChTM-Department of Catalysis and Chemical Engineering, Njegoševa 12, Belgrade (Serbia); Stojadinović, S. [University of Belgrade, Faculty of Physics, Studentski trg 12-16, Belgrade (Serbia); Vasilić, R. [Faculty of Environmental Governance and Corporate Responsibility, Educons University, Vojvode Putnika 87, Sremska Kamenica (Serbia); Stefanov, P. [Institute of General and Inorganic Chemistry, Bulgarian Academy of Sciences, Sofia 1113 (Bulgaria); Grbić, B. [University of Belgrade, IChTM-Department of Catalysis and Chemical Engineering, Njegoševa 12, Belgrade (Serbia)

2013-07-31

In this study, we have shown that atomic force microscopy is a powerful technique to study the fractal parameters of TiO{sub 2}/WO{sub 3} coatings prepared by plasma electrolytic oxidation (PEO) process. Since the surface roughness of obtained oxide coatings affects their physical properties, an accurate description of roughness parameters is highly desirable. The surface roughness, described by root mean squared and arithmetic average values, is analyzed considering the scans of a series of atomic force micrographs. The results show that the oxide coatings exhibit lower surface roughness in initial stage of PEO process. Also, the surfaces of TiO{sub 2}/WO{sub 3} coatings exhibit fractal behavior. Positive correlation between the fractal dimension and surface roughness of the surfaces of TiO{sub 2}/WO{sub 3} coatings in initial stage of PEO process was found. - Highlights: • TiO{sub 2}/WO{sub 3} coatings were obtained by plasma electrolytic oxidation. • Oxide coatings exhibit lower surface roughness in initial stage of process. • The surfaces of TiO{sub 2}/WO{sub 3} coatings exhibit fractal behavior.

Sb2S3 surface modification induced remarkable enhancement of TiO2 core/shell nanowries solar cells

International Nuclear Information System (INIS)

Meng, Xiuqing; Wang, Xiaozhou; Zhong, Mianzeng; Wu, Fengmin; Fang, Yunzhang

2013-01-01

This study presents the fabrication of a novel dye-sensitized solar cell with Sb 2 S 3 -modified TiO 2 nanowire (NW) arrays/TiO 2 nanoparticles (NP) (TiO 2(NWs) /TiO 2(NPs) /Sb 2 S 3 ) as the anodes and N719 dye as the sensitizer. A solar conversion efficiency of 4.91% at 1 sun illumination was achieved for the composite cell, which is markedly higher than the efficiency rates obtained using TiO 2 and TiO 2(NWs) /Sb 2 S 3 /TiO 2(NPs) NW cells, calculated at 2.36% and 3.11%, respectively. The improved efficiency results from the large surface area of the NPs, as well as the expansion of the light absorption region and high absorption coefficient by Sb 2 S 3 surface modification. - Graphical abstract: A novel TiO 2(NWs) /TiO 2(NPs) /Sb 2 S 3 dye sensitized solar cells (DSSCs) is fabricated, a solar conversion efficiency of 4.91 % at 1 sun illumination is achieved. Highlights: ► We fabricate sandwich structured TiO 2 dye-sensitized solar cells. ► The anode of the solar cells consist of Sb 2 S 3 modified TiO 2 nanowire arrays/TiO 2 nanopartices. ► A solar conversion efficiency of 4.91% at 1 sun illumination is achieved. ► The high efficiency results from large surface area and expanded light adsorption of the anode

Influence of excess sodium ions on the specific surface area formation in a NiO-Al2O3 catalyst prepared by different methods

Directory of Open Access Journals (Sweden)

Lazić M.M.

2008-01-01

Full Text Available The influence of sodium ions on the specific surface area of a NiO-Al2O3 catalyst in dependence of nickel loading (5, 10, and 20 wt% Ni, temperature of heat treatment (400, 700 and 1100oC and the method of sample preparation was investigated. Low temperature nitrogen adsorption (LTNA, X-ray diffraction (XRD and scanning electron microscopy (SEM were applied for sample characterization. Dramatic differences in the specific surface area were registered between non-rinsed and rinsed Al2O3 and NiO-Al2O3 samples. The lagged sodium ions promote sintering of non-rinsed catalyst samples.

Comparison of modification strategies towards enhanced charge carrier separation and photocatalytic degradation activity of metal oxide semiconductors (TiO{sub 2}, WO{sub 3} and ZnO)

Energy Technology Data Exchange (ETDEWEB)

Kumar, S. Girish [Department of Physics, Indian Institute of Science, Bengaluru, 560012 Karnataka (India); Department of Chemistry, School of Engineering and Technology, CMR University, Bengaluru, 562149, Karnataka (India); Rao, K.S.R. Koteswara, E-mail: raoksrk@gmail.com [Department of Physics, Indian Institute of Science, Bengaluru, 560012 Karnataka (India)

2017-01-01

Graphical abstract: Semiconductor metal oxides: Modifications, charge carrier dynamics and photocatalysis. - Highlights: • TiO{sub 2}, WO{sub 3} and ZnO based photocatalysis is reviewed. • Advances to improve the efficiency are emphasized. • Differences and similarities in the modifications are highlighted. • Charge carrier dynamics for each strategy are discussed. - Abstract: Metal oxide semiconductors (TiO{sub 2}, WO{sub 3} and ZnO) finds unparalleled opportunity in wastewater purification under UV/visible light, largely encouraged by their divergent admirable features like stability, non-toxicity, ease of preparation, suitable band edge positions and facile generation of active oxygen species in the aqueous medium. However, the perennial failings of these photocatalysts emanates from the stumbling blocks like rapid charge carrier recombination and meager visible light response. In this review, tailoring the surface-bulk electronic structure through the calibrated and veritable approaches such as impurity doping, deposition with noble metals, sensitizing with other compounds (dyes, polymers, inorganic complexes and simple chelating ligands), hydrogenation process (annealing under hydrogen atmosphere), electronic integration with other semiconductors, modifying with carbon nanostructures, designing with exposed facets and tailoring with hierarchical morphologies to overcome their critical drawbacks are summarized. Taking into account the materials intrinsic properties, the pros and cons together with similarities and striking differences for each strategy in specific to TiO{sub 2}, WO{sub 3} & ZnO are highlighted. These subtlety enunciates the primacy for improving the structure-electronic properties of metal oxides and credence to its fore in the practical applications. Future research must focus on comparing the performances of ZnO, TiO{sub 2} and WO{sub 3} in parallel to get insight into their photocatalytic behaviors. Such comparisons not only reveal

Adsorption of small palladium clusters on the relaxed α-Al2O3(0001) surface

DEFF Research Database (Denmark)

Gomes, J.R.B.; Lodziana, Zbiegniew; Illas, F.

2003-01-01

of supported Pd-3 is largely distorted from the gas-phase equilibrium geometry whereas the structure of supported Pd-4 is less distorted and reminiscent of the most stable gas-phase isomer. Consequently, the adhesion energy of Pd-3 on the relaxed alpha-Al2O3(0001) surface is smaller than that of Pd-4...... adsorption on other oxide surfaces, there are no preferred adsorption sites for Pd deposited on the corundum surface....

Surface desorption and bulk diffusion models of tritium release from Li{sub 2}TiO{sub 3} and Li{sub 2}ZrO{sub 3} pebbles

Energy Technology Data Exchange (ETDEWEB)

Avila, R.E., E-mail: ravila@cchen.c [Departamento de Materiales Nucleares, Comision Chilena de Energia Nuclear, Cas. 188-D, Santiago (Chile); Pena, L.A.; Jimenez, J.C. [Departamento de Produccion y Servicios, Comision Chilena de Energia Nuclear, Cas. 188-D, Santiago (Chile)

2010-10-30

The release of tritium from Li{sub 2}TiO{sub 3} and Li{sub 2}ZrO{sub 3} pebbles, in batch experiments, is studied by means of temperature programmed desorption. Data reduction focuses on the analysis of the non-oxidized and oxidized tritium components in terms of release limited by diffusion from the bulk of ceramic grains, or by first or second order surface desorption. By analytical and numerical methods the in-furnace tritium release is deconvoluted from the ionization chamber transfer functions, for which a semi-empirical form is established. The release from Li{sub 2}TiO{sub 3} follows second order desorption kinetics, requiring a temperature for a residence time of 1 day (T{sub 1dRes}) of 620 K, and 603 K, of the non-oxidized, and the oxidized components, respectively. The release from Li{sub 2}ZrO{sub 3} appears as limited by either diffusion from the bulk of the ceramic grains, or by first order surface desorption, the first possibility being the more probable. The respective values of T{sub 1dRes} for the non-oxidized component are 661 K, according to the first order surface desorption model, and 735 K within the bulk diffusion limited model.

Effect of surface modification of BiFeO3 on the dielectric, ferroelectric, magneto-dielectric properties of polyvinylacetate/BiFeO3 nanocomposites

Directory of Open Access Journals (Sweden)

O. P. Bajpai

2014-09-01

Full Text Available Bismuth ferrite (BiFeO3 is considered as one of the most promising materials in the field of multiferroics. In this work, a simple green route as well as synthetic routes has been used for the preparation of pure phase BiFeO3. An extract of Calotropis Gigantea flower was used as a reaction medium in green route. In each case so formed BiFeO3 particles are of comparable quality. These particles are in the range of 50–60 nm and exhibit mixed morphology (viz., spherical and cubic as confirmed by TEM analysis. These pure phase BiFeO3 nanoparticles were first time surface modified effectively by mean of two silylating agent’s viz., tetraethyl orthosilicate (TEOS and (3-Aminopropyltriethoxysilane (APTES. Modified and unmodified BiFeO3 nanoparticles were efficiently introduced into polyvinylacetate (PVAc matrix. It has been shown that nanocomposite prepared by modified BiFeO3 comprise superior dispersion characteristics, improved ferroelectric properties and favorable magneto-dielectric properties along with excellent wettability in compare to nanocomposite prepared by unmodified BiFeO3. These preliminary results demonstrate possible applications of this type of nanocomposites particularly in the field of multiferroic coating and adhesives.

Comparison of pharmaceutical abatement in various water matrices by conventional ozonation, peroxone (O3/H2O2), and an electro-peroxone process.

Science.gov (United States)

Wang, Huijiao; Zhan, Juhong; Yao, Weikun; Wang, Bin; Deng, Shubo; Huang, Jun; Yu, Gang; Wang, Yujue

2018-03-01

Pharmaceutical abatement in a groundwater (GW), surface water (SW), and secondary effluent (SE) by conventional ozonation, the conventional peroxone (O 3 /H 2 O 2 ), and the electro-peroxone (E-peroxone) processes was compared in batch tests. SE had significantly more fast-reacting dissolved organic matter (DOM) moieties than GW and SW. Therefore, O 3 decomposed much faster in SE than in GW and SW. At specific ozone doses of 0.5-1.5 mg O 3 /mg dissolved organic carbon (DOC), the application of O 3 /H 2 O 2 and E-peroxone process (by adding external H 2 O 2 stocks or in-situ generating H 2 O 2 from cathodic O 2 reduction during ozonation) similarly enhanced the OH yield from O 3 decomposition by ∼5-12% and 5-7% in GW and SW, respectively, compared to conventional ozonation. In contrast, due to the slower reaction kinetics of O 3 with H 2 O 2 than O 3 with fast-reacting DOM moieties, the addition or electro-generation of H 2 O 2 hardly increased the OH yield (<4% increases) in SE. Corresponding to the changes in the OH yields, the abatement efficiencies of ozone-resistant pharmaceuticals (ibuprofen and clofibric acid) increased evidently in GW (up to ∼14-18% at a specific ozone dose of 1.5 mg O 3 /mg DOC), moderately in SW (up to 6-10% at 0.5 mg O 3 /mg DOC), and negligibly in SE during the O 3 /H 2 O 2 and E-peroxone treatment compared to conventional ozonation. These results indicate that similar to the conventional O 3 /H 2 O 2 process, the E-peroxone process can more pronouncedly enhance O 3 transformation to OH, and thus increase the abatement efficiency of ozone-resistant pharmaceuticals in water matrices exerting relatively high ozone stability (e.g., groundwater and surface water with low DOM contents). Therefore, by installing electrodes in existing ozone reactors, the E-peroxone process may provide a convenient way to enhance pharmaceutical abatement in drinking water applications, where groundwater and surface water with low DOM contents are used as

Protein surface labeling reactivity of N-hydroxysuccinimide esters conjugated to Fe{sub 3}O{sub 4}@SiO{sub 2} magnetic nanoparticles

Energy Technology Data Exchange (ETDEWEB)

Pirani, Parisa; Patil, Ujwal S.; Apsunde, Tushar Dattu; Trudell, Mark L.; Cai, Yang, E-mail: ycai@chnola-research.org; Tarr, Matthew A., E-mail: mtarr@uno.edu [University of New Orleans, Department of Chemistry (United States)

2015-09-15

The N-hydroxysuccinimide (NHS) ester moiety is one of the most widely used amine reactive groups for covalent conjugation of proteins/peptides to other functional targets. In this study, a cleave-analyze approach was developed to quantify NHS ester groups conjugated to silica-coated iron oxide magnetic nanoparticles (Fe{sub 3}O{sub 4}@SiO{sub 2} MNPs). The fluorophore dansylcadaverine was attached to Fe{sub 3}O{sub 4}@SiO{sub 2} magnetic nanoparticles (MNPs) via reaction with NHS ester groups, and then released from the MNPs by cleavage of the disulfide bond in the linker between the fluorophore and the MNPs moiety. The fluorophore released from Fe{sub 3}O{sub 4}@SiO{sub 2} MNPs was fluorometrically measured, and the amount of fluorophore should be equivalent to the quantity of the NHS ester groups on the surface of Fe{sub 3}O{sub 4}@SiO{sub 2} MNPs that participated in the fluorophore conjugation reaction. Another sensitive and semiquantitative fluorescence microscopic test was also developed to confirm the presence of NHS ester groups on the surface of Fe{sub 3}O{sub 4}@SiO{sub 2} MNPs. Surface-conjugated NHS ester group measurements were primarily performed on Fe{sub 3}O{sub 4}@SiO{sub 2} MNPs of 100–150 nm in diameter and also on 20-nm nanoparticles of the same type but prepared by a different method. The efficiency of labeling native proteins by NHS ester-coated Fe{sub 3}O{sub 4}@SiO{sub 2} MNPs was explored in terms of maximizing the number of MNPs conjugated per BSA molecule or maximizing the number of BSA molecules conjugated per each nanoparticle. Maintaining the amount of fresh NHS ester moieties in the labeling reaction system was essential especially when maximizing the number of MNPs conjugated per protein molecule. The methodology demonstrated in this study can serve as a guide in labeling the exposed portions of proteins by bulky multivalent labeling reagents.

THE APPLICATION OF STEREOLOGY METHOD FOR ESTIMATING THE NUMBER OF 3D BaTiO3 – CERAMIC GRAINS CONTACT SURFACES

Directory of Open Access Journals (Sweden)

Vojislav V Mitić

2011-05-01

Full Text Available Methods of stereological study are of great importance for structural research of electronic ceramic materials including BaTiO3-ceramic materials. The broad application of ceramics, based on barium-titanate, in advanced electronics nowadays demands a constant research of its structure, that through the correlation structureproperties, a fundamental in the basic materials properties prognosis triad (technology-structure-properties, leads to further prognosis and properties design of these ceramics. Microstructure properties of BaTiO3- ceramic material, expressed in grains' boundary contact, are of basic importance for electric properties of this material, particularly the capacity. In this paper, a significant step towards establishing control under capacitive properties of BaTiO3-ceramics is being done by estimating the number of grains contact surfaces. Defining an efficient stereology method for estimating the number of BaTiO3-ceramic grains contact surfaces, we have started from a mathematical model of mutual grains distribution in the prescribed volume of BaTiO3-ceramic sample. Since the real microstructure morphology of BaTiO3-ceramics is in some way disordered, spherical shaped grains, using computer-modelling methods, are approximated by polyhedra with a great number of small convex polygons. By dividing the volume of BaTiO3-ceramic sample with the definite number of parallel planes, according to a given pace, into the intersection plane a certain number of grains contact surfaces are identified. According to quantitative estimation of 2D stereological parameters the modelled 3D internal microstructure is obtained. Experiments were made by using the scanning electronic microscopy (SEM method with the ceramic samples prepared under pressing pressures up to 150 MPa and sintering temperature up to 1370°C while the obtained microphotographs were used as a base of confirming the validity of presented stereology method. This paper, by applying

Study on adsorption of O2 on LaFe1−xMgxO3 (0 1 0) surface by density function theory calculation

International Nuclear Information System (INIS)

Liu, Xing; Cheng, Bin; Hu, Jifan; Qin, Hongwei

2012-01-01

Highlights: ► Mg-doping can change the electronic properties of LaFeO 3 (0 1 0) surface by decreasing the band gap. ► The position and content of Mg-doping can both affect the ability to adsorb O 2 . ► The strong hybridization between O 2 p and Fe d orbital is the origin of binding mechanism. - Abstract: The adsorption of O 2 on the clean and Mg doped LaFeO 3 (0 1 0) surface has been investigated using the density functional theory (DFT) method. Calculation results show that Mg-doping can change the electronic properties of LaFeO 3 (0 1 0) surface by decreasing the band gap. When Mg ions were not on the first layer of the surface, with increasing Mg content the adsorption of O 2 was enhanced. When Mg ions were on the first layer, the adsorption of O 2 was weakened with the increase of Mg content. The analysis results of the DOS indicated that the Mg ion and adsorbed O 2 had no strong hybridization, and the bonding mechanism was originated from the strong hybridization between the O p and Fe d orbital. Referring to all the calculation results, it was found that except for the increase of stability of oxygen adsorption, the Mg doping could not improve the sensitivity to O 2 .

Surface characterization of poly(methylmethacrylate) based nanocomposite thin films containing Al{sub 2}O{sub 3} and TiO{sub 2} nanoparticles

Energy Technology Data Exchange (ETDEWEB)

Lewis, S., E-mail: Scott.Lewis@Manchester.ac.u [School of Physics and Astronomy, Radio Astronomy Technology Group, University of Manchester, Turing Building, Oxford Rd, Manchester, M13 9PL (United Kingdom); Haynes, V. [School of Physics and Astronomy, Radio Astronomy Technology Group, University of Manchester, Turing Building, Oxford Rd, Manchester, M13 9PL (United Kingdom); Wheeler-Jones, R. [Institute of Advanced Materials and Energy Systems, Cardiff School of Engineering, Queen' s Buildings, The Parade, Cardiff CF24 3AA (United Kingdom); Sly, J. [School of Electrical and Electronic Engineering, Microelectronics and Nanostructures group, The University of Manchester, Sackville St Building, Sackville St, Manchester, M60 1QD (United Kingdom); Perks, R.M. [Institute of Advanced Materials and Energy Systems, Cardiff School of Engineering, Queen' s Buildings, The Parade, Cardiff CF24 3AA (United Kingdom); Piccirillo, L. [School of Physics and Astronomy, Radio Astronomy Technology Group, University of Manchester, Turing Building, Oxford Rd, Manchester, M13 9PL (United Kingdom)

2010-03-01

Poly(methylmethacrylate) (PMMA) based nanocomposite electron beam resists have been demonstrated by spin coating techniques. When TiO{sub 2} and Al{sub 2}O{sub 3} nanoparticles were directly dispersed into the PMMA polymer matrix, the resulting nanocomposites produced poor quality films with surface roughnesses of 322 and 402 nm respectively. To improve the surface of the resists, the oxide nanoparticles were encapsulated in toluene and methanol. Using the zeta potential parameter, it was found that the stabilities of the toluene/oxide nanoparticle suspensions were 7.7 mV and 19.4 mV respectively, meaning that the suspension was not stable. However, when the TiO{sub 2} and Al{sub 2}O{sub 3} nanoparticles were encapsulated in methanol the zeta potential parameter was 31.9 mV and 39.2 mV respectively. Therefore, the nanoparticle suspension was stable. This method improved the surface roughness of PMMA based nanocomposite thin films by a factor of 6.6 and 6.4, when TiO{sub 2} and Al{sub 2}O{sub 3} were suspended in methanol before being dispersed into the PMMA polymer.

Molecular surface representation using 3D Zernike descriptors for protein shape comparison and docking.

Science.gov (United States)

Kihara, Daisuke; Sael, Lee; Chikhi, Rayan; Esquivel-Rodriguez, Juan

2011-09-01

The tertiary structures of proteins have been solved in an increasing pace in recent years. To capitalize the enormous efforts paid for accumulating the structure data, efficient and effective computational methods need to be developed for comparing, searching, and investigating interactions of protein structures. We introduce the 3D Zernike descriptor (3DZD), an emerging technique to describe molecular surfaces. The 3DZD is a series expansion of mathematical three-dimensional function, and thus a tertiary structure is represented compactly by a vector of coefficients of terms in the series. A strong advantage of the 3DZD is that it is invariant to rotation of target object to be represented. These two characteristics of the 3DZD allow rapid comparison of surface shapes, which is sufficient for real-time structure database screening. In this article, we review various applications of the 3DZD, which have been recently proposed.

Solid-state thermal decomposition of the [Co(NH3)5CO3]NO3·0.5H2O complex: A simple, rapid and low-temperature synthetic route to Co3O4 nanoparticles

International Nuclear Information System (INIS)

Farhadi, Saeid; Safabakhsh, Jalil

2012-01-01

Highlights: ► [Co(NH 3 ) 5 CO 3 ]NO 3 ·0.5H 2 O complex was used for preparing pure Co 3 O 4 nanoparticles. ► Co 3 O 4 nanoparticles were prepared at low temperature of 175 °C. ► Co 3 O 4 nanoparticles show a weak ferromagnetic behaviour at room temperature. ► The method is simple, low-cost and suitable for the production of Co 3 O 4 . - Abstract: Co 3 O 4 nanoparticles were easily prepared via the decomposition of the pentammine(carbonato)cobalt(III) nitrate precursor complex [Co(NH 3 ) 5 CO 3 ]NO 3 ·0.5H 2 O at low temperature (175 °C). The product was characterized by thermal analysis, X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FT-IR), UV–visible spectroscopy, transmission electron microscopy (TEM), energy-dispersive X-ray spectroscopy (EDX), Raman spectroscopy, Brunauer–Emmett–Teller (BET) specific surface area measurements and magnetic measurements. The FT-IR, XRD, Raman and EDX results indicated that the synthesized Co 3 O 4 nanoparticles are highly pure and have a single phase. The TEM analysis revealed nearly uniform and quasi-spherical Co 3 O 4 nanoparticles with an average particle size of approximately 10 nm. The optical absorption spectrum of the Co 3 O 4 nanoparticles showed two direct band gaps of 2.18 and 3.52 eV with a red shift in comparison with previous reported values. The prepared Co 3 O 4 nanoparticles showed a weak ferromagnetic behaviour that could be attributed to uncompensated surface spins and/or finite-size effects. Using the present method, Co 3 O 4 nanoparticles can be produced without expensive organic solvents and complicated equipment. This simple, rapid, safe and low-cost synthetic route can be extended to the synthesis of other transition-metal oxides.

The effect of fluoride surface modification of ceramic TiO{sub 2} on the surface properties and biological response of osteoblastic cells in vitro

Energy Technology Data Exchange (ETDEWEB)

Tiainen, H; Knychala, J; Lyngstadaas, S P; Haugen, H J [Department of Biomaterials, Institute for Clinical Dentistry, University of Oslo, PO Box 1109 Blindern, NO-0317 Oslo (Norway); Monjo, M [Department of Fundamental Biology and Health Sciences, Research Institute on Health Sciences (IUNICS), University of the Balearic Islands, Cra. de Valldemossa, km 7.5, 07122 Palma de Mallorca (Spain); Nilsen, O [Department of Chemistry, University of Oslo, PO Box 1033 Blindern, NO-0315 Oslo (Norway); Ellingsen, J E, E-mail: h.j.haugen@odont.uio.no [Oral Research Laboratory, Institute for Clinical Dentistry, University of Oslo, PO Box 1109 Blindern, NO-0317 Oslo (Norway)

2011-08-15

This study investigates the effect of fluoride surface modification on the surface properties of polycrystalline ceramic TiO{sub 2} and the biological response of murine osteoblast cells to fluoride-modified TiO{sub 2} in vitro. Fluoride concentrations up to 9 at.% were detected and the fluoride was found to bind to the surface in a ligand exchange reaction between surface hydroxyl groups and the fluoride anions from the HF. No significant changes in the surface topography were detected. In vitro experiments were performed in order to evaluate the biological response of the MC3T3-E1 cells to the fluoride-modified ceramic TiO{sub 2} surfaces. No difference in the lactate dehydrogenase (LDH) activity was seen in comparison to unmodified samples, apart from the highest fluoride concentration ({approx}9 at.%) which was found to be more toxic to the cells. Real-time PCR analysis showed no conclusive evidence for the fluoride-induced promotion of osteoblast differentiation as no significant increase in the collagen-1, osteocalcin, or BMP-2 mRNA levels was detected on the fluoride-modified ceramic TiO{sub 2} surfaces apart from one group, which showed an elevated osteocalcin level and higher number of cells. Since the observed grain boundary corrosion is also anticipated to reduce the mechanical properties of ceramic TiO{sub 2}, this surface modification method may not be an ideal method for improving the osteogenic response of ceramic TiO{sub 2} scaffolds.

Hydrogenation of furfural at the dynamic Cu surface of CuOCeO2/Al2O3 in vapor phase packed bed reactor

Science.gov (United States)

The hydrogenation of furfural to furfuryl alcohol over a CuOCeO2/'-Al2O3 catalyst in a flow reactor is reported. The catalyst was prepared by the wet impregnation of Cu onto a CeO2/'-Al2O3 precursor. The calcined catalyst was then treated with HNO3 to remove surface CuO resulting in a mixed CuCe oxi...

Polyoxometalate grafting onto silica: stability diagrams of H3PMo12O40 on {001}, {101}, and {111} β-cristobalite surfaces analyzed by DFT

KAUST Repository

Rozanska, Xavier; Sautet, Philippe; Delbecq, Franoise; Lefebvre, Fré dé ric; Borshch, Sergei; Chermette, Henri; Basset, Jean-Marie; Grinenval, Eva

2011-01-01

The process of grafting H3PMo12O40 onto silica surfaces is studied using periodic density functional theory methods. For surfaces with a high hydroxyl coverage, the hydroxyl groups are consumed by the polyoxometalate protons, resulting in water formation and the creation of a covalent bond between the polyoxometalate and the surface, and mostly no remaining acidic proton on the polyoxometalate. When the surfaces are partially dehydroxylated and more hydrophobic, after temperature pretreatment, less covalent and hydrogen bonds are formed and the polyoxometalate tends to retain surface hydroxyl groups, while at least one acidic proton remains. Hence the hydroxylation of the surface has a great impact on the chemical properties of the grafted polyoxometalate. In return, the polyoxometalate species affects the compared stability of the partially hydroxylated silica surfaces in comparison with the bare silica case. © 2011 the Owner Societies.

Clarification of the mechanism of sulfur trioxide electrolysis. Evaluation of SO3 and O atom adsorbed on Pt surface

International Nuclear Information System (INIS)

Suzuki, Chikashi; Nakagiri, Toshio

2008-01-01

We developed a hybrid thermo-chemical process, which included a SO 3 electrolysis process utilizing the heat supplied by a fast breeder reactor (FBR), as a new hydrogen production process. To clarify the mechanism of SO 3 electrolysis, we evaluated the electronic states of SO 3 and O atom adsorbed on the Pt (111) surface using first-principles calculations with a slab model. Moreover, we evaluated the chemical bonding states of SO 3 and adsorbed O using molecular orbital calculation on the basis of the calculations using a slab model. We found that there were two stable adsorbed SO 3 configurations on the Pt surface. From the molecular orbital calculation, it was found that the S-O bond became weak by SO 3 absorption, and it was conjectured that SO 3 dissociation proceeded through the intermediate state of adsorbed SO 2 and adsorbed O on the Pt surface. Moreover, we derived the O coverage considering the adsorbed SO 2 and evaluated the influence of SO 3 adsorption energy on the O coverage. (author)

Electronic structures of the YBa2Cu3O7-x surface and its modification by sputtering and adatoms of Ti and Cu

Science.gov (United States)

Meyer, H. M., III; Hill, D. M.; Wagener, T. J.; Gao, Y.; Weaver, J. H.; Capone, D. W., II; Goretta, K. C.

1988-10-01

We present x-ray and inverse photoemission results for fractured surfaces of YBa2Cu3O6.9 before and after surface modification by Ar ion bombardment and the deposition of adatoms of Ti and Cu. Representative results are compared for samples prepared in three different ways. Two of the sample types exhibit substantial emission from grain-boundary phases because of both intergranular and transgranular fracture; they produce results that are very similar to those presented thus far in the literature. A third type was nearly free of contamination and clearly showed spectral features characteristic of the superconductor. Comparison of these nearly contamination-free valence-band results to those for clean La1.85Sr0.15CuO4 shows remarkably similar x-ray photoemission spectroscopy densities of states, with subtle differences near the Fermi level and at 3 eV. Inverse photoemission results show the top of the Cu-O hybrid orbitals to be 2 eV above EF and the empty states of Y and Ba at higher energy. Comparison with one-electron densities of states shows reasonable agreement, but there are large differences within the set of calculated results, and it is unclear from the valence bands alone how to account for final-state Cu d-d Coulomb correlation effects (satellite features show these effects very clearly). Argon sputtering for both types of samples shows destruction of the superconductor, with differences that can be related to sample surface quality. The deposition of adatoms of Ti and Cu results in reaction associated with oxygen withdrawal from the near-surface region. Studies of the Cu 2p3/2 line shape show that the deposition of as little as ~1 monolayer equivalent of Ti or Cu reduces the formal Cu2+ emission within the probed volume (30-50 Å deep). Core-level analysis shows that this chemical reduction of Cu is accompanied by crystal-structure modifications as well. Studies of Cu adatom interactions reveal the progression from Cu2+ to Cu1+ and ultimately, to Cu

CH3Br adsorption on MgO/Mo ultrathin films: A DFT study

Science.gov (United States)

Cipriano, Luis A.; Tosoni, Sergio; Pacchioni, Gianfranco

2018-06-01

The adsorption of methyl bromide on MgO ultrathin films supported on Mo(100) was studied by means of density functional theory calculations, in comparison to the MgO(100) and Mo(100) surfaces. The adsorption energy and geometry were shown to depend on the thickness of the supported oxide film. MgO films as thick as 2ML (or more) display adsorptive properties similar to MgO(100), i.e. the adsorption of CH3Br is mostly due to dispersion and the molecule lies in a tilted geometry almost parallel to the surface. The CH3Br HOMO-LUMO gap is almost unaltered with respect to the gas phase. On metallic Mo(100) surfaces the bonding is completely different with the CH3Br molecule strongly bound and the C-Br bond axis almost vertical with respect to the metal surface. The MgO monolayer supported on Mo exhibits somehow intermediate properties: the tilt angle is larger and the bonding is stronger than on MgO(100), due to the effect of the supporting metal. In this case, a small reduction of the HOMO-LUMO gap of the adsorbed molecule is reported. The results help to rationalize the observed behavior in photodissociation of CH3Br supported on different substrates.

Ab initio simulation of structure and surface energy of low-index surfaces of stoichiometric α-Fe2O3

Science.gov (United States)

Stirner, Thomas; Scholz, David; Sun, Jizhong

2018-05-01

The structure and surface energy of a series of low-index surfaces of stoichiometric α-Fe2O3 (hematite) are investigated using the periodic Hartree-Fock approach with an a posteriori correction of the correlation energy. The simulations show that, amongst the modeled facets, (01 1 bar2) and (0001) are the most stable surfaces of hematite, which is consistent with the fact that the latter are the dominant growth faces exposed on natural α-Fe2O3. The Fe-terminated (0001) surface is shown to exhibit a large relaxation of the surface atoms. It is argued that this arises mainly due to the fact that the surface cations are located opposite empty cation sites in the filled-filled-unfilled cation sequence along the c-axis. In contrast, the (01 1 bar2) plane cuts the crystal through a plane of empty cation sites, thus giving rise to relatively small relaxations and surface energies. The small relaxations and concomitant exposure of five-coordinate cation sites may be important for the catalytic activity of hematite. The simulations also show that the relative stability of the investigated surfaces changes after a full lattice relaxation with the (0001) and (11 2 bar6) facets relaxing disproportionately large. Wherever possible, the simulations are compared with previous simulation data and experimental results. A Wulff-Gibbs construction is also presented.

Effects of surface acidities of MCM-41 modified with MoO3 on adsorptive desulfurization of gasoline

International Nuclear Information System (INIS)

Shao Xinchao; Zhang Xiaotong; Yu Wenguang; Wu Yuye; Qin Yucai; Sun Zhaolin; Song Lijuan

2012-01-01

Highlights: ► The MoO 3 -MCM-41 samples prepared by spontaneous monolayer dispersion and impregnation with a different MoO 3 filling have been studied. ► The relative concentration of hydroxyl groups present on before and after containing MoO 3 samples was monitored by in situ FTIR to speculate the bonding style of MoO 3 and MCM-41. ► The surface acidities of the MoO 3 -MCM-41 adsorbents were investigated systematically and correlated with the desulfurization performance. - Abstract: A series of MCM-41 samples containing molybdenum oxide as active species in the mesoporous channels loaded by spontaneous monolayer dispersion (SMD) and impregnation (IM) have been prepared and characterized using XRD, N 2 adsorption–desorption analysis, Fourier transform infrared spectroscopy (FTIR) and intelligent gravimetric analyzer (IGA). The relative number of hydroxy on the adsorbents was investigated by in situ FTIR. Surface acidities of the adsorbents were studied by infrared spectroscopy of adsorbed pyridine and correlated with reactivity for adsorptive desulfurization. The IGA technique was employed to investigate adsorption behavior of thiophene and benzene on the adsorbents at 303 K. It is shown that MoO 3 can be highly dispersed up to 0.2 g g −1 in the MCM-41 channels by the SMD strategy with the ordered mesoporous structure of the MoMM samples remaining intact. The ordered mesostructure of MCM-41 is, however, destroyed at higher MoO 3 contents of 0.26 and 0.32 g g −1 with particle sizes of 1.2 nm and 3.6 nm, respectively, observed. For the MoMI(0.2) sample prepared by the IM method, the aggregation of the MoO 3 particles takes place with a particle size of 6.5 nm obtained. The results are also revealed that the dispersion extent of the MoO 3 species is related to the abundant surface hydroxy of MCM-41. The host species and guest species undergo solid-state reaction to form Si-O-Mo bonds in the mixtures which enhance both the Lewis acid and Brönsted acid of

Electrical, thermophysical and micromechanical properties of ethylene-vinyl acetate elastomer composites with surface modified BaTiO{sub 3} nanoparticles

Energy Technology Data Exchange (ETDEWEB)

Huang Xingyi; Xie Liyuan; Jiang Pingkai; Wang Genlin; Liu Fei, E-mail: xyhuang@sjtu.edu.c, E-mail: pkjiang@sjtu.edu.c [Shanghai Key Lab of Electrical Insulation and Thermal Aging, Department of Polymer Science and Engineering, Shanghai Jiao Tong University, Shanghai 200240 (China)

2009-12-21

In this study, we investigated the influence of the surface modified BaTiO{sub 3} nanoparticles on the electrical, thermophysical and micromechanical properties of ethylene-vinyl acetate (EVM) vulcanizates. Gamma-aminopropyl triethoxysilane was used as a silane coupling agent for the surface treatment of the BaTiO{sub 3} nanoparticles. It was found that the incorporation of surface modified BaTiO{sub 3} nanoparticles into the EVM matrix not only increased the permittivity, thermal conductivity and the mechanical strength but also showed a comparative dielectric loss tangent with pure EVM vulcanizates. In particular, the nanocomposites exhibit relatively high dielectric strength and good ductility even at the loading level of 50 vol%. The improved properties not only originate from the homogeneous dispersion of BaTiO{sub 3} nanoparticles but also should be ascribed to the strong interfacial interaction between the surface modified BaTiO{sub 3} nanoparticles and EVM matrix. We also investigated the dielectric relaxation behaviour of the BaTiO{sub 3} filled EVM nanocomposites by using Jonscher's theory of universal dielectric response.

Revealing the atomic structure and strontium distribution in nanometer-thick La0.8Sr0.2CoO3−δ grown on (001)-oriented SrTiO3

KAUST Repository

Feng, Zhenxing; Yacoby, Yizhak; Hong, Wesley T.; Zhou, Hua; Biegalski, Michael D.; Christen, Hans M.; Shao-Horn, Yang

2014-01-01

Surface segregation in metal oxides can greatly influence the oxygen transport and surface oxygen exchange kinetics critical to the performance of solid-state devices such as oxygen permeation membranes and solid oxide fuel/electrolytic cell electrodes. Unfortunately detecting elemental distributions at the atomic scale near the surface remains challenging, which hampers the understanding of underpinning mechanisms and control of surface segregation for the design of high-performance materials. Using the coherent Bragg rod analysis (COBRA) method, we report the first direct 3D atomic imaging of a 4 nm-thick "La0.8Sr0.2CoO 3-δ"/SrTiO3 epitaxial film. Of significance, energy differential COBRA revealed pronounced Sr segregation (La 1-xSrxCoO3-δ, x ∼ 0.4) in the four unit cells from the top surface while complete Sr depletion was detected in the five unit cells from the "La0.8Sr0.2CoO 3-δ"/SrTiO3 interface. The drastic strontium compositional changes in the film were associated with large changes in the atomic positions of apical oxygen sites in the perovskite structure. Such Sr segregation tendencies toward the surface were also found in nominal "La0.6Sr0.4CoO3-δ" thin films, which can greatly enhance the surface oxygen exchange properties of oxides. The results presented here show that COBRA and the differential COBRA methods can be used to investigate a variety of electrochemically active systems providing atomic scale structural and chemical information that can help understand the physical and chemical properties of these systems and serve as a basis for comparison with DFT calculations. © 2014 The Royal Society of Chemistry.

Porous Na2O-B2O3-Nd2O3 material

Energy Technology Data Exchange (ETDEWEB)

De Villiers, D R; Res, M A; Richter, P W

1986-12-01

Substitution of SiO2 by Nd2O3 in the sodium borosilicate system produced glasses containing up to 50 mass% Nd2O3. Sodium borate was leached out of some of the materials to produce either a porous Nd2O3-rich glass or a porous glass-ceramic containing NdBO3, depending on the starting material. Surface areas of up to 190 mS g- were measured. Powder X-ray diffraction (XRD) revealed the NdBO3 to be the high-temperature form with low symmetry.

Novel immobilizations of an adhesion peptide on the TiO2 surface: An XPS investigation

International Nuclear Information System (INIS)

Iucci, G.; Dettin, M.; Battocchio, C.; Gambaretto, R.; Bello, C. Di; Polzonetti, G.

2007-01-01

The covalent attachment of an adhesive peptide, reproducing the 351-359 sequence of human vitronectin, to oxidized titanium surfaces was investigated by XPS spectroscopy. The peptide enhances osteoblast adhesion to titanium, the most used biomaterial for implants and prostheses. Core level spectra of the TiO 2 surface and of the biomimetic surface were investigated. Novel selective covalent immobilization of (351-359) HVP was carried out by treatment of the TiO 2 surface with (3-aminopropyl) triethoxysilane, glutaric anhydride and a side chain protected peptide sequence presenting only a free terminal amino group, followed by side chain deprotection. An alternative strategy for covalent attachment consists in photoactivation of physisorbed (351-359) HVP directly on the TiO 2 surface; samples were incubated with HVP solution and subsequently irradiated with UV light. A comparison with the results previously obtained for non-selective HVP immobilization will be discussed

Electronic structures of the YBa2Cu3O/sub 7-//sub x/ surface and its modification by sputtering and adatoms of Ti and Cu

International Nuclear Information System (INIS)

Meyer, H.M. III; Hill, D.M.; Wagener, T.J.; Gao, Y.; Weaver, J.H.; Capone, D.W. II; Goretta, K.C.

1988-01-01

We present x-ray and inverse photoemission results for fractured surfaces of YBa 2 Cu 3 O/sub 6.9/ before and after surface modification by Ar ion bombardment and the deposition of adatoms of Ti and Cu. Representative results are compared for samples prepared in three different ways. Two of the sample types exhibit substantial emission from grain-boundary phases because of both intergranular and transgranular fracture; they produce results that are very similar to those presented thus far in the literature. A third type was nearly free of contamination and clearly showed spectral features characteristic of the superconductor. Comparison of these nearly contamination-free valence-band results to those for clean La/sub 1.85/Sr/sub 0.15/CuO 4 shows remarkably similar x-ray photoemission spectroscopy densities of states, with subtle differences near the Fermi level and at 3 eV. Inverse photoemission results show the top of the Cu-O hybrid orbitals to be 2 eV above E/sub F/ and the empty states of Y and Ba at higher energy

Relation of lifetime to surface passivation for atomic-layer-deposited Al2O3 on crystalline silicon solar cell

International Nuclear Information System (INIS)

Cho, Young Joon; Song, Hee Eun; Chang, Hyo Sik

2015-01-01

Highlights: • We investigated the relation of potassium contamination on Si solar wafer to lifetime. • We deposited Al 2 O 3 layer by atomic layer deposition (ALD) on Si solar wafer after several cleaning process. • Potassium can be left on Si surface by incomplete cleaning process and degrade the Al 2 O 3 passivation quality. - Abstract: We investigated the relation of potassium contamination on a crystalline silicon (c-Si) surface after potassium hydroxide (KOH) etching to the lifetime of the c-Si solar cell. Alkaline solution was employed for saw damage removal (SDR), texturing, and planarization of a textured c-Si solar wafer prior to atomic layer deposition (ALD) Al 2 O 3 growth. In the solar-cell manufacturing process, ALD Al 2 O 3 passivation is utilized to obtain higher conversion efficiency. ALD Al 2 O 3 shows excellent surface passivation, though minority carrier lifetime varies with cleaning conditions. In the present study, we investigated the relation of potassium contamination to lifetime in solar-cell processing. The results showed that the potassium-contaminated samples, due to incomplete cleaning of KOH, had a short lifetime, thus establishing that residual potassium can degrade Al 2 O 3 surface passivation

Wear Behavior of Cold Pressed and Sintered Al2O3/TiC/CaF2Al2O3/TiC Laminated Ceramic Composite

Institute of Scientific and Technical Information of China (English)

Xuefeng YANG; Jian CHENG; Peilong SONG; Shouren WANG; Liying YANG; Yanjun WANG; Ken MAO

2013-01-01

A novel laminated Al2O3/TiC/CaF2-Al2O3/TiC sandwich ceramic composite was fabricated through cold pressing and sintering to achieve better anti-wear performance,such as low friction coefficient and low wear rate.Al2O3/TiC/CaF2 and Al2O3/TiC composites were alternatively built layer-by-layer to obtain a sandwich structure.Solid lubricant CaF2 was added evenly into the Al2O3/TiC/CaF2 layer to reduce the friction and wear.Al2O3/TiC ceramic was also cold pressed and sintered for comparison.Friction analysis of the two ceramics was then conducted via a wear-and-tear machine.Worn surface and surface compositions were examined by scanning electron microscopy and energy dispersion spectrum,respectively.Results showed that the laminated Al2O3/TiC/CaF2-Al2O3/TiC sandwich ceramic composite has lower friction coefficient and lower wear rate than those of Al2O3/TiC ceramic alone because of the addition of CaF2 into the laminated Al2O3/TiC/CaF2-Al2O3/TiC sandwich ceramic composite.Under the friction load,the tiny CaF2 particles were scraped from the Al2O3/TiC/CaF2 layer and spread on friction pairs before falling off into micropits.This process formed a smooth,self-lubricating film,which led to better anti-wear properties.Adhesive wear is the main wear mechanism of Al2O3/TiC/CaF2 layer and abrasive wear is the main wear mechanism of Al2O3/TiC layer.

Equilibrium Crystal Shape of BaZrO{sub 3} and Space Charge Formation in the (011) Surface by Using Ab-Initio Thermodynamics

Energy Technology Data Exchange (ETDEWEB)

Kim, Ji-Su; Kim, Yeong-Cheol [Korea University of Technology and Education, Cheonan (Korea, Republic of)

2017-01-15

We investigated the equilibrium crystal shape of BaZrO{sub 3} and the space charge formation in an O-terminated (011) surface by using ab-initio thermodynamics. Twenty-two low-indexed (001), (011), and (111) surfaces were calculated to analyze their surface Gibbs-free energy under the stable condition of BaZrO{sub 3}. Based on the Gibbs-Wulff theorem, the equilibrium crystal shape of BaZrO{sub 3} changed from cubic to decaoctahedral with decreasing Ba chemical potential. The dominant facets of BaZrO{sub 3} were {001} and {011}, which were well consistent with experimental observations. The space charge formation in the (011) surface was evaluated using the space-charge model. We found that the (011) surface was even more resistive than the (001) surface.

Al2O3-Cact-(CuO, Cr2O3, Co3O4 Adsorbents-Catalysts: Preparation and Characterization

Directory of Open Access Journals (Sweden)

Gitana DABRILAITĖ-KUDŽMIENĖ

2013-03-01

Full Text Available Al2O3-Cact-(CuO, Cr2O3 Co3O4 adsorbents-catalysts were prepared using Al2O3-Cact (alumina gel–activated carbon adsorbent and different amount of CuO, Cr2O3 and Co3O4. The active components were incorporated into wet alumina gel–carbon mixture using different conditions (by sol-gel method and mixing a milled metal oxides. Equilibrium adsorptive capacity measurements of alcohol vapours were carried out in order to determine the influence of preparation conditions on the stability of prepared adsorbents–catalysts. Specific surface area of the prepared adsorbents-catalysts were measured by BET method. It was established that for adsorbent-catalyst produced by sol-gel method SBET = 244.7 m2/g. Surface area SBET = 29.32 m2/g was obtained for adsorbent-catalyst with metal oxides. On the basis of these results it was assumed that active carbon was lost in this adsorbent-catalyst during the preparation process. Sol-gel derived adsorbent–catalyst was tested for the oxidation of methanol vapours. Catalytic oxidation was carried out in fixed-bed reactor. Experimental data indicate that adsorptive capacity of the adsorbent–catalyst is (3.232 – 3.259 mg/m3 CH3OH at relative air humidity is 40 % – 50 %. During a fast heating of CH3OH – saturated adsorbent-catalyst a part of adsorbate is converted to CO2 and H2O. Methanol conversion increases with increasing of adsorbent-catalyst heating rate.DOI: http://dx.doi.org/10.5755/j01.ms.19.1.3832

Growth and surface modification of LaFeO3 thin films induced by reductive annealing

International Nuclear Information System (INIS)

Flynn, Brendan T.; Zhang, Kelvin H.L.; Shutthanandan, Vaithiyalingam; Varga, Tamas; Colby, Robert J.; Oleksak, Richard P.; Manandhar, Sandeep; Engelhard, Mark H.; Chambers, Scott A.; Henderson, Michael A.; Herman, Gregory S.; Thevuthasan, Suntharampillai

2015-01-01

Highlights: • LaFeO 3 was grown by molecular beam epitaxy on ZrO 2 :Y 2 O 3 . • The film was highly oriented but not single crystalline. • Angle resolved XPS revealed differences between surface and bulk oxygen. • Annealing the film in vacuum resulted in the sequential reduction of Fe cations. • A greater degree of Fe reduction was found at the surface. - Abstract: The mixed electronic and ionic conductivity of perovskite oxides has enabled their use in diverse applications such as automotive exhaust catalysts, solid oxide fuel cell cathodes, and visible light photocatalysts. The redox chemistry at the surface of perovskite oxides is largely dependent on the oxidation state of the metal cations as well as the oxide surface stoichiometry. In this study, LaFeO 3 (LFO) thin films grown on yttria-stabilized zirconia (YSZ) was characterized using both bulk and surface sensitive techniques. A combination of in situ reflection high-energy electron diffraction (RHEED), X-ray diffraction (XRD), and Rutherford backscattering spectrometry (RBS) demonstrated that the film is primarily textured in the [1 0 0] direction and is stoichiometric. High-resolution transmission electron microscopy measurements show regions that are dominated by [1 0 0] oriented LFO grains that are oriented with respect to the substrates lattice. However, selected regions of the film show multiple domains of grains that are not [1 0 0] oriented. The film was annealed in an ultra-high vacuum chamber to simulate reducing conditions and studied by angle-resolved X-ray photoelectron spectroscopy (XPS). Iron was found to exist as Fe(0), Fe(II), and Fe(III) depending on the annealing conditions and the depth within the film. A decrease in the concentration of surface oxygen species was correlated with iron reduction. These results should help guide and enhance the design of LFO materials for catalytic applications

Direct Dynamics Simulation of the Thermal 3CH2 + 3O2 Reaction. Rate Constant and Product Branching Ratios.

Science.gov (United States)

Lakshmanan, Sandhiya; Pratihar, Subha; Machado, Francisco Bolivar Correto; Hase, William Louis

2018-04-26

The reaction of 3CH2 with 3O2 is of fundamental importance in combustion and the reaction is complex as a result of multiple extremely exothermic product channels. In the present study, direct dynamics simulations were performed to study the reaction on both the singlet and triplet potential energy surfaces (PESs). The simulations were performed at the UM06/6-311++G(d,p) level of theory. Trajectories were calculated at a temperature of 300 K and all reactive trajectories proceeded through the carbonyl oxide Criegee intermediate, CH2OO, on both the singlet and triplet PESs. The triplet surface leads to only one product channel, H2CO + O(3P), while the singlet surface leads to 8 product channels with their relative importance as: CO + H2O > CO + OH + H ~ H2CO + O(1D) > HCO + OH ~ CO2 + H2 ~ CO + H2 + O(1D) > CO2 + H + H > HCO + O(1D) + H. Reaction on the singlet PES is barrierless, consistent with experiment and the total rate constant on the singlet surface is 0.93 ± 0.22 x 10-12 cm3molecule-1s-1 in comparison to the recommended experimental rate constant of 3.3 x 10-12 cm3molecule-1s-1. The simulation product yields for the singlet PES are compared with experiment and the most significant differences are for H, CO2, and H2O. Reaction on the triplet surface is also barrierless, inconsistent with experiment. A discussion is given of the need for future calculations to address the: (1) barrier on the triplet PES for 3CH2 + 3O2 → 3CH2OO; (2) temperature dependence of the 3CH2 + 3O2 reaction rate constant and product branching ratios; and (3) possible non-RRKM dynamics of the 1CH2OO Criegee intermediate.

Chemistry of CCl 4 on Fe 3O 4(1 1 1)-(2 × 2) surfaces in the presence of adsorbed D 2O studied by temperature programmed desorption

Science.gov (United States)

Adib, K.; Totir, G. G.; Fitts, J. P.; Rim, K. T.; Mueller, T.; Flynn, G. W.; Joyce, S. A.; Osgood, R. M.

2003-07-01

Temperature programmed desorption (TPD) was used to study surface reactions of Fe 3O 4(1 1 1)-(2 × 2) sequentially exposed, at ˜100 K, to vapor-phase D 2O and CCl 4. Previous TPD and XPS results have indicated that in the absence of D 2O, CCl 4 dissociatively adsorbs on Fe 3O 4(1 1 1) producing chemisorbed Cl and CCl 2. Subsequent heating of the surface results in abstraction of lattice iron and oxygen atoms and causes them to desorb as FeCl 2 and OCCl 2, respectively. This study shows that when this Fe 3O 4 surface is exposed only to D 2O, TPD measures a rich surface chemistry with multiple desorption events extending as high as ˜800 K, indicating dissociative adsorption of D 2O on the Fe 3O 4(1 1 1) surface. After sequential exposure to D 2O and then CCl 4, the production of FeCl 2 and OCCl 2 from adsorbed CCl 4 is suppressed, indicating that D 2O fragments block the surface reactive sites.

Synthesis, characterization and catalytic properties of nanocrystaline Y2O3-coated TiO2 in the ethanol dehydration reaction

International Nuclear Information System (INIS)

Fajardo, Humberto Vieira; Longo, Elson; Leite, Edson Roberto; Libanori, Rafael; Probst, Luiz Fernando Dias; Carreno, Neftali Lenin Villarreal

2012-01-01

In the present study, TiO 2 nano powder was partially coated with Y 2 O 3 precursors generated by a sol-gel modified route. The system of nanocoated particles formed an ultra thin structure on the TiO 2 surfaces. The modified nanoparticles were characterized by high resolution transmission electron microscopy (HR-TEM), X-ray diffraction (XRD) analysis, Zeta potential and surface area through N 2 physisorption measurements. Bioethanol dehydration was used as a probe reaction to investigate the modifications on the nanoparticles surface. The process led to the obtainment of nanoparticles with important surface characteristics and catalytic behavior in the bioethanol dehydration reaction, with improved activity and particular selectivity in comparison to their non-coated analogs. The ethylene production was disfavored and selectivity toward acetaldehyde, hydrogen and ethane increased over modified nanoparticles. (author)

Investigation of hybrid plasma-catalytic removal of acetone over CuO/γ-Al2O3 catalysts using response surface method.

Science.gov (United States)

Zhu, Xinbo; Tu, Xin; Mei, Danhua; Zheng, Chenghang; Zhou, Jinsong; Gao, Xiang; Luo, Zhongyang; Ni, Mingjiang; Cen, Kefa

2016-07-01

In this work, plasma-catalytic removal of low concentrations of acetone over CuO/γ-Al2O3 catalysts was carried out in a cylindrical dielectric barrier discharge (DBD) reactor. The combination of plasma and the CuO/γ-Al2O3 catalysts significantly enhanced the removal efficiency of acetone compared to the plasma process using the pure γ-Al2O3 support, with the 5.0 wt% CuO/γ-Al2O3 catalyst exhibiting the best acetone removal efficiency of 67.9%. Catalyst characterization was carried out to understand the effect the catalyst properties had on the activity of the CuO/γ-Al2O3 catalysts in the plasma-catalytic reaction. The results indicated that the formation of surface oxygen species on the surface of the catalysts was crucial for the oxidation of acetone in the plasma-catalytic reaction. The effects that various operating parameters (discharge power, flow rate and initial concentration of acetone) and the interactions between these parameters had on the performance of the plasma-catalytic removal of acetone over the 5.0 wt% CuO/γ-Al2O3 catalyst were investigated using central composite design (CCD). The significance of the independent variables and their interactions were evaluated by means of the Analysis of Variance (ANOVA). The results showed that the gas flow rate was the most significant factor affecting the removal efficiency of acetone, whilst the initial concentration of acetone played the most important role in determining the energy efficiency of the plasma-catalytic process. Copyright © 2016 Elsevier Ltd. All rights reserved.

Adsorption of Cu and Pd on alpha-Al2O3(0001) surfaces with different stoichiometries

DEFF Research Database (Denmark)

Lodziana, Zbigniew; Nørskov, Jens Kehlet

2001-01-01

We report density functional theory calculations of the interaction of Cu and Pd with the (0001) surface of alpha -Al2O3. The interaction of those metals with the oxide surface varies from covalent-like for the aluminum rich surface to ionic-like for the oxygen terminated surface. Stoichiometric ...

Investigation of 'surface donors' in Al2O3/AlGaN/GaN metal-oxide-semiconductor heterostructures: Correlation of electrical, structural, and chemical properties

Science.gov (United States)

Ťapajna, M.; Stoklas, R.; Gregušová, D.; Gucmann, F.; Hušeková, K.; Haščík, Š.; Fröhlich, K.; Tóth, L.; Pécz, B.; Brunner, F.; Kuzmík, J.

2017-12-01

III-N surface polarization compensating charge referred here to as 'surface donors' (SD) was analyzed in Al2O3/AlGaN/GaN metal-oxide-semiconductor (MOS) heterojunctions using scaled oxide films grown by metal-organic chemical vapor deposition at 600 °C. We systematically investigated impact of HCl pre-treatment prior to oxide deposition and post-deposition annealing (PDA) at 700 °C. SD density was reduced down to 1.9 × 1013 cm-2 by skipping HCl pre-treatment step as compared to 3.3 × 1013 cm-2 for structures with HCl pre-treatment followed by PDA. The nature and origin of SD was then analyzed based on the correlation between electrical, micro-structural, and chemical properties of the Al2O3/GaN interfaces with different SD density (NSD). From the comparison between distributions of interface traps of MOS heterojunction with different NSD, it is demonstrated that SD cannot be attributed to interface trapped charge. Instead, variation in the integrity of the GaOx interlayer confirmed by X-ray photoelectron spectroscopy is well correlated with NSD, indicating SD may be formed by border traps at the Al2O3/GaOx interface.

Directed laser processing of compacted powder mixtures Al2O3-TiO2-Y2O3

Directory of Open Access Journals (Sweden)

Vlasova M.

2013-01-01

Full Text Available The phase formation, microstructure and surface texture of laser treated ternary powder mixtures of Al2O3-TiO2-Y2O3 had been studied. Rapid high temperature heating and subsequent rapid cooling due to the directed movement of the laser beam forms concave ceramic tracks. Phase composition and microstructure of the tracks depends on the Al2O3 content and the TiO2/Y2O3 ratio of the initial mixtures. The main phases observed are Y3Al5O12, Y2Ti2O7, Al2O3 and Al2TiO5. Due to the temperature gradient in the heating zone, complex layered structures are formed. The tracks consist of three main layers: a thin surface layer, a layer of crystallization products of eutectic alloys, and a lower sintered layer. The thickness of the crystallization layer and the shrinkage of the irradiation zone depend on the amount of Y3Al5O12 and Al2O3 crystallized from the melt.

High coverage hydrogen adsorption on the Fe{sub 3}O{sub 4}(1 1 0) surface

Energy Technology Data Exchange (ETDEWEB)

Yu, Xiaohu, E-mail: yuxiaohu950203@126.com [College of Physics and Electrical Engineering, Anyang Normal University, Anyang, Henan 455000 (China); State Key laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan, Shanxi 030001 (China); Zhang, Xuemei [College of Physics and Electrical Engineering, Anyang Normal University, Anyang, Henan 455000 (China); Wang, Shengguang [State Key laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan, Shanxi 030001 (China); Synfuels China Co., Ltd., Huairou, Beijing 101407 (China)

2015-10-30

Graphical abstract: - Highlights: • Hydrogen adsorption on the A and B termination layers of the Fe{sub 3}O{sub 4}(1 1 0) surface at different coverage has been studied by DFT + U method. • The adsorption of hydrogen prefers surface oxygen atoms on both Fe{sub 3}O{sub 4}(1 1 0) surface layers. • The more stable A layer has stronger adsorption energy than the less stable B layer. • The saturation coverage has two dissociatively adsorbed H{sub 2} on the A layer, and one dissociatively adsorbed H{sub 2} on the B layer. - Abstract: Hydrogen adsorption on the A and B termination layers of the Fe{sub 3}O{sub 4}(1 1 0) surface at different coverage has been systematically studied by density functional theory calculations including an on-site Hubbard term (GGA + U). The adsorption of hydrogen prefers surface oxygen atoms on both layers. The more stable A layer has stronger adsorption energy than the less stable B layer. The saturation coverage has two dissociatively adsorbed H{sub 2} on the A layer, and one dissociatively adsorbed H{sub 2} on the B layer. The adsorption mechanism has been analyzed on the basis of projected density of states (PDOS).

Scanning Tunneling Microscopy Study of Carbon Tetrachloride Adsorption and Degradation on a Natural a-Fe2O3(0001) Surface in Ultrahigh Vacuum

Science.gov (United States)

Taeg Rim, Kwang; Fitts, Jeffrey; Adib, Kaveh; Camillone, Nicholas, III; Schlosser, Peter; Osgood, Richard, Jr.; Flynn, George; Joyce, Stephen

2001-03-01

Scanning tunneling microscopy and low energy electron diffraction have been used to study a natural a-Fe2O3(0001) surface and the adsorption and degradation of carbon tetrachloride on the reduced Fe3O4(111) terminated surface. A natural a-Fe2O3 (0001) surface was prepared by repeated cycles of Ar+ ion sputtering and annealing in vacuum or in O2 at 850 K. STM images and a LEED pattern indicate that an Fe3O4(111) terminated surface and a bi-phase can be formed depending on annealing conditions. The Fe3O4(111) terminated surface was dosed with CCl4 at room temperature, and flashed up to 590 K and 850 K. STM images show adsorbates on the surface at room temperature and the degradation products of CCl4 are isolated on the surface as the flashing temperature increases up to 850 K. Results from a companion temperature programmed desorption investigation are used in conjunction with the STM images to propose site specific reactions of CCl4 on the Fe3O4(111) terminated surface.

Effect of sulfation on the surface activity of CaO for N2O decomposition

International Nuclear Information System (INIS)

Wu, Lingnan; Hu, Xiaoying; Qin, Wu; Dong, Changqing; Yang, Yongping

2015-01-01

Graphical abstract: - Highlights: • Sulfation of CaO (1 0 0) surface greatly deactivates its surface activity for N 2 O decomposition. • An increase of sulfation degree leads to a decrease of CaO surface activity for N 2 O decomposition. • Sulfation from CaSO 3 into CaSO 4 is the crucial step for deactivating the surface activity for N 2 O decomposition. • The electronic interaction CaO (1 0 0)/CaSO 4 (0 0 1) interface is limited to the bottom layer of CaSO 4 (0 0 1) and the top layer of CaO (1 0 0). • CaSO 4 (0 0 1) and (0 1 0) surfaces show negligible catalytic ability for N 2 O decomposition. - Abstract: Limestone addition to circulating fluidized bed boilers for sulfur removal affects nitrous oxide (N 2 O) emission at the same time, but mechanism of how sulfation process influences the surface activity of CaO for N 2 O decomposition remains unclear. In this paper, we investigated the effect of sulfation on the surface properties and catalytic activity of CaO for N 2 O decomposition using density functional theory calculations. Sulfation of CaO (1 0 0) surface by the adsorption of a single gaseous SO 2 or SO 3 molecule forms stable local CaSO 3 or CaSO 4 on the CaO (1 0 0) surface with strong hybridization between the S atom of SO x and the surface O anion. The formed local CaSO 3 increases the barrier energy of N 2 O decomposition from 0.989 eV (on the CaO (1 0 0) surface) to 1.340 eV, and further sulfation into local CaSO 4 remarkably increases the barrier energy to 2.967 eV. Sulfation from CaSO 3 into CaSO 4 is therefore the crucial step for deactivating the surface activity for N 2 O decomposition. Completely sulfated CaSO 4 (0 0 1) and (0 1 0) surfaces further validate the negligible catalytic ability of CaSO 4 for N 2 O decomposition.

Surface amorphization in Al2O3 induced by swift heavy ion irradiation

International Nuclear Information System (INIS)

Okubo, N.; Ishikawa, N.; Sataka, M.; Jitsukawa, S.

2013-01-01

Microstructure in single crystalline Al 2 O 3 developed during irradiation by swift heavy ions has been investigated. The specimens were irradiated by Xe ions with energies from 70 to 160 MeV at ambient temperature. The fluences were in the range from 1.0 × 10 13 to 1.0 × 10 15 ions/cm 2 . After irradiations, X-ray diffractometry (XRD) measurements and cross sectional transmission electron microscope (TEM) observations were conducted. The XRD results indicate that in the initial stage of amorphization in single crystalline Al 2 O 3 , high-density S e causes the formation of new planes and disordering. The new distorted lattice planes formed in the early stage of irradiation around the fluence of 5.0 × 10 13 ions/cm 2 for single crystalline Al 2 O 3 irradiated with 160 MeV-Xe ions. Energy dependence on structural modification was also examined in single crystalline Al 2 O 3 irradiated by swift heavy ions. The XRD results indicate that the swift heavy ion irradiation causes the lattice expansion and the structural modification leading to amorphization progresses above the energy around 100 MeV in this XRD study. The TEM observations demonstrated that amorphization was induced in surface region in single crystalline Al 2 O 3 irradiated by swift heavy ions above the fluence expected from the results of XRD. Obvious boundary was observed in the cross sectional TEM images. The crystal structure of surface region above the boundary was identified to be amorphous and deeper region to be single crystal. The threshold fluence of amorphization was found to be around 1.0 × 10 14 ions/cm 2 in the case over 80 MeV swift heavy ion irradiation and the fluence did not depend on the crystal structures

Surface amorphization in Al2O3 induced by swift heavy ion irradiation

Science.gov (United States)

Okubo, N.; Ishikawa, N.; Sataka, M.; Jitsukawa, S.

2013-11-01

Microstructure in single crystalline Al2O3 developed during irradiation by swift heavy ions has been investigated. The specimens were irradiated by Xe ions with energies from 70 to 160 MeV at ambient temperature. The fluences were in the range from 1.0 × 1013 to 1.0 × 1015 ions/cm2. After irradiations, X-ray diffractometry (XRD) measurements and cross sectional transmission electron microscope (TEM) observations were conducted. The XRD results indicate that in the initial stage of amorphization in single crystalline Al2O3, high-density Se causes the formation of new planes and disordering. The new distorted lattice planes formed in the early stage of irradiation around the fluence of 5.0 × 1013 ions/cm2 for single crystalline Al2O3 irradiated with 160 MeV-Xe ions. Energy dependence on structural modification was also examined in single crystalline Al2O3 irradiated by swift heavy ions. The XRD results indicate that the swift heavy ion irradiation causes the lattice expansion and the structural modification leading to amorphization progresses above the energy around 100 MeV in this XRD study. The TEM observations demonstrated that amorphization was induced in surface region in single crystalline Al2O3 irradiated by swift heavy ions above the fluence expected from the results of XRD. Obvious boundary was observed in the cross sectional TEM images. The crystal structure of surface region above the boundary was identified to be amorphous and deeper region to be single crystal. The threshold fluence of amorphization was found to be around 1.0 × 1014 ions/cm2 in the case over 80 MeV swift heavy ion irradiation and the fluence did not depend on the crystal structures.

Comparison of Ba2YCu3O7-δ films on NdGaO3 and LaAlO3

International Nuclear Information System (INIS)

Phillips, J.M.; Siegal, M.P.; Perry, C.L.; Marshall, J.H.

1991-01-01

This paper studies the properties of 100 nm films of Ba 2 YCu 3 O 7-δ (BYCO) grown on LaAlO 3 (100) and NdGaO 3 (100) by co- evaporation of Cy, Y, and BaF 2 followed by a two-stage anneal ex situ. The authors find that the structural properties of the films on both substrates are optimized when the maximum temperature of the anneal is 900 degrees C, while the superconducting properties are slightly better if the maximum temperature does not exceed 875 degrees C. Films on LaAlO 3 can tolerate a longer time at the maximum annealing temperature than can films on NdGaP 3 . The authors postulate that this is due to a reaction between Ga in the NdGaO 3 and at least one of the constituents of the BYCO film (probably Y)

Correlation between surface modification and photoluminescence properties of β-Ga2O3 nanostructures

Directory of Open Access Journals (Sweden)

R. Jangir

2016-03-01

Full Text Available In this work three different growth methods have been used to grow β-Ga2O3 nanostructures. The nanostructures were characterized by Grazing Incident X-Ray Diffraction, Scanning Electron Microscopy, Transmission Electron Microscopy and Photoluminescence Spectroscopy. Photoluminescence spectra for all the samples of β-Ga2O3 nanostructures exhibit an UV and blue emission band. The relative intensity of UV and blue luminescence is strongly affected by the surface defects present on the nanostructures. Our study shows that Photoluminescence intensity of UV and blue luminescence can be reliably used to determine the quality of β-Ga2O3 nanostructures. Further the work opens up the possibility of using UV excitation and subsequent Photoluminescence analysis as a possible means for oxygen sensing. The Photoluminescence mechanism in β-Ga2O3 nanostructures is also discussed.

Enhanced electrochemical performance of LiNi_0_._8Co_0_._1_5Al_0_._0_5O_2 by nanoscale surface modification with Co_3O_4

International Nuclear Information System (INIS)

Huang, Yaqun; Huang, Yunhui; Hu, Xianluo

2017-01-01

Highlights: • Facile coating method to prepare Co_3O_4-modified NCA. • Co_3O_4 is uniformly coated on the surface of NCA. • The nanolayer coating protects the surface of NCA during Li cycling. • Co_3O_4-modified NCA exhibits enhanced cyclability and rate capability. - Abstract: LiNi_0_._8Co_0_._1_5Al_0_._0_5O_2 (NCA) has attracted much attention because of its high capacity and low cost. Herein, we report a facile wet-chemical route to prepare a Co_3O_4-modified NCA cathode material with enhanced electrochemical performance for lithium-ion batteries. The as-prepared Co_3O_4-coated NCA cathode material delivers a specific capacity of 207.6 mAh g"−"1 with an initial Coulombic efficiency of 90.8% at 0.1 C. The capacity retention of the Co_3O_4-coated NCA cathode material is as high as 91.6% at 1 C between the potential from 2.8 to 4.3 V after 100 cycles. More importantly, the capacity retention of the resulting Co_3O_4-coated NCA is higher than 94.7% after 100 cycles at 0.2 C. In addition, the Co_3O_4-coated NCA cathode material exhibits good rate capability, especially a high discharge capacity at a high current density. The outstanding electrochemical performance of Co_3O_4-coated NCA is assigned to the surface coating of Co_3O_4 that may react with lithium-containing impurities on the surface and decrease the charge-transfer resistance.

Liquid phase surface melting of AA8011 aluminum alloy by addition of Al/Al{sub 2}O{sub 3} nano-composite powders synthesized by high-energy milling

Energy Technology Data Exchange (ETDEWEB)

Sohi, M. Heydarzadeh [School of Metallurgy and Materials Engineering, College of Engineering, University of Tehran, Tehran (Iran, Islamic Republic of); Hojjatzadeh, S.M.H., E-mail: Hojatzadeh@yahoo.com [Department of Welding, Science and Research Branch, Azad University, Tehran (Iran, Islamic Republic of); Moosavifar, Sh. S.; Heshmati-Manesh, S. [School of Metallurgy and Materials Engineering, College of Engineering, University of Tehran, Tehran (Iran, Islamic Republic of)

2014-09-15

Highlights: • Aluminum matrix composite layers reinforced with alumina particles were fabricated. • Non milled powders caused porosity in the microstructures because of poor wettability. • The ball milling of powders was significantly improved the wettability of nano ceramic particles. • The micro hardness of the layers was approximately 3 times greater than that of the base metal. - Abstract: Poor wettability of particles is an obstacle in formation of sound composite layer via surface melting. Pre-coating of particles with metallic material by different techniques, such as ball milling may enhance the wettability of the particles with molten metal. In this study, composite surface layers containing Al{sub 2}O{sub 3} particles were fabricated on the surface of AA8011 aluminum substrates by tungsten inert gas (TIG) surface melting using preplaced layers of Al/Al{sub 2}O{sub 3} powder mixtures in two different forms: (1) a mixture of 40 wt% Al and 60 wt% of 50 nm Al{sub 2}O{sub 3} powders and (2) a mixture obtained by mechanical alloying of 40 wt% Al and 60 wt% of 60 μm Al{sub 2}O{sub 3} powders. Morphology evolution of powders during ball milling and the microstructure of the fabricated composite layers were studied through conventional characterization techniques, such as optical microscopy, scanning electron microscopy (SEM), and X-ray diffraction (XRD). Microhardness measurements were also performed across the alloyed zone. The results indicated that the layer fabricated by the second route showed a defect free structure with a more uniform distribution of Al{sub 2}O{sub 3} particles in comparison with the layer obtained by the first route. It was also noticed that the uniform dispersion of Al{sub 2}O{sub 3} particles in the fabricated layer increased the hardness to 133 HV which was over 3 times of that of the base metal.

Cobalt surface modification during γ-Fe{sub 2}O{sub 3} nanoparticle synthesis by chemical-induced transition

Energy Technology Data Exchange (ETDEWEB)

Li, Junming [School of Physical Science and Technology, Southwest University, Chongqing 400715 (China); Li, Jian, E-mail: aizhong@swu.edu.cn [School of Physical Science and Technology, Southwest University, Chongqing 400715 (China); Chen, Longlong; Lin, Yueqiang; Liu, Xiaodong; Gong, Xiaomin [School of Physical Science and Technology, Southwest University, Chongqing 400715 (China); Li, Decai [School of Mechanical and Control Engineering, Beijing Jiaotong University, Beijing 100044 (China)

2015-02-01

In the chemical-induced transition of FeCl{sub 2} solution, the FeOOH/Mg(OH){sub 2} precursor was transformed into spinel structured γ-Fe{sub 2}O{sub 3} crystallites, coated with a FeCl{sub 3}·6H{sub 2}O layer. CoCl{sub 2} surface modified γ-Fe{sub 2}O{sub 3} nanoparticles were prepared by adding Co(NO{sub 3}){sub 2} during the synthesis. CoFe{sub 2}O{sub 4} modified γ-Fe{sub 2}O{sub 3} nanoparticles were prepared by adding NaOH during the surface modification with Co(NO{sub 3}){sub 2}. The CoFe{sub 2}O{sub 4} layer grew epitaxially on the γ-Fe{sub 2}O{sub 3} crystallite to form a composite crystallite, which was coated by CoCl{sub 2}·6H{sub 2}O. The composite could not be distinguished using X-ray diffraction or transmission electron microscopy, since CoFe{sub 2}O{sub 4} and γ-Fe{sub 2}O{sub 3} possess similar spinel structures and lattice constants. X-ray photoelectron spectroscopy was used to distinguish them. The saturation magnetization and coercivity of the spinel structured γ-Fe{sub 2}O{sub 3}-based nanoparticles were related to the grain size. - Highlights: • γ-Fe{sub 2}O{sub 3} nanoparticles were synthesized by chemical induced transition. • CoCl{sub 2} modified nanoparticles were prepared by additional Co(NO{sub 3}){sub 2} during synthesization. • CoFe{sub 2}O{sub 4} modified nanoparticles were prepared by additional Co(NO{sub 3}){sub 2} and NaOH. • The magnetism of the nanoparticles is related to the grain size.

Selective adsorption of bovine hemoglobin on functional TiO2 nano-adsorbents: surface physic-chemical properties determined adsorption activity

Science.gov (United States)

Guo, Shiguang; Zhang, Jianghua; Shao, Mingxue; Zhang, Xia; Liu, Yufeng; Xu, Junli; Meng, Hao; Han, Yide

2015-04-01

Surface functionalized nanoparticles are efficient adsorbents which have shown good potential for protein separation. In this work, we chose two different types of organic molecules, oleic acid (OA) and 3-glycidoxypropyltrimethoxy silane (GPTMS), to functionalize the surface of TiO2 nanoparticles, and we studied the effects of this modification on their surface physicochemical properties in correlation with their selective adsorption of proteins. The results showed that the surface zeta potential and the surface water wettability of the modified TiO2 were significantly changed in comparison with the original TiO2 nanoparticles. The adsorption activities of bovine hemoglobin (BHb) and bovine serum albumin (BSA) on these functionalized TiO2 samples were investigated under different conditions, including pH values, contact time, ion strength, and initial protein concentration. In comparison with the non-specific adsorption of original TiO2, however, both the OA-TiO2 and GPTMS-TiO2 exhibited increased BHb adsorption and decreased BSA adsorption at the same time. Using a binary protein mixture as the adsorption object, a higher separation factor (SF) was obtained for OA-TiO2 under optimum conditions. The different adsorption activities of BHb and BSA on the modified TiO2 were correlated with different interactions at the protein/solid interface, and the chemical force as well as the electrostatic force played an important role in the selective adsorption process.

The effect of surface morphology on the response of Fe{sub 2}O{sub 3}-loaded vanadium oxide nanotubes gas sensor

Energy Technology Data Exchange (ETDEWEB)

Jin Wei [State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, and School of Materials Science and Engineering, Wuhan University of Technology, Wuhan 430070 (China); Chen Wen, E-mail: chenw@whut.edu.cn [State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, and School of Materials Science and Engineering, Wuhan University of Technology, Wuhan 430070 (China); Li Yue; Zhao Chunxia; Dai Ying [State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, and School of Materials Science and Engineering, Wuhan University of Technology, Wuhan 430070 (China)

2011-06-01

The effect of surface morphology on the response of an ethanol sensor based on vanadium nanotubes surface loaded with Fe{sub 2}O{sub 3} nanoparticles (Fe{sub 2}O{sub 3}/VONTs) was investigated in this work. The particle size of Fe{sub 2}O{sub 3} loaded on VONTs was varied by using novel citric acid-assisted hydrothermal method. In the synthesis progress, citric acid was used as a surfactant and chelate agent, which ensured the growth of a uniform Fe{sub 2}O{sub 3} loading on the nanotubes surface. The ethanol sensing properties was then measured for these Fe{sub 2}O{sub 3}/VONTs at 230-300 deg. C. The results showed that the sensor response increased with the particles size and the loading amount of Fe{sub 2}O{sub 3}. It appears that the load of Fe{sub 2}O{sub 3} on the VONTs surface increases the concentration of oxygen vacancies and decreases the concentration of free electrons. The effects of morphology on the sensor resistance were interpreted in terms of the Debye length and the difference in the number of active sites.

DFT simulations of water adsorption and activation on low-index α-Ga2O3 surfaces.

Science.gov (United States)

Zhou, Xin; Hensen, Emiel J M; van Santen, Rutger A; Li, Can

2014-06-02

Density functional theory (DFT) calculations are used to explore water adsorption and activation on different α-Ga2O3 surfaces, namely (001), (100), (110), and (012). The geometries and binding energies of molecular and dissociative adsorption are studied as a function of coverage. The simulations reveal that dissociative water adsorption on all the studied low-index surfaces are thermodynamically favorable. Analysis of surface energies suggests that the most preferentially exposed surface is (012). The contribution of surface relaxation to the respective surface energies is significant. Calculations of electron local density of states indicate that the electron-energy band gaps for the four investigated surfaces appears to be less related to the difference in coordinative unsaturation of the surface atoms, but rather to changes in the ionicity of the surface chemical bonds. The electrochemical computation is used to investigate the hydrogen evolution reaction (HER) and the oxygen evolution reaction (OER) on α-Ga2O3 surfaces. Our results indicate that the (100) and (110) surfaces, which have low stability, are the most favorable ones for HER and OER, respectively. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

A theoretical study of stability and vacancy replenishing of MoO{sub 3}(0 1 0) surfaces in oxygen atmosphere

Energy Technology Data Exchange (ETDEWEB)

Lei, Yan-Hua; Chen, Zhao-Xu, E-mail: zxchen@nju.edu.cn

2016-01-15

Graphical abstract: - Highlights: • Under normal experimental conditions perfect surface of MoO{sub 3}(0 1 0) is favorable. • Line defects along asymmetric oxygen direction in lean oxygen condition are favored. • Vacancy replenishing occurs on vacancies formed by terminal and asymmetrical oxygen. - Abstract: Oxygen vacancies on transition metal oxide surfaces are catalytically very important. The stability, shape and replenishing process of the vacancies are critical to understanding reactions happening on the surfaces. In this paper we investigate the stability of various defective MoO{sub 3}(0 1 0) surfaces and examine the influence of environmental oxygen on the stability as well as the active sites for the replenishing process. Our calculations reveal that the line oxygen defect along a (asymmetric oxygen) direction is thermodynamically most favorable at higher defect concentration whereas point defect surfaces are unfavorable. Under normal experimental conditions the perfect surface dominates the MoO{sub 3}(0 1 0). We show that for stoichiometric surfaces of any oxides (A{sub x}O{sub y}) the formation energy per vacancy controls the favorable defect shape (line or point defects). Calculations indicate that O{sub 2} can dissociate readily on the surfaces that double vacancies share one Mo atom. The replenishing process of the oxygen vacancies through O{sub 2} dissociation most likely occurs on the double-vacancy containing one terminal and one asymmetrical oxygen vacancies.

Electron stimulated desorption of positive and negative oxygen ions from YBa{sub 2}Cu{sub 3}O{sub 7} surfaces

Energy Technology Data Exchange (ETDEWEB)

Hoffman, A. [Technion-Israel Inst. of Tech., Haifa (Israel). Solid State Inst.; Moss, S.D.; Paterson, P.J.K. [Royal Melbourne Inst. of Tech., VIC (Australia); McCubbery, D. [La Trobe Univ., Bundoora, VIC (Australia); Petravic, M. [Australian National Univ., Canberra, ACT (Australia)

1996-12-31

The electron stimulated desorption (ESD) of positive and negative oxygen ion from superconducting YBa{sub 2}Cu{sub 3}O{sub 7} surfaces was studied. Based on ion desorption yield measurements as function of electron kinetic energy, primary excitations leading to positive and negative oxygen ion desorption are suggested. To the best of the authors` knowledge this is the first study on electron energy dependent ESD from YBa{sub 2}Cu{sub 3}O{sub 7} surfaces. The YBa{sub 2}Cu{sub 3}O{sub 7} samples were prepared from BaCO{sub 3}, Y{sub 2}O{sub 3} and CuO using standard high temperature sintering and annealing procedures. Slices 2 mm thick were cut and further annealed at 400 C in flowing oxygen for 24 hours prior to insertion into the ultrahigh vacuum (UHV) chamber for ESD. The near surface composition and chemical state of the annealed sample after exposure to air was examined by Auger and XPS analysis. These measurements suggest that the ESD experiments were performed on samples of similar near surface and bulk composition with some OH- chemisorbed groups and Cl surface contaminations and that negative and positive oxygen ion desorption may be initiated via a primary core level ionization. 10 refs., 3 figs.

Electron stimulated desorption of positive and negative oxygen ions from YBa{sub 2}Cu{sub 3}O{sub 7} surfaces

Energy Technology Data Exchange (ETDEWEB)

Hoffman, A [Technion-Israel Inst. of Tech., Haifa (Israel). Solid State Inst.; Moss, S D; Paterson, P J.K. [Royal Melbourne Inst. of Tech., VIC (Australia); McCubbery, D [La Trobe Univ., Bundoora, VIC (Australia); Petravic, M [Australian National Univ., Canberra, ACT (Australia)

1997-12-31

The electron stimulated desorption (ESD) of positive and negative oxygen ion from superconducting YBa{sub 2}Cu{sub 3}O{sub 7} surfaces was studied. Based on ion desorption yield measurements as function of electron kinetic energy, primary excitations leading to positive and negative oxygen ion desorption are suggested. To the best of the authors` knowledge this is the first study on electron energy dependent ESD from YBa{sub 2}Cu{sub 3}O{sub 7} surfaces. The YBa{sub 2}Cu{sub 3}O{sub 7} samples were prepared from BaCO{sub 3}, Y{sub 2}O{sub 3} and CuO using standard high temperature sintering and annealing procedures. Slices 2 mm thick were cut and further annealed at 400 C in flowing oxygen for 24 hours prior to insertion into the ultrahigh vacuum (UHV) chamber for ESD. The near surface composition and chemical state of the annealed sample after exposure to air was examined by Auger and XPS analysis. These measurements suggest that the ESD experiments were performed on samples of similar near surface and bulk composition with some OH- chemisorbed groups and Cl surface contaminations and that negative and positive oxygen ion desorption may be initiated via a primary core level ionization. 10 refs., 3 figs.

Synthesis, surface modification/decoration of luminescent–magnetic core/shell nanomaterials, based on the lanthanide doped fluorides (Fe3O4/SiO2/NH2/PAA/LnF3)

International Nuclear Information System (INIS)

Runowski, Marcin; Lis, Stefan

2016-01-01

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

Precipitation of HNbO{sub 3} at the Ti:LiNbO{sub 3} surface

Energy Technology Data Exchange (ETDEWEB)

Kalabin, Ivan E.; Grigorieva, Tatiana I.; Pokrovsky, Lev D.; Atuchin, Victor V

2004-03-30

The conditions of HNbO{sub 3} precipitation on the lithium niobate single-crystal and titanium diffused lithium niobate, LiNbO{sub 3} (LN) were studied. It has been shown, that the maximum of HNbO{sub 3} precipitation corresponds to the highest humidity of atmosphere at the annealing temperatures of 800-850 deg. C for 5-10 h. Moreover, the application of humid atmosphere during the annealing of LN at 600-850 deg. C does not ensure in full measure the lack of LiNb{sub 3}O{sub 8} precipitation.

Adsorption heats of olefins on supported MoO3/Al2O3 catalists

International Nuclear Information System (INIS)

Grinev, V.E.; Madden, M.; Khalit, V.A.; Aptekar', E.L.; Aldag, A.; Krylov, O.V.

1983-01-01

Adsorption heats of C 2 H 4 , C 3 H 6 and C 4 H 8 on supported MoO 3 /Al 2 O 3 catalysts containing 6, 10 and 15 wt. % of MoO 3 at 25, 77 and 195 deg are determimed. Adsorption heat of an olefin increases with a growing length of its carbonic chain. The number of adsorbed olefin molecules grows with an increase in the MoO 3 concentration, while initial adsorption heats decrease. The number of adsorbed olefins is proportional to mean rate of molybdenum reduction in catalysts. Adsorption heats of oxygen on the surface of the catalysts with preliminarily adsorbed olefins are determined. It is shown that adsorption of oxygen and olefins proceeeds both on the same and on different centres of the surface. Mechanisms of surface interactions are discussed

Enhancement of critical current density of YBa2Cu3O7-δ thin films by nanoscale CeO2 pretreatment of substrate surfaces

International Nuclear Information System (INIS)

Cui, X.M.; Liu, G.Q.; Wang, J.; Huang, Z.C.; Zhao, Y.T.; Tao, B.W.; Li, Y.R.

2007-01-01

YBa 2 Cu 3 O 7-δ (YBCO) films were prepared on single-crystal SrTiO 3 substrates with metal-organic deposition using trifluoroacetates (TFA-MOD). Positive results have been acquired in controlled study to investigate the effects of substrate surface modification on the growth-induced flux-pinning nanostructures in YBCO films. Nanoscale CeO 2 particles were applied to single-crystal SrTiO 3 substrate surfaces using pulsed laser deposition before YBCO precursors coating. Superconducting properties of the YBCO films grown on the controlled CeO 2 -modified substrates have shown substantial improvement in the critical current densities (J c ) at 77 K over those grown on untreated substrates in almost all the field (78% increment at 1 T, 77 K). We think the reason is that the CeO 2 nanoparticles act as pinning centers

Formation, cationic site exchange and surface structure of mechanosynthesized EuCrO{sub 3} nanocrystalline particles

Energy Technology Data Exchange (ETDEWEB)

Widatallah, H M; Al-Harthi, S H; Gismelseed, A M; Al-Rawas, A D [Department of Physics, Sultan Qaboos University, PO Box 36, 123, Muscat (Oman); Johnson, C; Moore, E A [School of Chemistry and Analytical Sciences, The Open University, Milton Keynes, MK7 6AA (United Kingdom); Klencsar, Z [Chemical Research Center, Hungarian Academy of Sciences, 1025 Budapest (Hungary); Wynter, C I [Nassau Community College, Garden City, NY 11530-6793 (United States); Brown, D E, E-mail: hishammw@squ.edu.om, E-mail: hisham@ictp.it [Department of Physics, Northern Illinois University, De Kalb, IL 60115 (United States)

2011-07-06

Nanocrystalline EuCrO{sub 3} particles ({approx}25 nm) have been prepared by pre-milling a 1 : 1 molar mixture of Eu{sub 2}O{sub 3} and Cr{sub 2}O{sub 3} for 60 h followed by sintering at 700 {sup 0}C (12 h). This temperature is {approx}500-600 {sup 0}C lower than those at which the material, in bulk form, is conventionally prepared. Rietveld analysis of the x-ray powder diffraction pattern of the EuCrO{sub 3} nanoparticles favours a structural model involving a slight degree of cationic exchange where {approx}11% of the Eu{sup 3+} and Cr{sup 3+} ions exchange their normal dodecahedral A- and octahedral B-sites, respectively, in the perovskite-related structure. This cationic site exchange, which is unusual in a perovskite structure, has been well supported by the corresponding room-temperature {sup 151}Eu Moessbauer spectrum of the nanoparticles that in addition to displaying a distribution in the principal component of the EFG tensor (V{sub zz}) at the usual A-sites of the {sup 151}Eu nuclei, also revealed the presence of a subcomponent with {approx}11% area fraction and a considerably increased |V{sub zz}| value that was associated with Eu{sup 3+} ions at octahedral B-sites. X-ray photoelectron and Auger electron spectroscopic techniques reveal a complex surface structure where extremely thin layers of un-reacted Eu{sub 2}O{sub 3} and Cr{sub 2}O{sub 3} cover most of the EuCrO{sub 3} nanoparticles' surfaces together with some traces of elemental Cr. The binding energies associated with Eu{sup 3+} 3d{sub 5/2}, Eu{sup 3+} 4d{sub 3/2}, Cr{sup 3+} 2p{sub 3/2} and O{sup 2-} 1s core-level electrons in EuCrO{sub 3} are estimated from the x-ray photoelectron data for the first time.

Synthesis, characterization and catalytic properties of nanocrystaline Y2O3-coated TiO2 in the ethanol dehydration reaction

Directory of Open Access Journals (Sweden)

Humberto Vieira Fajardo

2012-04-01

Full Text Available In the present study, TiO2 nanopowder was partially coated with Y2O3 precursors generated by a sol-gel modified route. The system of nanocoated particles formed an ultra thin structure on the TiO2 surfaces. The modified nanoparticles were characterized by high resolution transmission electron microscopy (HR-TEM, X-ray diffraction (XRD analysis, Zeta potential and surface area through N2 fisisorption measurements. Bioethanol dehydration was used as a probe reaction to investigate the modifications on the nanoparticles surface. The process led to the obtainment of nanoparticles with important surface characteristics and catalytic behavior in the bioethanol dehydration reaction, with improved activity and particular selectivity in comparison to their non-coated analogs. The ethylene production was disfavored and selectivity toward acetaldehyde, hydrogen and ethane increased over modified nanoparticles.

Acid-base properties of the surface of the α-Al2O3 suspension

Science.gov (United States)

Ryazanov, M. A.; Dudkin, B. N.

2009-12-01

The distribution of the acid-base centers on the surface of α-Al2O3 suspension particles was studied by potentiometric titration, and the corresponding p K spectra were constructed. It was inferred that the double electric layer created by the supporting electrolyte substantially affected the screening of the acid-base centers on the particle surface of the suspension.

Exchange bias effect in Au-Fe3O4 nanocomposites

International Nuclear Information System (INIS)

Chandra, Sayan; Frey Huls, N A; Phan, M H; Srinath, S; Srikanth, H; Garcia, M A; Lee, Youngmin; Wang, Chao; Sun, Shouheng; 2UB, Universitat de Barcelona, Avenida Diagonal 647, E-08028 Barcelona (Spain))" data-affiliation=" (Departament de Física Fonamental and Institut de Nanociència i Nanotecnologia IN2UB, Universitat de Barcelona, Avenida Diagonal 647, E-08028 Barcelona (Spain))" >Iglesias, Òscar

2014-01-01

We report exchange bias (EB) effect in the Au-Fe 3 O 4 composite nanoparticle system, where one or more Fe 3 O 4 nanoparticles are attached to an Au seed particle forming ‘dimer’ and ‘cluster’ morphologies, with the clusters showing much stronger EB in comparison with the dimers. The EB effect develops due to the presence of stress at the Au-Fe 3 O 4 interface which leads to the generation of highly disordered, anisotropic surface spins in the Fe 3 O 4 particle. The EB effect is lost with the removal of the interfacial stress. Our atomistic Monte Carlo studies are in excellent agreement with the experimental results. These results show a new path towards tuning EB in nanostructures, namely controllably creating interfacial stress, and opens up the possibility of tuning the anisotropic properties of biocompatible nanoparticles via a controllable exchange coupling mechanism. (paper)

Atomic Layer Deposition of Al2O3-Ga2O3 Alloy Coatings for Li[Ni0.5Mn0.3Co0.2]O2 Cathode to Improve Rate Performance in Li-Ion Battery.

Science.gov (United States)

Laskar, Masihhur R; Jackson, David H K; Guan, Yingxin; Xu, Shenzhen; Fang, Shuyu; Dreibelbis, Mark; Mahanthappa, Mahesh K; Morgan, Dane; Hamers, Robert J; Kuech, Thomas F

2016-04-27

Metal oxide coatings can improve the electrochemical stability of cathodes and hence, their cycle-life in rechargeable batteries. However, such coatings often impose an additional electrical and ionic transport resistance to cathode surfaces leading to poor charge-discharge capacity at high C-rates. Here, a mixed oxide (Al2O3)1-x(Ga2O3)x alloy coating, prepared via atomic layer deposition (ALD), on Li[Ni0.5Mn0.3Co0.2]O2 (NMC) cathodes is developed that has increased electron conductivity and demonstrated an improved rate performance in comparison to uncoated NMC. A "co-pulsing" ALD technique was used which allows intimate and controlled ternary mixing of deposited film to obtain nanometer-thick mixed oxide coatings. Co-pulsing allows for independent control over film composition and thickness in contrast to separate sequential pulsing of the metal sources. (Al2O3)1-x(Ga2O3)x alloy coatings were demonstrated to improve the cycle life of the battery. Cycle tests show that increasing Al-content in alloy coatings increases capacity retention; whereas a mixture of compositions near (Al2O3)0.5(Ga2O3)0.5 was found to produce the optimal rate performance.

Isotope analysis of diamond-surface passivation effect of high-temperature H2O-grown atomic layer deposition-Al2O3 films

International Nuclear Information System (INIS)

Hiraiwa, Atsushi; Saito, Tatsuya; Matsumura, Daisuke; Kawarada, Hiroshi

2015-01-01

The Al 2 O 3 film formed using an atomic layer deposition (ALD) method with trimethylaluminum as Al precursor and H 2 O as oxidant at a high temperature (450 °C) effectively passivates the p-type surface conduction (SC) layer specific to a hydrogen-terminated diamond surface, leading to a successful operation of diamond SC field-effect transistors at 400 °C. In order to investigate this excellent passivation effect, we carried out an isotope analysis using D 2 O instead of H 2 O in the ALD and found that the Al 2 O 3 film formed at a conventional temperature (100 °C) incorporates 50 times more CH 3 groups than the high-temperature film. This CH 3 is supposed to dissociate from the film when heated afterwards at a higher temperature (550 °C) and causes peeling patterns on the H-terminated surface. The high-temperature film is free from this problem and has the largest mass density and dielectric constant among those investigated in this study. The isotope analysis also unveiled a relatively active H-exchange reaction between the diamond H-termination and H 2 O oxidant during the high-temperature ALD, the SC still being kept intact. This dynamic and yet steady H termination is realized by the suppressed oxidation due to the endothermic reaction with H 2 O. Additionally, we not only observed the kinetic isotope effect in the form of reduced growth rate of D 2 O-oxidant ALD but found that the mass density and dielectric constant of D 2 O-grown Al 2 O 3 films are smaller than those of H 2 O-grown films. This is a new type of isotope effect, which is not caused by the presence of isotopes in the films unlike the traditional isotope effects that originate from the presence of isotopes itself. Hence, the high-temperature ALD is very effective in forming Al 2 O 3 films as a passivation and/or gate-insulation layer of high-temperature-operation diamond SC devices, and the knowledge of the aforementioned new isotope effect will be a basis for further enhancing ALD

La interstitial defect-induced insulator-metal transition in the oxide heterostructures LaAl O3 /SrTi O3

Science.gov (United States)

Zhou, Jun; Yang, Ming; Feng, Yuan Ping; Rusydi, Andrivo

2017-11-01

Perovskite oxide interfaces have attracted tremendous research interest for their fundamental physics and promising all-oxide electronic applications. Here, based on first-principles calculations, we propose a surface La interstitial promoted interface insulator-metal transition in LaAl O3 /SrTi O3 (110). Compared with surface oxygen vacancies, which play a determining role on the insulator-metal transition of LaAl O3 /SrTi O3 (001) interfaces, we find that surface La interstitials can be more experimentally realistic and accessible for manipulation and more stable in an ambient atmospheric environment. Interestingly, these surface La interstitials also induce significant spin-splitting states with a Ti dy z/dx z character at a conducting LaAl O3 /SrTi O3 (110) interface. On the other hand, for insulating LaAl O3 /SrTi O3 (110) (<4 unit cells LaAl O3 thickness), a distortion between La (Al) and O atoms is found at the LaAl O3 side, partially compensating the polarization divergence. Our results reveal the origin of the metal-insulator transition in LaAl O3 /SrTi O3 (110) heterostructures, and also shed light on the manipulation of the superior properties of LaAl O3 /SrTi O3 (110) for different possibilities in electronic and magnetic applications.

Quantum Chemical Study of Water Adsorption on the Surfaces of SrTiO3 Nanotubes.

Science.gov (United States)

Bandura, Andrei V; Kuruch, Dmitry D; Evarestov, Robert A

2015-07-20

We have studied the adsorption of water molecules on the inner and outer surfaces of nanotubes generated by rolling (001) layers of SrTiO3 cubic crystals. The stability and the atomic and electronic structures of the adsorbed layers are determined by using hybrid density functional theory. The absorption energy and the preferred adsorbate structure are essentially governed by the nature of the surface of the nanotube. Dissociative adsorption prevails on the outer nanotube surfaces. The stability of the adsorbed layers on the inner surfaces is related to the possibility of the formation of hydrogen bonds between water molecules and surface oxygen atoms, and depends on the surface curvature. The presence of water molecules on the inner surface of the nanotubes leads to an increase of the electronic band gap. Externally TiO2 -terminated nanotubes could be used for the photocatalytic decomposition of water by ultraviolet radiation. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Surface morphology and in-plane-epitaxy of SmBa2Cu3O7-δ films on SrTiO3 (001) substrates studied by STM and grazing incidence x-ray diffraction

DEFF Research Database (Denmark)

Jiang, Q.D.; Smilgies, D.M.; Feidenhans'l, R.

1996-01-01

The surface morphology and in-plane epitaxy of thin films of SmBa(2)Cu3O(7-delta) (Sm-BCO) grown on SrTiO3 (001) substrates with various thicknesses have been investigated by scanning tunneling microscopy (STM) and grazing incidence x-ray diffraction (GIXRD). As revealed by GIXRD, SmBCO films as ...... films above h(c2), introduction of screw dislocations leads to spiral growth.......The surface morphology and in-plane epitaxy of thin films of SmBa(2)Cu3O(7-delta) (Sm-BCO) grown on SrTiO3 (001) substrates with various thicknesses have been investigated by scanning tunneling microscopy (STM) and grazing incidence x-ray diffraction (GIXRD). As revealed by GIXRD, SmBCO films...... substrate. Three different types of surface morphology were observed by STM with increasing film thickness h: a) 2D growth for hh(c2). With GIXRD, a density modulation is observed in the films with a thickness below h(c2). For thicker...

Surface damages of polycrystalline W and La2O3-doped W induced by high-flux He plasma irradiation

Science.gov (United States)

Liu, Lu; Li, Shouzhe; Liu, Dongping; Benstetter, Günther; Zhang, Yang; Hong, Yi; Fan, Hongyu; Ni, Weiyuan; Yang, Qi; Wu, Yunfeng; Bi, Zhenhua

2018-04-01

In this study, polycrystalline tungsten (W) and three oxide dispersed strengthened W with 0.1 vol %, 1.0 vol % and 5.0 vol % lanthanum trioxide (La2O3) were irradiated with low-energy (200 eV) and high-flux (5.8 × 1021 or 1.4 × 1022 ions/m2ṡs) He+ ions at elevated temperature. After He+ irradiation at a fluence of 3.0 × 1025/m2, their surface damages were observed by scanning electron microscopy, energy dispersive spectroscopy, scanning electron microscopy-electron backscatter diffraction, and conductive atomic force microscopy. Micron-sized holes were formed on the surface of W alloys after He+ irradiation at 1100 K. Analysis shows that the La2O3 grains doped in W were sputtered preferentially by the high-flux He+ ions when compared with the W grains. For irradiation at 1550 K, W nano-fuzz was formed at the surfaces of both polycrystalline W and La2O3-doped W. The thickness of the fuzz layers formed at the surface of La2O3-doped W is 40% lower than the one of polycrystalline W. The presence of La2O3 could suppress the diffusion and coalescence of He atoms inside W, which plays an important role in the growth of nanostructures fuzz.

Measurements and removal of substrate effects on the microwave surface impedance of YBCO films on SrTiO{sub 3}

Energy Technology Data Exchange (ETDEWEB)

Pompeo, N [Dipartimento di Fisica ' E Amaldi' and Unita CNISM, Universita Roma Tre, Via dellaVasca Navale 84, 00146 Rome (Italy); Muzzi, L [Dipartimento di Fisica ' E Amaldi' and Unita CNISM, Universita Roma Tre, Via dellaVasca Navale 84, 00146 Rome (Italy); Galluzzi, V [ENEA-Frascati, Via Enrico Fermi 45, 00044 Frascati, Rome (Italy); Marcon, R [Dipartimento di Fisica ' E Amaldi' and Unita CNISM, Universita Roma Tre, Via dellaVasca Navale 84, 00146 Rome (Italy); Silva, E [Dipartimento di Fisica ' E Amaldi' and Unita CNISM, Universita Roma Tre, Via dellaVasca Navale 84, 00146 Rome (Italy)

2007-10-15

We reconsider the problem of the measurements of the microwave complex surface impedance in thin superconducting films deposited on SrTiO{sub 3} substrates. We perform measurements of the complex surface impedance Z{sub s}' = R{sub s}'+i{delta}X{sub s}' of thin YBa{sub 2}Cu{sub 3}O{sub 7-{delta}} films deposited by laser ablation on SrTiO{sub 3} substrates. The typical oscillations due to the strong temperature variation of the SrTiO{sub 3} permittivity are confirmed in R{sub s}' and observed in {delta}X{sub s}'. The effects of the SrTiO{sub 3} substrate are evident even well below the superconducting transition temperature of YBa{sub 2}Cu{sub 3}O{sub 7-{delta}}. Similarly to previous works, we describe the overall response in terms of impedance transformations. We extend the known results by (i) considering the measurements of the imaginary part (ii) comparing the measurements to the absolute dc resistivity measured on the same sample, and (iii) suggesting a method for measuring the intrinsic thin film surface impedance by adjusting the substrate impedance. To demonstrate the feasibility of microwave measurements of intrinsic properties of films grown onto SrTiO{sub 3} substrates, we check the proposed method by measuring the field dependent surface impedance before and after removal of the substrate resonance.

Thermal stability of SiO{sub 2}–B{sub 2}O{sub 3}–Al{sub 2}O{sub 3}–Na{sub 2}O–CaO glasses with high Nd{sub 2}O{sub 3} and MoO{sub 3} concentrations

Energy Technology Data Exchange (ETDEWEB)

Chouard, Nolwenn [Chimie ParisTech, PSL Research University, CNRS, Institut de Recherche de Chimie Paris (IRCP), 75005, Paris (France); Laboratoire d' Etude et Développement des Matrices de Conditionnement, CEA/DEN/DTCD/SECM, Marcoule, 30207, Bagnols-sur-Cèze (France); Caurant, Daniel, E-mail: daniel.caurant@chimie-paristech.fr [Chimie ParisTech, PSL Research University, CNRS, Institut de Recherche de Chimie Paris (IRCP), 75005, Paris (France); Majérus, Odile; Guezi-Hasni, Nadia [Chimie ParisTech, PSL Research University, CNRS, Institut de Recherche de Chimie Paris (IRCP), 75005, Paris (France); Dussossoy, Jean-Luc [Laboratoire des Matériaux et Procédés Actifs, CEA/DEN/DTCD/SECM/LMPA, Marcoule, 30207, Bagnols-sur-Cèze (France); Baddour-Hadjean, Rita; Pereira-Ramos, Jean-Pierre [Groupe Electrochimie et Spectroscopie des Matériaux (UMR CNRS 7182), Institut de Chimie et des Matériaux Paris-Est, 94320, Thiais (France)

2016-06-25

The incorporation of high MoO{sub 3} amounts in borosilicate glasses developed for the immobilization of radioactive waste may lead to the crystallization of Mo-rich phases that may induce a decrease of the long term performances of glasses. It is thus essential to understand their crystallization mechanisms and the possible effect of other abundant fission products present in the wastes (such as rare earths) in order to control or to avoid their formation during glass preparation. This paper presents a study, performed by X-ray diffraction, scanning electron microscopy, Raman and optical absorption spectroscopies of the stability as a function of the thermal treatment temperature T{sub C} of a simplified Mo-rich nuclear waste glass. The impact of the addition of a high amount of Nd{sub 2}O{sub 3} on the thermal stability of this glass is studied. For comparison, the thermal stability of a Nd{sub 2}O{sub 3}-rich glass without Mo is also presented. The crystallization range of all phases formed in these glasses (CaMoO{sub 4}, Na{sub 2}MoO{sub 4}, Ca{sub 2}Nd{sub 8}(SiO{sub 4}){sub 6}O{sub 2} (apatite)) and the evolution of their structure and microstructure as a function of T{sub C} are presented. The introduction of Nd{sub 2}O{sub 3} in the MoO{sub 3}-rich glass inhibits the crystallization of molybdates (increase of Mo solubility), as long as apatite does not form which suggests that [MoO{sub 4}]{sup 2-} entities and Nd{sup 3+} cations are close to each other in the glass structure. Besides, when a high density of apatite crystals form, for instance from glass surface, small Mo-rich partially crystallized globular heterogeneities are observed between these crystals that exacerbate the nucleation of new apatite crystals (nucleating effect). - Highlights: • Effect of MoO{sub 3} and Nd{sub 2}O{sub 3} separately or together on glass crystallization is studied. • The crystallization range of molybdates and apatite (Ca{sub 2}Nd{sub 8}(SiO{sub 4}){sub 6}O{sub 2}) was

Electron-accepting surface properties of ceria-(praseodymia)-zirconia solids modified by Y 3+ or La 3+ studied by paramagnetic probe method

Science.gov (United States)

Ikryannikova, Larisa N.; Markaryan, Goar L.; Kharlanov, Andrey N.; Lunina, Elena V.

2003-02-01

EPR paramagnetic probe method with 2,2,6,6-tetramethylpiperidin- N-oxyl (TEMPO) as a probe has been applied to study of electron-accepting properties of the surface of (Y, La 0.1)Ce xZr 1- xO 2- y ( x=0.1-0.7), Y 0.1Pr 0.3Zr 0.6O 2- y and Y 0.1Pr 0.15Ce 0.15Zr 0.7O 2- y mixed oxides. Two types of acceptor sites—coordinatively unsaturated (cus) cations Zr 4+ and Ce 4+—have been revealed on the CeO 2-ZrO 2 surface after thermovacuum treatment (820 K). The relative amounts and "strength" of these centers were evaluated on the basis of EPR spectra analysis. An introduction of trivalent Y 3+ or La 3+ cations reduces the amount of electron-acceptor sites belonging to cerium cations, stabilizing ones as Ce 3+. A formation of very strong electron-accepting sites (Pr 4+ cus cations) able to form charge transfer complexes with adsorbed TEMPO on the surface of praseodymia-containing samples after thermovacuum treatment was found out. At the same time electron-accepting ability of Zr 4+ cationic sites on Y 0.1Pr 0.3Zr 0.6O 2- y and Y 0.1Pr 0.15Ce 0.15Zr 0.7O 2- y surfaces decreases in comparison with ceria-zirconia one. The generally used IR spectroscopy technique with CO as a probe molecule appeared to be considerably less informative for such systems characterization, due to their high catalytic activity to carbon monoxide. A formation of paramagnetic Zr 3+ ions in ceria-zirconia mixed oxides has been investigated by EPR spectroscopy technique. The different states of this paramagnetic ion are realized in the complex oxides depending on Ce/Zr ratio.

Nano Ag-Doped In2O3 Thick Film: A Low-Temperature H2S Gas Sensor

Directory of Open Access Journals (Sweden)

D. N. Chavan

2011-01-01

Full Text Available Thick films of AR grade In2O3 were prepared by standard screen-printing technique. The gas sensing performances of thick films were tested for various gases. It showed maximum sensitivity to ethanol vapour at 350°C for 80 ppm concentration. To improve the sensitivity and selectivity of the film towards a particular gas, In2O3 sensors were surface-modified by dipping them in a solution of 2% nanosilver for different intervals of time. Obtained results indicated that spherical nano-Ag grains are highly dispersed on the surface of In2O3sensor. The surface area of the nano-Ag/ In2O3 sensor is several times larger than that of pure In2O3 sensor. In comparison with pure In2O3 sensor, all of the nano-Ag-doped sensors showed better sensing performance in respect of response, selectivity, and optimum operating temperature. The surface-modified (30 min In2O3 sensor showed larger sensitivity to H2S gas (10 ppm at 100°C. Nano silver on the surface of the film shifts the reactivity of film from ethanol vapour to H2S gas. A systematic study of gas sensing performance of the sensor indicates the key role played by the nano silver species on the surface. The sensitivity, selectivity, response, and recovery time of the sensor were measured and presented.

A two-dimensional atmospheric chemistry modeling investigation of Earth's Phanerozoic O3 and near-surface ultraviolet radiation history

Science.gov (United States)

Harfoot, Michael B. J.; Beerling, David J.; Lomax, Barry H.; Pyle, John A.

2007-04-01

We use the Cambridge two-dimensional (2-D) chemistry-radiation transport model to investigate the implications for column O3 and near-surface ultraviolet radiation (UV), of variations in atmospheric O2 content over the Phanerozoic (last 540 Myr). Model results confirm some earlier 1-D model investigations showing that global annual mean O3 column increases monotonically with atmospheric O2. Sensitivity studies indicate that changes in temperature and N2O exert a minor influence on O3 relative to O2. We reconstructed Earth's O3 history by interpolating the modeled relationship between O3 and O2 onto two Phanerozoic O2 histories. Our results indicate that the largest variation in Phanerozoic column O3 occurred between 400 and 200 Myr ago, corresponding to a rise in atmospheric O2 to ˜1.5 times the present atmospheric level (PAL) and subsequent fall to ˜0.5 PAL. The O3 response to this O2 decline shows latitudinal differences, thinning most at high latitudes (30-40 Dobson units (1 DU = 0.001 atm cm) at 66°N) and least at low latitudes (5-10 DU at 9°N) where a "self-healing" effect is evident. This O3 depletion coincides with significant increases in the near-surface biologically active UV radiation at high latitudes, +28% as weighted by the Thimijan spectral weighting function. O3 and UV changes were exacerbated when we incorporated a direct feedback of the terrestrial biosphere on atmospheric chemistry, through enhanced N2O production as the climate switched from an icehouse to a greenhouse mode. On the basis of a summary of field and laboratory experimental evidence, we suggest that these UV radiation increases may have exerted subtle rather than catastrophic effects on ecosystem processes.

Alternative route for the synthesis of high surface-area η-Al{sub 2}O{sub 3}/Nb{sub 2}O{sub 5} catalyst from aluminum waste

Energy Technology Data Exchange (ETDEWEB)

Nogueira, Francisco G.E. [Departamento de Engenharia Química, Universidade Federal de São Carlos, CEP 13565-905, São Carlos, SP (Brazil); Asencios, Yvan J.O. [Departamento de Ciências do Mar, Universidade Federal de São Paulo, Av. Alm. Saldanha da Gama, 89, 11030-400, Santos, SP (Brazil); Rodella, Cristiane B. [Laboratório Nacional de Luz Sincrotron, Rua Giuseppe Máximo Scolfaro, 10.000 Polo II de Alta Tecnologia, 13083-970, Campinas, SP (Brazil); Porto, André L.M. [Departamento de Engenharia Química, Universidade Federal de São Carlos, CEP 13565-905, São Carlos, SP (Brazil); Assaf, Elisabete M., E-mail: eassaf@iqsc.usp.br [Instituto de Química de São Carlos, Universidade de São Paulo, Av. Trabalhador São Carlense, 400, 13560-970, São Carlos, SP (Brazil)

2016-12-01

This paper describes an alternative route for the production of a high-surface-area η-Al{sub 2}O{sub 3}/Nb{sub 2}O{sub 5} catalyst synthesized from aluminum waste and niobium ammonium oxalate (NH{sub 4}H{sub 2}[NbO−(C{sub 2}O{sub 4}){sub 3}]·3H{sub 2}O). The effects of thermal treatment on the morphology and crystal structure were examined by X-ray powder diffraction (XPD), surface area measurements (BET), scanning electron microscopy (SEM), transmission electron microscopy (TEM), X-ray photoelectron spectroscopy (XPS), X-ray fluorescence, dynamic scanning calorimetry (DSC) and thermogravimetry (TG) measurement. The catalysts were evaluated in the glycerol dehydration reaction. Catalytic tests were carried out with reactants in gas-phase with a fixed-bed reactor at 300° and 400 °C. - Highlights: • Alternative route for the production of a high-surface-area Al{sub 2}O{sub 3}/Nb{sub 2}O{sub 5} catalyst. • The catalyst was synthesized from aluminum waste and ammonium oxalato-niobate. • NbAl catalyst obtained showed high specific surface area (330 m{sup 2}/g). • The catalyst produced by this method showed promise in the dehydration of glycerol.

Surface defect chemistry and oxygen exchange kinetics in La2-xCaxNiO4+δ

Science.gov (United States)

Tropin, E. S.; Ananyev, M. V.; Farlenkov, A. S.; Khodimchuk, A. V.; Berenov, A. V.; Fetisov, A. V.; Eremin, V. A.; Kolchugin, A. A.

2018-06-01

Surface oxygen exchange kinetics and diffusion in La2-xCaxNiO4+δ (x = 0; 0.1; 0.3) have been studied by the isotope exchange method with gas phase equilibration in the temperature range of 600-800 °C and oxygen pressure range 0.13-2.5 kPa. Despite an enhanced electrical conductivity of La2-xCaxNiO4+δ theirs oxygen surface exchange (k*) and oxygen tracer diffusion (D*) coefficients were significantly lower in comparison with La2NiO4+δ. The rates of the elementary stages of oxygen exchange have been calculated. Upon Ca doping the change of the rate-determining stage was observed. The surface of the oxides was found to be inhomogeneous towards oxygen exchange process according to the recently developed model. The reasons of such inhomogeneity are discussed as well as Ca influence on the surface defect chemistry and oxygen surface exchange and diffusivity.

Surface passivation of Fe{sub 3}O{sub 4} nanoparticles with Al{sub 2}O{sub 3} via atomic layer deposition in a rotating fluidized bed reactor

Energy Technology Data Exchange (ETDEWEB)

Duan, Chen-Long; Deng, Zhang; Cao, Kun [State Key Laboratory of Digital Manufacturing Equipment and Technology, School of Mechanical Science and Engineering, Huazhong University of Science and Technology, 1037 Luoyu Road, Wuhan, Hubei 430074 (China); Yin, Hong-Feng [Ningbo Institute of Material Technology and Engineering, Chinese Academy of Sciences, Ningbo, Zhejiang 315201 (China); Shan, Bin [State Key Laboratory of Material Processing and Die and Mould Technology, School of Materials Science and Engineering, Huazhong University of Science and Technology, 1037 Luoyu Road, Wuhan, Hubei 430074 (China); Chen, Rong, E-mail: rongchen@mail.hust.edu.cn [State Key Laboratory of Digital Manufacturing Equipment and Technology, School of Mechanical Science and Engineering, School of Optical and Electronic Information, Huazhong University of Science and Technology, 1037 Luoyu Road, Wuhan, Hubei 430074 (China)

2016-07-15

Iron(II,III) oxide (Fe{sub 3}O{sub 4}) nanoparticles have shown great promise in many magnetic-related applications such as magnetic resonance imaging, hyperthermia treatment, and targeted drug delivery. Nevertheless, these nanoparticles are vulnerable to oxidation and magnetization loss under ambient conditions, and passivation is usually required for practical applications. In this work, a home-built rotating fluidized bed (RFB) atomic layer deposition (ALD) reactor was employed to form dense and uniform nanoscale Al{sub 2}O{sub 3} passivation layers on Fe{sub 3}O{sub 4} nanoparticles. The RFB reactor facilitated the precursor diffusion in the particle bed and intensified the dynamic dismantling of soft agglomerates, exposing every surface reactive site to precursor gases. With the aid of in situ mass spectroscopy, it was found that a thicker fluidization bed formed by larger amount of particles increased the residence time of precursors. The prolonged residence time allowed more thorough interactions between the particle surfaces and the precursor gas, resulting in an improvement of the precursor utilization from 78% to nearly 100%, even under a high precursor feeding rate. Uniform passivation layers around the magnetic cores were demonstrated by both transmission electron microscopy and the statistical analysis of Al mass concentrations. Individual particles were coated instead of the soft agglomerates, as was validated by the specific surface area analysis and particle size distribution. The results of thermogravimetric analysis suggested that 5 nm-thick ultrathin Al{sub 2}O{sub 3} coatings could effectively protect the Fe{sub 3}O{sub 4} nanoparticles from oxidation. The x-ray diffraction patterns also showed that the magnetic core crystallinity of such passivated nanoparticles could be well preserved under accelerated oxidation conditions. The precise thickness control via ALD maintained the saturation magnetization at 66.7 emu/g with a 5 nm-thick Al

Surface tiny grain-dependent enhanced rate performance of MoO3 nanobelts with pseudocapacitance contribution for lithium-ion battery anode

Science.gov (United States)

Cao, Liyun; He, Juju; Li, Jiayin; Yan, Jingwen; Huang, Jianfeng; Qi, Ying; Feng, Liangliang

2018-07-01

In order to improve the rate performance of MoO3, a novel MoO3 nanobelt with tiny grains on surface (named as d-MoO3) is fabricated via one-step facile hydrothermal method with citric acid adding, in which citric acid (CA) serves as a weak reductant as well as surface modification agent. When tested as an anode in LIBs, d-MoO3 displays an improved discharge capacity of 787 mAh·g-1 at 0.1 A g-1 over 100 cycles with capacity retention of ∼91% while MoO3 decays to 50 mAh·g-1 in the 100th cycle. Notably, d-MoO3 delivers enhanced rate capability (536 and 370 mAh·g-1 at high rates of 5 and 10 A g-1 respectively). We consider these excellent electrochemical properties of d-MoO3 electrode are associated with the tiny grains on MoO3 surface, which effectively maintains the electrode's structural integrity. Even though d-MoO3 nanobelt suffers from a degree of in-situ pulverization after several cycles, these pulverized active particles can still maintain stable electrochemical contact and are highly exposed to electrolyte, realizing ultrahigh e-/Li+ diffusion kinetics. In addition, part extrinsic pseudocapacitance contribution to the Li+ storage also explains the high-rate performance. Combining all these merits, d-MoO3 is potentially a high-energy, high-power and well-stable anode material for Li ion batteries (LIBs).

Nonlinear acoustic effects in the propagation of surface acoustic waves in SrTiO3 near the structural phase transition

International Nuclear Information System (INIS)

Balashova, E.V.; Lemanov, V.V.; Sherman, A.B.

1986-01-01

Generation process of a surface acoustic wave with summarized frequency in collinear propagation of two surface acoustic waves in SrTiO 3 crystal near crystal-phase transition O n → D 4h (T c ≅ 105 K) is investigated. Anomalous increase of a nonlinear parameter Γ ∼ (T-T c ) -1 attributed to a fluctuation mechanism is observed. It is shown that the presence of a surface layer in SrTiO 3 having a higher, than in crystal volume, temperature of phase transition results in summarized frequency signal oscillation

Effects of surface acidities of MCM-41 modified with MoO{sub 3} on adsorptive desulfurization of gasoline

Energy Technology Data Exchange (ETDEWEB)

Shao Xinchao, E-mail: sxc86@yahoo.cn [Key Laboratory of Petrochemical Catalytic Science and Technology, Liaoning ShiHua University, Fushun 113001 (China); Zhang Xiaotong; Yu Wenguang; Wu Yuye [Key Laboratory of Petrochemical Catalytic Science and Technology, Liaoning ShiHua University, Fushun 113001 (China); Qin Yucai [Key Laboratory of Petrochemical Catalytic Science and Technology, Liaoning ShiHua University, Fushun 113001 (China); College of Chemistry and Chemical Engineering, China University of Petroleum (East China), Qingdao, Shandong 257061 (China); Sun Zhaolin [Key Laboratory of Petrochemical Catalytic Science and Technology, Liaoning ShiHua University, Fushun 113001 (China); School of Chemistry and Chemical Engineering, Lanzhou University, Lanzhou 730000 (China); Song Lijuan, E-mail: lsong56@263.net [Key Laboratory of Petrochemical Catalytic Science and Technology, Liaoning ShiHua University, Fushun 113001 (China) and College of Chemistry and Chemical Engineering, China University of Petroleum (East China), Qingdao, Shandong 257061 (China)

2012-12-15

Highlights: Black-Right-Pointing-Pointer The MoO{sub 3}-MCM-41 samples prepared by spontaneous monolayer dispersion and impregnation with a different MoO{sub 3} filling have been studied. Black-Right-Pointing-Pointer The relative concentration of hydroxyl groups present on before and after containing MoO{sub 3} samples was monitored by in situ FTIR to speculate the bonding style of MoO{sub 3} and MCM-41. Black-Right-Pointing-Pointer The surface acidities of the MoO{sub 3}-MCM-41 adsorbents were investigated systematically and correlated with the desulfurization performance. - Abstract: A series of MCM-41 samples containing molybdenum oxide as active species in the mesoporous channels loaded by spontaneous monolayer dispersion (SMD) and impregnation (IM) have been prepared and characterized using XRD, N{sub 2} adsorption-desorption analysis, Fourier transform infrared spectroscopy (FTIR) and intelligent gravimetric analyzer (IGA). The relative number of hydroxy on the adsorbents was investigated by in situ FTIR. Surface acidities of the adsorbents were studied by infrared spectroscopy of adsorbed pyridine and correlated with reactivity for adsorptive desulfurization. The IGA technique was employed to investigate adsorption behavior of thiophene and benzene on the adsorbents at 303 K. It is shown that MoO{sub 3} can be highly dispersed up to 0.2 g g{sup -1} in the MCM-41 channels by the SMD strategy with the ordered mesoporous structure of the MoMM samples remaining intact. The ordered mesostructure of MCM-41 is, however, destroyed at higher MoO{sub 3} contents of 0.26 and 0.32 g g{sup -1} with particle sizes of 1.2 nm and 3.6 nm, respectively, observed. For the MoMI(0.2) sample prepared by the IM method, the aggregation of the MoO{sub 3} particles takes place with a particle size of 6.5 nm obtained. The results are also revealed that the dispersion extent of the MoO{sub 3} species is related to the abundant surface hydroxy of MCM-41. The host species and guest

Evolution of the SrTiO{sub 3} surface electronic state as a function of LaAlO{sub 3} overlayer thickness

Energy Technology Data Exchange (ETDEWEB)

Plumb, N.C.; Kobayashi, M. [Swiss Light Source, Paul Scherrer Insitut, CH-5232 Villigen PSI (Switzerland); Salluzzo, M. [CNR-SPIN, Complesso Universitario Monte S. Angelo, Via Cinthia, I-80126 Napoli (Italy); Razzoli, E.; Matt, C.E.; Strocov, V.N.; Zhou, K.J.; Shi, M. [Swiss Light Source, Paul Scherrer Insitut, CH-5232 Villigen PSI (Switzerland); Mesot, J. [Paul Scherrer Institut, CH-5232 Villigen PSI (Switzerland); Institut de la Matiere Complexe, EPF Lausanne, CH-1015 Lausanne (Switzerland); Laboratory for Solid State Physics, ETH Zürich, CH-8093 Zürich (Switzerland); Schmitt, T. [Swiss Light Source, Paul Scherrer Insitut, CH-5232 Villigen PSI (Switzerland); Patthey, L. [Swiss Light Source, Paul Scherrer Insitut, CH-5232 Villigen PSI (Switzerland); SwissFEL, Paul Scherrer Institut, CH-5232 Villigen PSI (Switzerland); Radović, M., E-mail: milan.radovic@psi.ch [Swiss Light Source, Paul Scherrer Insitut, CH-5232 Villigen PSI (Switzerland); Institut de la Matiere Complexe, EPF Lausanne, CH-1015 Lausanne (Switzerland); SwissFEL, Paul Scherrer Institut, CH-5232 Villigen PSI (Switzerland)

2017-08-01

Highlights: • The close similarities in the electronic structures of the metallic bare surface of STO and the buried interfaces (LAO/STO). • The similar spectroscopic responses of these systems to photon irradiation. • The emergence of 2 × 1 structural ordering in sufficiently thick LAO/STO interfaces. - Abstract: The novel electronic properties emerging at interfaces between transition metal oxides, and in particular the discovery of conductivity in heterostructures composed of LaAlO{sub 3} (LAO) and SrTiO{sub 3} (STO) band insulators, have generated new challenges and opportunities in condensed matter physics. Although the interface conductivity is stabilized when LAO matches or exceeds a critical thickness of 4 unit cells (uc), other phenomena such as a universal metallic state found on the bare surface of STO single crystals and persistent photon-triggered conductivity in otherwise insulating STO-based interfaces raise important questions about the role of the LAO overlayer and the possible relations between vacuum/STO and LAO/STO interfaces. Here, using angle-resolved photoemission spectroscopy (ARPES) on in situ prepared samples complemented by resonant inelastic X-ray scattering (RIXS), we study how the metallic STO surface state evolves during the growth of a crystalline LAO overlayer. In all the studied samples, the character of the conduction bands, their carrier densities, the Ti{sup 3+} crystal field, and the response to photon irradiation bear strong similarities. Nevertheless, we report here that studied LAO/STO interfaces exhibit an instability toward an apparent 2 × 1 folding of the Fermi surface at and above a 4 uc thickness threshold, which distinguishes these heterostructures from bare STO and sub-critical-thickness LAO/STO.

Apparent molar volumes for dilute solutions of NaClO4 and [Co(en) 3](ClO4)3 in D2O and H2O at 278-318 K

International Nuclear Information System (INIS)

Bottomley, G.A.; Glossop, L.G.

1981-01-01

Apparent molar volumes for dilute solutions of NaClO 4 and [Co(en) 3 ](ClO 4 ) 3 in D 2 O and H 2 O were measured by using a dilatometry technique at 278, 298 and 318K. Comparison of limiting slopes with the Debye-Huckel predictions from the dielectric constant and compressibility of H 2 O and D 2 O is complicated by ion pairing. The apparent molar volumes for NaClO 4 were less in D 2 O than in H 2 O. The complex [Co(en) 3 ](ClO 4 ) 3 when studied in D 2 O had its amine protons exchanged by deuterium; this did not allow a direct comparison of the apparent molar volumes of the protonated complex in each solvent system, but revealed a large isotope effect. The apparent molar volumes of the [Co(en) 3 ](ClO 4 ) 3 showed a much larger temperature dependence than that of NaClO 4

Surface and interface analysis of PVD Al-O-N and {gamma}-Al{sub 2}O{sub 3} diffusion barriers

Energy Technology Data Exchange (ETDEWEB)

Cremer, R.; Witthaut, M.; Reichert, K.; Neuschuetz, D. [Technische Hochschule Aachen (Germany). Lehrstuhl fuer Metallurgie der Kernbrennstoffe und Theoretische Huettenkunde

1999-10-01

The suitability of PVD films of {gamma}-Al{sub 2}O{sub 3} and of ternary Al-O-N as diffusion barriers between a nickel based superalloy CMSX-4 and NiCoCrAlY for a possible application in gas turbines was investigated. Therefore, an Al{sub 2}O{sub 3} film and, alternatively, an Al-O-N film were deposited on CMSX-4 at 100 C substrate temperature by means of reactive magnetron sputtering ion plating (MSIP). After characterization of composition and structure of the films by X-ray photoelectron spectroscopy (XPS) and grazing incidence X-ray diffraction (XRD), a NiCoCrAlY coating was deposited onto the diffusion barriers and, for comparison, directly onto CMSX-4 by MSIP as well. The composites were annealed for 4 h at 1100 C under inert atmosphere. Wavelength dispersive X-ray (WDX) element mappings and line-scans of the cross-sectional cut served to evaluate the suitability of the films as diffusion barriers. After detachment of the coatings from the substrate, the phase stabilities of the two metastable phases {gamma}-Al{sub 2}O{sub 3} and Al-O-N were determined by means of grazing incidence XRD. Without a diffusion barrier, enhanced interdiffusion was observed. Analyses of the composite with the {gamma}-Al{sub 2}O{sub 3} interlayer revealed diffusion of Ti and Ta from the substrate into the NiCoCrAlY coating. No interdiffusion of Ni, Ti, Ta, and Cr could be detected in case of the ternary Al-O-N film. Whereas the ternary Al-O-N film remained in the as-deposited X-ray amorphous structure after annealing, a phase change from the {gamma} to the {alpha} modification could be observed in case of the Al{sub 2}O{sub 3} film, presumably responsible for its lower efficiency as a diffusion barrier. (orig.)

Engineering Surface Critical Behavior of (2 +1 )-Dimensional O(3) Quantum Critical Points

Science.gov (United States)

Ding, Chengxiang; Zhang, Long; Guo, Wenan

2018-06-01

Surface critical behavior (SCB) refers to the singularities of physical quantities on the surface at the bulk phase transition. It is closely related to and even richer than the bulk critical behavior. In this work, we show that three types of SCB universality are realized in the dimerized Heisenberg models at the (2 +1 )-dimensional O(3) quantum critical points by engineering the surface configurations. The ordinary transition happens if the surface is gapped in the bulk disordered phase, while the gapless surface state generally leads to the multicritical special transition, even though the latter is precluded in classical phase transitions because the surface is in the lower critical dimension. An extraordinary transition is induced by the ferrimagnetic order on the surface of the staggered Heisenberg model, in which the surface critical exponents violate the results of the scaling theory and thus seriously challenge our current understanding of extraordinary transitions.

On the Control of the Fixed Charge Densities in Al2O3-Based Silicon Surface Passivation Schemes.

Science.gov (United States)

Simon, Daniel K; Jordan, Paul M; Mikolajick, Thomas; Dirnstorfer, Ingo

2015-12-30

A controlled field-effect passivation by a well-defined density of fixed charges is crucial for modern solar cell surface passivation schemes. Al2O3 nanolayers grown by atomic layer deposition contain negative fixed charges. Electrical measurements on slant-etched layers reveal that these charges are located within a 1 nm distance to the interface with the Si substrate. When inserting additional interface layers, the fixed charge density can be continuously adjusted from 3.5 × 10(12) cm(-2) (negative polarity) to 0.0 and up to 4.0 × 10(12) cm(-2) (positive polarity). A HfO2 interface layer of one or more monolayers reduces the negative fixed charges in Al2O3 to zero. The role of HfO2 is described as an inert spacer controlling the distance between Al2O3 and the Si substrate. It is suggested that this spacer alters the nonstoichiometric initial Al2O3 growth regime, which is responsible for the charge formation. On the basis of this charge-free HfO2/Al2O3 stack, negative or positive fixed charges can be formed by introducing additional thin Al2O3 or SiO2 layers between the Si substrate and this HfO2/Al2O3 capping layer. All stacks provide very good passivation of the silicon surface. The measured effective carrier lifetimes are between 1 and 30 ms. This charge control in Al2O3 nanolayers allows the construction of zero-fixed-charge passivation layers as well as layers with tailored fixed charge densities for future solar cell concepts and other field-effect based devices.

Investigating the influence of long-range transport on surface O{sub 3} in Nevada, USA, using observations from multiple measurement platforms

Energy Technology Data Exchange (ETDEWEB)

Fine, Rebekka, E-mail: rebekkafine@gmail.com [Department of Natural Resources and Environmental Science, University of Nevada-Reno, Reno, NV (United States); Miller, Matthieu B. [Department of Natural Resources and Environmental Science, University of Nevada-Reno, Reno, NV (United States); Yates, Emma L.; Iraci, Laura T. [Atmospheric Science Branch, NASA Ames Research Center, Moffett Field, CA 94035 (United States); Gustin, Mae Sexauer, E-mail: mgustin@cabnr.unr.edu [Department of Natural Resources and Environmental Science, University of Nevada-Reno, Reno, NV (United States)

2015-10-15

The current United States (US) National Ambient Air Quality Standard (NAAQS) for O{sub 3} (75 ppb) is expected to be revised to between 60 and 70 ppb. As the NAAQS becomes more stringent, characterizing the extent of O{sub 3} and precursors transported into the US is increasingly important. Given the high elevation, complex terrain, and location in the Intermountain West, the State of Nevada is ideally situated to intercept air transported into the US. Until recently, measurements of O{sub 3} and associated pollutants were limited to areas in and around the cities of Las Vegas and Reno. In 2011, the Nevada Rural Ozone Initiative began and through this project 13 surface monitoring sites were established. Also in 2011, the NASA Ames Alpha Jet Atmospheric eXperiment (AJAX) began making routine aircraft measurements of O{sub 3} and other greenhouse gases in Nevada. The availability of aircraft and surface measurements in a relatively rural, remote setting in the Intermountain West presented a unique opportunity to investigate sources contributing to the O{sub 3} observed in Nevada. Our analyses indicate that stratosphere to troposphere transport, long-range transport of Asian pollution, and regional emissions from urban areas and wildfires influence surface observations. The complexity of sources identified here along with the fact that O{sub 3} frequently approaches the threshold being considered for a revised NAAQS indicate that interstate and international cooperation will be necessary to achieve compliance with a more stringent regulatory standard. Further, on a seasonal basis we found no significant difference between daily 1-h maximum O{sub 3} at surface sites, which ranged in elevation from 888 to 2307 m, and aircraft measurements of O{sub 3} < 2500 m which suggests that similar processes influence daytime O{sub 3} across rural Nevada and indicates that column measurements from Railroad Valley, NV are useful in understanding these processes. - Highlights: �

Effect of Surface Roughness and Structure Features on Tribological Properties of Electrodeposited Nanocrystalline Ni and Ni/Al2O3 Coatings

Science.gov (United States)

Góral, Anna; Lityńska-Dobrzyńska, Lidia; Kot, Marcin

2017-05-01

Metal matrix composite coatings obtained by electrodeposition are one of the ways of improving the surfaces of materials to enhance their durability and properties required in different applications. This paper presents an analysis of the surface topography, microstructure and properties (residual stresses, microhardness, wear resistance) of Ni/Al2O3 nanocomposite coatings electrodeposited on steel substrates from modified Watt's-type baths containing various concentrations of Al2O3 nanoparticles and a saccharin additive. The residual stresses measured in the Ni/Al2O3 coatings decreased with an increasing amount of the co-deposited ceramics. It was established that the addition of Al2O3 powder significantly improved the coatings' microhardness. The wear mechanism changed from adhesive-abrasive to abrasive with a rising amount of Al2O3 particles and coating microhardness. Nanocomposite coatings also exhibited a lower coefficient of friction than that of a pure Ni-electrodeposited coating. The friction was found to depend on the surface roughness, and the smoother surfaces gave lower friction coefficients.

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.

Facile synthesis of surface N-doped Bi_2O_2CO_3: Origin of visible light photocatalytic activity and in situ DRIFTS studies

International Nuclear Information System (INIS)

Zhou, Ying; Zhao, Ziyan; Wang, Fang; Cao, Kun; Doronkin, Dmitry E.; Dong, Fan; Grunwaldt, Jan-Dierk

2016-01-01

Graphical abstract: Surfactant (CTAB) can induce nitrogen interstitially doping in the Bi_2O_2CO_3 surface, leading to the formation of localized states from N−O bond, which probably account for the origin of the visible light activity. Moreover, the photocatalytic NO oxidation processes over Bi_2O_2CO_3 were successfully monitored for the first time by in situ DRIFTS. - Highlights: • Interstitially doping N in the Bi_2O_2CO_3 surface was achieved at room temperature. • N-doped Bi_2O_2CO_3 exhibited significantly enhanced visible light photocatalytic activity compared to the pristine Bi_2O_2CO_3. • The formation of localized states from N−O bond could account for the visible light activity of Bi_2O_2CO_3. • The photocatalytic NO oxidation process was monitored by in situ DRIFTS. - Abstract: Bi_2O_2CO_3 nanosheets with exposed {001} facets were prepared by a facile room temperature chemical method. Due to the high oxygen atom density in {001} facets of Bi_2O_2CO_3, the addition of cetyltrimethylammonium bromide (CTAB) does not only influence the growth of crystalline Bi_2O_2CO_3, but also modifies the surface properties of Bi_2O_2CO_3 through the interaction between CTAB and Bi_2O_2CO_3. Nitrogen from CTAB as dopant interstitially incorporates in the Bi_2O_2CO_3 surface evidenced by both experimental and theoretical investigations. Hence, the formation of localized states from N−O bond improves the visible light absorption and charge separation efficiency, which leads to an enhancement of visible light photocatalytic activity toward to the degradation of Rhodamine B (RhB) and oxidation of NO. In addition, the photocatalytic NO oxidation over Bi_2O_2CO_3 nanosheets was successfully monitored for the first time using in situ diffuse reflectance infrared Fourier-transform spectroscopy (DRIFTS). Both bidentate and monodentate nitrates were identified on the surface of catalysts during the photocatalytic reaction process. The application of this strategy to

Surface interaction between cubic phase NaNbO3 nanoflowers and Ru nanoparticles for enhancing visible-light driven photosensitized photocatalysis

Science.gov (United States)

Chen, Wei; Hu, Yin; Ba, Mingwei

2018-03-01

Ru nanoparticles supported on perovskite NaNbO3 with cubic crystal structure and nanoflower-like morphology was prepared by a convenient solvothermal method combined with photo-deposition technique. Crystal structure, chemical component and surface valence states determined by XRD, XPS, TEM and SEM demonstrated the metastable cubic phase of perovskite NaNbO3, and its modified surface by Ru species. Optical and electrochemical analysis, such as UV-vis DRS, OTCS and EIS, indicated the excellent photoelectrochemical properties and the efficient electron transfer of the composites. Compared with naked and Ru-doped NaNbO3, the composite photocatalyst exhibited outstanding performance for the degradation of RhB under visible light irradiation due to the dye self-photosensitization and the surface interaction between Ru metal nanoparticles and semiconductor. In-situ reduction of surface Ru oxide species in the photocatalytic process assisted the further improvement of the photocatalytic activity and stability. Investigation of the main active species during the photocatalysis confirmed the efficient transfer of the photo-generated electrons and the positive effect of oxygen defects in NaNbO3. Finally, possible mechanism of the present visible-light driven photocatalysis was proposed in detail. This work provided an alternative strategy to enhance the visible-light photocatalytic efficiency of the catalyst with wide band gap on the basis of the synergistic effect of dye self-photosensitization, interaction between NaNbO3 and its surface Ru nanoparticles, and the "self-doping" of oxygen defects in NaNbO3.

Efficient photodecomposition of herbicide imazapyr over mesoporous Ga2O3-TiO2 nanocomposites.

Science.gov (United States)

Ismail, Adel A; Abdelfattah, Ibrahim; Faisal, M; Helal, Ahmed

2018-01-15

The unabated release of herbicide imazapyr into the soil and groundwater led to crop destruction and several pollution-related concerns. In this contribution, heterogeneous photocatalytic technique was employed utilizing mesoporous Ga 2 O 3 -TiO 2 nanocomposites for degrading imazapyr herbicide as a model pollutant molecule. Mesoporous Ga 2 O 3 -TiO 2 nanocomposites with varied Ga 2 O 3 contents (0-5wt%) were synthesized through sol-gel process. XRD and Raman spectra exhibited extremely crystalline anatase TiO 2 phase at low Ga 2 O 3 content which gradually reduced with the increase of Ga 2 O 3 content. TEM images display uniform TiO 2 particles (10±2nm) with mesoporous structure. The mesoporous TiO 2 exhibits large surface areas of 167m 2 g -1 , diminished to 108m 2 g -1 upon 5% Ga 2 O 3 incorporation, with tunable mesopore diameter in the range of 3-9nm. The photocatalytic efficiency of synthesized Ga 2 O 3 -TiO 2 nanocomposites was assessed by degrading imazapyr herbicide and comparing with commercial photocatalyst UV-100 and mesoporous Ga 2 O 3 under UV illumination. 0.1% Ga 2 O 3 -TiO 2 nanocomposite is considered the optimum photocatalyst, which degrades 98% of imazapyr herbicide within 180min. Also, the photodegradation rate of imazapyr using 0.1% Ga 2 O 3 -TiO 2 nanocomposite is nearly 10 and 3-fold higher than that of mesoporous Ga 2 O 3 and UV-100, respectively. The high photonic efficiency and long-term stability of the mesoporous Ga 2 O 3 -TiO 2 nanocomposites are ascribed to its stronger oxidative capability in comparison with either mesoporous TiO 2 , Ga 2 O 3 or commercial UV-100. Copyright © 2017 Elsevier B.V. All rights reserved.

Direct observation of Fermi surface in YBa2Cu3O7-δ

International Nuclear Information System (INIS)

Haghighi, H.; Kaiser, J.H.; Rayner, S.; West, R.N.; Liu, J.Z.; Shelton, R.; Howell, R.H.; Solal, F.; Fluss, M.J.

1991-01-01

We have performed a high-precision measurement (5x10 8 coincidence counts) of the basal-plane electron-positron momentum density in well oxygenated, twin-free, single crystals of YBa 2 Cu 3 O 7-δ . The raw, processed, and K-space reduced spectra unambiguously show a clear image of a major Fermi surface sheet. The form and profile of that image are in substantial quantitative agreement with theoretical predictions of a Γ-X electron ridge section associated with states in the CuO chains

Effect of sulfation on the surface activity of CaO for N{sub 2}O decomposition

Energy Technology Data Exchange (ETDEWEB)

Wu, Lingnan, E-mail: wulingnan@126.com [School of Energy, Power and Mechanical Engineering, North China Electric Power University, 102206 Beijing (China); National Engineering Laboratory for Biomass Power Generation Equipment, North China Electric Power University, 102206 Beijing (China); Hu, Xiaoying, E-mail: huxy@ncepu.edu.cn [National Engineering Laboratory for Biomass Power Generation Equipment, North China Electric Power University, 102206 Beijing (China); Qin, Wu, E-mail: qinwugx@126.com [National Engineering Laboratory for Biomass Power Generation Equipment, North China Electric Power University, 102206 Beijing (China); Dong, Changqing, E-mail: cqdong1@163.com [National Engineering Laboratory for Biomass Power Generation Equipment, North China Electric Power University, 102206 Beijing (China); Yang, Yongping, E-mail: yypncepu@163.com [School of Energy, Power and Mechanical Engineering, North China Electric Power University, 102206 Beijing (China)

2015-12-01

Graphical abstract: - Highlights: • Sulfation of CaO (1 0 0) surface greatly deactivates its surface activity for N{sub 2}O decomposition. • An increase of sulfation degree leads to a decrease of CaO surface activity for N{sub 2}O decomposition. • Sulfation from CaSO{sub 3} into CaSO{sub 4} is the crucial step for deactivating the surface activity for N{sub 2}O decomposition. • The electronic interaction CaO (1 0 0)/CaSO{sub 4} (0 0 1) interface is limited to the bottom layer of CaSO{sub 4} (0 0 1) and the top layer of CaO (1 0 0). • CaSO{sub 4} (0 0 1) and (0 1 0) surfaces show negligible catalytic ability for N{sub 2}O decomposition. - Abstract: Limestone addition to circulating fluidized bed boilers for sulfur removal affects nitrous oxide (N{sub 2}O) emission at the same time, but mechanism of how sulfation process influences the surface activity of CaO for N{sub 2}O decomposition remains unclear. In this paper, we investigated the effect of sulfation on the surface properties and catalytic activity of CaO for N{sub 2}O decomposition using density functional theory calculations. Sulfation of CaO (1 0 0) surface by the adsorption of a single gaseous SO{sub 2} or SO{sub 3} molecule forms stable local CaSO{sub 3} or CaSO{sub 4} on the CaO (1 0 0) surface with strong hybridization between the S atom of SO{sub x} and the surface O anion. The formed local CaSO{sub 3} increases the barrier energy of N{sub 2}O decomposition from 0.989 eV (on the CaO (1 0 0) surface) to 1.340 eV, and further sulfation into local CaSO{sub 4} remarkably increases the barrier energy to 2.967 eV. Sulfation from CaSO{sub 3} into CaSO{sub 4} is therefore the crucial step for deactivating the surface activity for N{sub 2}O decomposition. Completely sulfated CaSO{sub 4} (0 0 1) and (0 1 0) surfaces further validate the negligible catalytic ability of CaSO{sub 4} for N{sub 2}O decomposition.

Effect of surface Fe-S hybrid structure on the activity of the perfect and reduced α-Fe2O3(001) for chemical looping combustion

Science.gov (United States)

Xiao, Xianbin; Qin, Wu; Wang, Jianye; Li, Junhao; Dong, Changqing

2018-05-01

Sulfurization of the gradually reduced Fe2O3 surfaces is inevitable while Fe2O3 is used as an oxygen carrier (OC) for coal chemical looping combustion (CLC), which will result in formation of Fe-S hybrid structure on the surfaces. The Fe-S hybrid structure will directly alter the reactivity of the surfaces. Therefore, detailed properties of Fe-S hybrid structure over the perfect and reduced Fe2O3(001) surfaces, and its effect on the interfacial interactions, including CO oxidization and decomposition on the surfaces, were investigated by using density functional theory (DFT) calculations. The S atom prefers to chemically bind to Fe site with electron transfer from the surfaces to the S atom, and a deeper reduction of Fe2O3(001) leads to an increasing interaction between S and Fe. The formation of Fe-S hybrid structure alters the electronic properties of the gradually reduced Fe2O3(001) surfaces, promoting CO oxidation on the surfaces ranging from Fe2O3 to FeO, but depressing carbon deposition on the surfaces ranging from FeO to Fe. The sulfurized FeO acts as a watershed to realize relatively high CO oxidation rate and low carbon deposition. Results provided a fundamental understanding for controlling and optimizing the CLC processes.

Unraveling the facet-dependent and oxygen vacancy role for ethylene hydrogenation on Co_3O_4 (110) surface: A DFT+U study

International Nuclear Information System (INIS)

Zhang, Yong-Chao; Pan, Lun; Lu, Jinhui; Song, Jiajia; Li, Zheng; Zhang, Xiangwen; Wang, Li; Zou, Ji-Jun

2017-01-01

Highlights: • The mechanism of ethylene hydrogenation on perfect and oxygen defective Co_3O_4(110) is investigated by using DFT + U. • Oxygen vacancy promotes ethylene hydrogenation thermodynamically and kinetically. • The Co3O4 (110) facet is more active than the (111) one for ethylene hydrogenation. - Abstract: Crystal facet engineering and defect engineering are both critical strategies to improve the catalytic hydrogenation performance of catalyst. Herein, ethylene hydrogenation on the perfect and oxygen defective Co_3O_4(110) surfaces has been studied by using periodic density functional theory calculations. The results are compared with that on Co_3O_4(111) surface to clarify the problem of which facet for Co_3O_4 is more reactive, and to illuminate the role of oxygen vacancy. The low oxygen vacancy formation energy suggests that Co_3O_4(110) surface with defective site is easily formed. The whole mechanism of H_2 dissociation and stepwise hydrogenation of ethylene to ethane is examined, and the most favorable pathway is heterolytic dissociation of H_2 follows two stepwise hydrogenation of ethylene process. The results show that ethyl hydrogenation to ethane on perfect Co_3O_4(110) surface is the rate limiting step with an activation energy of 1.19 eV, and the presence of oxygen vacancy strongly reduces the activation energies of main elementary steps, and the activation energy of rate limiting step is only 0.47 eV. Compared with that on Co_3O_4(111), ethylene hydrogenation is preferred on Co_3O_4(110) surface. Therefore, Co_3O_4 with exposed (110) facet is predicted as an excellent catalyst for ethylene hydrogenation.

Adsorption of UO22+ in surfaces of SrTiO3

International Nuclear Information System (INIS)

Ortiz O, H.B.; Ordonez R, E.; Fernandez V, S.M.

2005-01-01

The internationally accepted solution in the administration of the high level radioactive residuals is the multi barrier deep geologic storage which should guarantee that do not exist flights neither transfer of residuals to the atmosphere in time periods of at least 10,000 years. In this confinement type exists the interest to study materials that can be used as engineering barriers as well as the diverse interaction phenomena between these and the radionuclides. In this work it is presented the physicochemical characterization and evaluation of the surface properties and of adsorption of U(VI) in form of UO 2 (NO 3 ) 2 on the SrTiO 3 like possible candidate for contention barrier in the deep geologic confinement. The made studies showed that the SrTiO 3 is stable to temperatures between 0 and 800 C. At the same time it could settle down that the maximum sorption percentages are reached to near pH to the isoelectric point, where chemical species prevail in solution of the type UO 2 (X) - . (Author)

Effect of surface Fe2O3 clusters on the photocatalytic activity of TiO2 for phenol degradation in water

International Nuclear Information System (INIS)

Sun, Qiong; Leng, Wenhua; Li, Zhen; Xu, Yiming

2012-01-01

Graphical abstract: Surface modified TiO 2 with iron oxide clusters through adsorption and decomposition of a large Fe(III) complex shows an enhanced activity for phenol degradation in water under UV light. But it was only observed with the clusters in a small size and at very low coverage on anatase. Highlights: ► Iron oxide clusters are made by decomposition of a large Fe(III) complex on TiO 2 . ► The modified anatase shows an enhanced activity for phenol photodegradation. ► The composite catalyst is very stable during four repeated experiments. - Abstract: Surface modification of TiO 2 with Fe 2 O 3 clusters was made through chemisorption of ferric phthalocyaninetetracarboxylate onto TiO 2 , followed by sintering in air to remove organic moiety. Solid characterization with electron paramagnetic resonance spectroscopy and other techniques showed that ferric oxides were highly dispersed on TiO 2 as a noncrystallized cluster, while TiO 2 phases remained unchanged. For phenol degradation in aerated aqueous suspension, only the sample containing less than 0.3 at.% Fe was more active than bare TiO 2 under UV light, whereas no activity was found under visible light. As anatase thermally transferred into rutile, the Fe-containing catalyst became less active than bare TiO 2 , mainly ascribed to the increased size of Fe 2 O 3 clusters. In the presence of H 2 O 2 , all Fe-containing catalysts were more active than bare TiO 2 . Moreover, similar trend in activity among different catalysts was also observed with the formation of hydroxyl radicals, and with the generation of photocurrent measured under N 2 with Fe/TiO 2 electrode. Present work clearly shows that only Fe 2 O 3 clusters in a small size and at low coverage on TiO 2 are beneficial to the photocatalytic reaction, while excess iron oxide is detrimental. Possible mechanism is discussed in the text.

Comparisons of multilayer H2O adsorption onto the (110) surfaces of alpha-TiO2 and SnO2 as calculated with density functional theory.

Science.gov (United States)

Bandura, Andrei V; Kubicki, James D; Sofo, Jorge O

2008-09-18

Mono- and bilayer adsorption of H2O molecules on TiO2 and SnO 2 (110) surfaces has been investigated using static planewave density functional theory (PW DFT) simulations. Potential energies and structures were calculated for the associative, mixed, and dissociative adsorption states. The DOS of the bare and hydrated surfaces has been used for the analysis of the difference between the H2O interaction with TiO2 and SnO 2 surfaces. The important role of the bridging oxygen in the H2O dissociation process is discussed. The influence of the second layer of H2O molecules on relaxation of the surface atoms was estimated.

First-principles study of the (001) surface of cubic Ba{sub 0.5}Sr{sub 0.5}TiO{sub 3}

Energy Technology Data Exchange (ETDEWEB)

Wang, Yuan Xu [Computational Materials Science Center, National Institute for Materials Science, Tsukuba 305-0044 (Japan); Institute for Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng 475004 (China)

2008-06-15

We have theoretically investigated basic properties of the (001) surface of cubic Ba{sub 0.5}Sr{sub 0.5}TiO{sub 3} (BST) by the plane-wave pseudopotential method within the local-density approximation. For the BaSrO{sub 2}-terminated surface, the surface-layer Sr atoms move inward and the surface-layer Ba atoms move outward. Moreover, the displacement of the surface-layer Sr atoms is much larger than the surface-layer Ba atoms. The rumpling of the BaSrO{sub 2}-terminated surface is much larger than that of the Ti{sub 2}O{sub 4}-terminated one. The surface state appears in the band structure of the Ti{sub 2}O{sub 4}-terminated surface of BST. Based on the results of the calculated grand thermodynamic potential, only the BaSrO{sub 2}-terminated surface can exist in the (001) surface of cubic BST. (copyright 2008 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Direct observation of ozone formation on SiO2 surfaces in O2 discharges

Science.gov (United States)

Marinov, D.; Guaitella, O.; Booth, J. P.; Rousseau, A.

2013-01-01

Ozone production is studied in a pulsed O2 discharge at pressures in the range 1.3-6.7 mbar. Time-resolved absolute concentrations of O3 and O are measured in the post-discharge using UV absorption spectroscopy and two-photon absorption laser-induced fluorescence. In a bare silica discharge tube ozone is formed mainly by three-body gas-phase recombination. When the tube surface is covered by a high specific surface silica catalyst heterogeneous formation becomes the main source of ozone. The efficiency of this surface process increases with O2 pressure and is favoured by the presence of OH groups and adsorbed H2O on the surface. At p = 6.7 mbar ozone production accounts for up to 25% of the atomic oxygen losses on the surface.

Direct observation of ozone formation on SiO2 surfaces in O2 discharges

International Nuclear Information System (INIS)

Marinov, D; Guaitella, O; Booth, J P; Rousseau, A

2013-01-01

Ozone production is studied in a pulsed O 2 discharge at pressures in the range 1.3-6.7 mbar. Time-resolved absolute concentrations of O 3 and O are measured in the post-discharge using UV absorption spectroscopy and two-photon absorption laser-induced fluorescence. In a bare silica discharge tube ozone is formed mainly by three-body gas-phase recombination. When the tube surface is covered by a high specific surface silica catalyst heterogeneous formation becomes the main source of ozone. The efficiency of this surface process increases with O 2 pressure and is favoured by the presence of OH groups and adsorbed H 2 O on the surface. At p = 6.7 mbar ozone production accounts for up to 25% of the atomic oxygen losses on the surface.

Fabrication of Al/Graphite/Al2O3 Surface Hybrid Nano Composite by Friction Stir Processing and Investigating The Wear and Microstructural Properties of The Composite

Directory of Open Access Journals (Sweden)

A. Mostafapour

2012-10-01

Full Text Available Friction stir processing was applied for fabricating an aluminum alloy based hybrid nano composite reinforced with nano sized Al2O3 and micro sized graphite particles. A mixture of Al2O3 and graphite particles was packed into a groove with 1 mm width and 4.5 mm depth, which had been cut in 5083 aluminum plate of 10 mm thick. Packed groove was subjected to friction stir processing in order to implement powder mixture into the aluminum alloy matrix. Microstructural properties were investigated by means of optical microscopy and scanning electron microscopy (SEM. It was found that reinforcement particle mixture was distributed uniformly in nugget zone. Wear resistance of composite was measured by dry sliding wear test. As a result, hybrid composite revealed significant reduction in wear rate in comparison with Al/AL2O3 composite produced by friction stir processing. Worn surface of the wear test samples were examined by SEM in order to determine wear mechanism.

Atomic Structure of a Spinel-like Transition Al₂O₃ (100) Surface

DEFF Research Database (Denmark)

Jensen, Thomas Nørregaard; Meinander, Kristoffer; Helveg, Stig

2014-01-01

We study a crystalline epitaxial alumina thin film with the characteristics of a spinel-type transition Al2O3(100) surface by using atom-resolved noncontact atomic force microscopy and density functional theory. It is shown that the films are terminated by an Al-O layer rich in Al vacancies......, exhibiting a strong preference for surface hydroxyl group formation in two configurations. The transition alumina films are crystalline and perfectly stable in ambient atmospheres, a quality which is expected to open the door to new fundamental studies of the surfaces of transition aluminas....

Hydrogen isotope behavior on Li2TiO3

International Nuclear Information System (INIS)

Olivares, Ryan; Oda, Takuji; Tanaka, Satoru; Oya, Yasuhisa; Tsuchiya, Kunihiko

2004-01-01

The surface nature of Li 2 TiO 3 and the adsorption behavior of water on Li 2 TiO 3 surface were studied by XPS/UPS and FT/IR. Preliminary experiments by Ar ion sputtering, heating and water exposure were conducted, and the following results were obtained. (1) By Ar sputtering, Li deficient surface was made, and Ti was reduced from Ti 4+ to Ti 3+ . (2) By heating sputtered samples over 573-673 K, Li emerged on the surface and Ti was re-oxidized to Ti 4+ . The surface -OH was removed. The valence band of Li 2 TiO 3 became similar to that of TiO 2 . (3) By water exposure at 623 K, H 2 O could be adsorbed dissociatively on the surface. LiOH was not formed. (4) The nature of Li 2 TiO 3 surface resembles that of TiO 2 , rather than Li 2 O. (author)

LiNbO3 Coating on Concrete Surface: A New and Environmentally Friendly Route for Artificial Photosynthesis

Directory of Open Access Journals (Sweden)

Ranjit K. Nath

2013-01-01

Full Text Available The addition of a photocatalyst to ordinary building materials such as concrete creates environmentally friendly materials by which air pollution or pollution of the surface can be diminished. The use of LiNbO3 photocatalyst in concrete material would be more beneficial since it can produce artificial photosynthesis in concrete. In these research photoassisted solid-gas phases reduction of carbon dioxide (artificial photosynthesis was performed using a photocatalyst, LiNbO3, coated on concrete surface under illumination of UV-visible or sunlight and showed that LiNbO3 achieved high conversion of CO2 into products despite the low levels of band-gap light available. The high reaction efficiency of LiNbO3 is explained by its strong remnant polarization (70 µC/cm2, allowing a longer lifetime of photoinduced carriers as well as an alternative reaction pathway. Due to the ease of usage and good photocatalytic efficiency, the research work done showed its potential application in pollution prevention.

On the c-Si surface passivation mechanism by the negative-charge-dielectric Al2O3

NARCIS (Netherlands)

Hoex, B.; Gielis, J.J.H.; Sanden, van de M.C.M.; Kessels, W.M.M.

2008-01-01

Al2 O3 is a versatile high- ¿ dielectric that has excellent surface passivation properties on crystalline Si (c-Si), which are of vital importance for devices such as light emitting diodes and high-efficiency solar cells. We demonstrate both experimentally and by simulations that the surface

Interactions of a La{sub O.9}Sr{sub O.1}Ga{sub O.8}Mg{sub O.2}O{sub 3-{delta}} electrolyte with Fe{sub 2}O{sub 3}, Co{sub 2}O{sub 3} and NiO anode materials

Energy Technology Data Exchange (ETDEWEB)

Zhang, X.; Ohara, S.; Okawa, H.; Maric, R.; Fukui, T. [Japan Fine Ceramics Center, 2-4-1 Mutsuo, Atsuta-ku, 456-8587 Nagoya (Japan)

2001-01-02

In this study, the interactions of a Sr- and Mg-doped lanthanum gallate (LSGM with composition La{sub O.9}Sr{sub O.1}Ga{sub O.8}Mg{sub O.2}O{sub 3-{delta}}) electrolyte with Fe{sub 2}O{sub 3}, Co{sub 2}O{sub 3} and NiO as the anode starting materials were investigated. It was found that the order of reactivity of the LSGM with the three oxides was Co{sub 2}O{sub 3}>NiO>Fe{sub 2}O{sub 3}, and La-containing oxides were detected in these binary powder mixtures after firing. The anode performance was greatly influenced by the interaction. The Fe{sub 2}O{sub 3}-LSGM anode, mixed with 40 vol.% LSGM powder and sintered at 1150C, exhibited the highest initial performance in comparison with NiO-LSGM and Co{sub 2}O{sub 3}-LSGM anodes. It seems that Fe{sub 2}O{sub 3} is a possible anode starting material for a LSGM-based solid oxide fuel cell.

Magnetic loading of TiO2/SiO2/Fe3O4 nanoparticles on electrode surface for photoelectrocatalytic degradation of diclofenac

International Nuclear Information System (INIS)

Hu, Xinyue; Yang, Juan; Zhang, Jingdong

2011-01-01

Highlights: ► Magnetic TSF nanoparticles are immobilized on electrode surface with aid of magnet. ► Magnetically attached TSF electrode shows high photoelectrochemical activity. ► Diclofenac is effectively degraded on TSF-loaded electrode by photoelectrocatalysis. ► Photoelectrocatalytic degradation of diclofenac is monitored with voltammetry. - Abstract: A novel magnetic nanomaterials-loaded electrode developed for photoelectrocatalytic (PEC) treatment of pollutants was described. Prior to electrode fabrication, magnetic TiO 2 /SiO 2 /Fe 3 O 4 (TSF) nanoparticles were synthesized and characterized by X-ray diffraction (XRD), transmission electron microscopy (TEM) and FT-IR measurements. The nanoparticles were dispersed in ethanol and then immobilized on a graphite electrode surface with aid of magnet to obtain a TSF-loaded electrode with high photoelectrochemical activity. The performance of the TSF-loaded electrode was tested by comparing the PEC degradation of methylene blue in the presence and absence of magnet. The magnetically attached TSF electrode showed higher PEC degradation efficiency with desirable stability. Such a TSF-loaded electrode was applied to PEC degradation of diclofenac. After 45 min PEC treatment, 95.3% of diclofenac was degraded on the magnetically attached TSF electrode.

Study on high temperature desulphurization (Part 1). Comparison of CaO, ZnO, and Fe sub 2 O sub 3 as absorbents at high temperatures

Energy Technology Data Exchange (ETDEWEB)

Yumura, Motoo; Furimsky, E. (National Chemical Lab. for Industry, Tsukuba, (Japan))

1989-06-29

CaO, ZnO, and Fe{sub 2}O{sub 3} were used as adsorbents for H{sub 2}S removal to compare the H{sub 2}S removal and decomposition capacities at high temperature, and their desulphurization characteritics and reaction mechanisms were clarified. Evaluation of H{sub 2}S removal capacity, with the break point used as criterion, showed that increasing the temperature from 600 to 800{sup 0}C increased the H{sub 2}S removal in the presence of CaO but decreased it in the presence of Fe{sub 2}O{sub 3}. For ZnO, the temperature change had little effect on its adsorption. The bulk adsorption capacity was the largest for Fe{sub 2}O{sub 3} followed by CaO and ZnO. When the results were normalized to a unit of surface area, the adsorption capacity for ZnO was the largest followed by Fe{sub 2}O{sub 3} and CaO. In the presence of CaO, adsorption and decomposition started in the early stages while the adsorption of H{sub 2}S was accompanied by its decomposition in the presence of ZnO or Fe{sub 2}O{sub 3}. H{sub 2}S and S are oxidized in the presence of Fe{sub 2}O{sub 3} to produce SO{sub 2}, but no such reaction occurs with CaO or ZnO because it is thermodynamically disadvantageous. 2 refs., 4 figs., 2 tabs.

The dynamics of ultraviolet-induced oxygen vacancy at the surface of insulating SrTiO_3(0 0 1)

International Nuclear Information System (INIS)

Suwanwong, S.; Eknapakul, T.; Rattanachai, Y.; Masingboon, C.; Rattanasuporn, S.; Phatthanakun, R.; Nakajima, H.; King, P.D.C.; Hodak, S.K.; Meevasana, W.

2015-01-01

Highlights: • The dynamics of UV-induced oxygen vacancy is studied from the change of surface resistance. • The formation of 2DEG at the insulating surface of SrTiO_3 is confirmed by ARPES. • The UV-induced change in resistance responds differently to oxygen/gas exposure. • The behavior of resistance recovery suggests an alternative method of low-pressure sensing. - Abstract: The effect of ultra-violet (UV) irradiation on the electronic structure and the surface resistance of an insulating SrTiO_3(0 0 1) crystal is studied in this work. Upon UV irradiation, we show that the two-dimensional electron gas (2DEG) emerges at the insulating SrTiO_3 surface and there is a pronounced change in the surface resistance. By combining the observations of the change in valance band and the resistance change under different environments of gas pressure and gas species, we find that UV-induced oxygen vacancies at the surface plays a major role in the resistance change. The dynamic of the resistance change at different oxygen pressures also suggests an alternative method of low-pressure sensing.

Effect of surface reactions on steel, Al{sub 2}O{sub 3} and Si{sub 3}N{sub 4} counterparts on their tribological performance with polytetrafluoroethylene filled composites

Energy Technology Data Exchange (ETDEWEB)

Shen, J.T.; Top, M. [Materials Innovation Institute M2i, Department of Applied Physics, Zernike Institute for Advanced Materials, University of Groningen, Nijenborgh 4, 9747 AG Groningen (Netherlands); Ivashenko, O.; Rudolf, P. [Department of Surfaces and Thin Films, Zernike Institute for Advanced Materials, University of Groningen, Nijenborgh 4, 9747 AG Groningen (Netherlands); Pei, Y.T., E-mail: y.pei@rug.nl [Materials Innovation Institute M2i, Department of Applied Physics, Zernike Institute for Advanced Materials, University of Groningen, Nijenborgh 4, 9747 AG Groningen (Netherlands); Department of Advanced Production Engineering, Engineering and Technology Institute Groningen, University of Groningen, Nijenborgh 4, 9747 AG Groningen (Netherlands); De Hosson, J.Th.M., E-mail: j.t.m.de.hosson@rug.nl [Materials Innovation Institute M2i, Department of Applied Physics, Zernike Institute for Advanced Materials, University of Groningen, Nijenborgh 4, 9747 AG Groningen (Netherlands)

2015-03-15

Highlights: • The influence of surface reactions with PTFE on the tribo-performance of different counterparts is revealed. • Experiments confirm that friction can be greatly reduced by two F-terminated surfaces sliding over each other. • Al−F and Fe−F chemical bonding form on the surface of alumina and steel counterpart balls during sliding against PTFE-containing composite. • No Si−F bonding formed on Si{sub 3}N{sub 4} ball under the same condition, leading to higher friction and wear. - Abstract: The influence of surface reactions on the tribo-performance of steel, Al{sub 2}O{sub 3} and Si{sub 3}N{sub 4} balls sliding against polytetrafluoroethylene/SiO{sub 2}/epoxy composites was investigated. Al{sub 2}O{sub 3} ball were found to exhibit the best tribo-performance, namely a low coefficient of friction and the lowest wear rates of both the composites and the counterpart ball, when sliding against the PTFE filled composites. The difference in the tribo-performance of the Al{sub 2}O{sub 3} ball and the Si{sub 3}N{sub 4} ball can neither be attributed to the different morphology of the worn composite surfaces nor to the amount of PTFE transferred onto the wear surfaces. Instead we found that the friction is greatly reduced in the case of the Al{sub 2}O{sub 3} ball because two fluoro-terminated surfaces are sliding over each other; in fact, the formation of Al−F bonding was confirmed by X-ray photoelectron spectroscopy.

High surface area monodispersed Fe3O4 nanoparticles alone and on physical exfoliated graphite for improved supercapacitors

Science.gov (United States)

Sarno, Maria; Ponticorvo, Eleonora; Cirillo, Claudia

2016-12-01

Highly conductive, unsophisticated and easy to be obtained physical exfoliated graphite (PHG) supporting well dispersed magnetite, Fe3O4/PHG nanocomposite, has been prepared by a one-step chemical strategy and physico-chemical characterized. The nanocomposite, favoured by the a-polar nanoparticles (NPs) capping, results in a self-assembled monolayer of monodispersed Fe3O4, covering perfectly the hydrophobic surfaces of PHG. The nanocomposite as an electrode material was fabricated into a supercapacitor and characterized by cyclic voltammetry (CV) and galvanostatic charge-discharge measurements. It shows, after a suitable annealing, significant electrochemical properties (capacitance value of 787 F/g at 0.5 A g-1 and a Fe3O4/PHG weight ratio of 0.31) and good cycling stability (retention 91% after 30,000 cycles). Highly monodispersed very fine Fe3O4 NPs, covered by organic chains, have been also synthesized. The high surface area Fe3O4 NPs, after washing to leave a low content of organic chains able to avoid aggregation without excessively affecting the electrical properties of the material, exhibit remarkable pseudocapacitive activities, including the highest specific capacitance over reported for Fe3O4 (300 F/g at 0.5 A g-1).

Electric controlling of surface metal-insulator transition in the doped BaTiO3 film

Directory of Open Access Journals (Sweden)

Wei Xun

2017-07-01

Full Text Available Based on first-principles calculations, the BaTiO3(BTO film with local La-doping is studied. For a selected concentration and position of doping, the surface metal-insulator transition occurs under the applied electric field, and the domain appears near the surface for both bipolar states. Furthermore, for the insulated surface state, i.e., the downward polarization state in the doped film, the gradient bandgap structure is achieved, which favors the absorption of solar energy. Our investigation can provide an alternative avenue in modification of surface property and surface screening effect in polar materials.

Solid phase extraction of magnetic carbon doped Fe3O4 nanoparticles.

Science.gov (United States)

Yang, Jing; Li, Jia-yuan; Qiao, Jun-qin; Lian, Hong-zhen; Chen, Hong-yuan

2014-01-17

Carbon decorated Fe3O4 nanoparticles (Fe3O4/C) are promising magnetic solid-phase extraction (MSPE) sorbents in environmental and biological analysis. Fe3O4/C based MSPE method shows advantages of easy operation, rapidness, high sensitivity, and environmental friendliness. In this paper, the MSPE mechanism of Fe3O4/C nanoparticles has been comprehensively investigated, for the first time, through the following three efforts: (1) the comparison of extraction efficiency for polycyclic aromatic hydrocarbons (PAHs) between the Fe3O4/C sorbents and activated carbon; (2) the chromatographic retention behaviors of hydrophobic and hydrophilic compounds on Fe3O4/C nanoparticles as stationary phase; (3) related MSPE experiments for several typical compounds such as pyrene, naphthalene, benzene, phenol, resorcinol, anisole and thioanisole. It can be concluded that there are hybrid hydrophobic interaction and hydrogen bonding interaction or dipole-dipole attraction between Fe3O4/C sorbents and analytes. It is the existence of carbon and oxygen-containing functional groups coated on the surface of Fe3O4/C nanoparticles that is responsible for the effective extraction process. Copyright © 2013 Elsevier B.V. All rights reserved.

MAPLE Fabricated Fe3O4@Cinnamomum verum Antimicrobial Surfaces for Improved Gastrostomy Tubes

Directory of Open Access Journals (Sweden)

Alina Georgiana Anghel

2014-06-01

Full Text Available Cinnamomum verum-functionalized Fe3O4 nanoparticles of 9.4 nm in size were laser transferred by matrix assisted pulsed laser evaporation (MAPLE technique onto gastrostomy tubes (G-tubes for antibacterial activity evaluation toward Gram positive and Gram negative microbial colonization. X-ray diffraction analysis of the nanoparticle powder showed a polycrystalline magnetite structure, whereas infrared mapping confirmed the integrity of C. verum (CV functional groups after the laser transfer. The specific topography of the deposited films involved a uniform thin coating together with several aggregates of bio-functionalized magnetite particles covering the G-tubes. Cytotoxicity assays showed an increase of the G-tube surface biocompatibility after Fe3O4@CV treatment, allowing a normal development of endothelial cells up to five days of incubation. Microbiological assays on nanoparticle-modified G-tube surfaces have proved an improvement of anti-adherent properties, significantly reducing both Gram negative and Gram positive bacteria colonization.

Shape-dependent Surface Energetics of Nanocrystalline TiO2

International Nuclear Information System (INIS)

Park, T.J.; Wong, S.; Levchenko, A.A.; Zhou, H.; Navrotsky, A.

2010-01-01

We report the direct determination of surface enthalpies for nanophase TiO 2 anatase with different morphologies derived from drop solution calorimetry in a molten sodium molybdate (3Na 2 Ol·4MoO 3 ) solvent at 702 C. The energetics of surface hydration has been measured using a Calvet microcalorimeter coupled with a gas dosing system. The surface enthalpies of hydrated surfaces for anatase TiO 2 nanoparticles, nanowires and sea-urchin-like assemblies are 0.51 ± 0.05, 1.07 ± 0.28, and 1.29 ± 0.16 J m -2 , respectively, whereas those of anhydrous surfaces are 0.74 ± 0.04, 1.24 ± 0.28, and 1.41 ± 0.16 J m -2 , respectively. The trend in TiO 2 , which shows higher surface enthalpies for more complex nanostructures, is consistent with that reported in ZnO. The shape-dependent surface enthalpy at the nanoscale level is discussed in terms of exposed surface structures. The enthalpies of hydration appear to be similar for all morphologies.

Shape-dependent Surface Energetics of Nanocrystalline TiO2

Energy Technology Data Exchange (ETDEWEB)

Park, T.J.; Wong, S.; Levchenko, A.A.; Zhou, H.; Navrotsky, A.

2010-10-21

We report the direct determination of surface enthalpies for nanophase TiO{sub 2} anatase with different morphologies derived from drop solution calorimetry in a molten sodium molybdate (3Na{sub 2}Ol{center_dot}4MoO{sub 3}) solvent at 702 C. The energetics of surface hydration has been measured using a Calvet microcalorimeter coupled with a gas dosing system. The surface enthalpies of hydrated surfaces for anatase TiO{sub 2} nanoparticles, nanowires and sea-urchin-like assemblies are 0.51 {+-} 0.05, 1.07 {+-} 0.28, and 1.29 {+-} 0.16 J m{sup -2}, respectively, whereas those of anhydrous surfaces are 0.74 {+-} 0.04, 1.24 {+-} 0.28, and 1.41 {+-} 0.16 J m{sup -2}, respectively. The trend in TiO{sub 2}, which shows higher surface enthalpies for more complex nanostructures, is consistent with that reported in ZnO. The shape-dependent surface enthalpy at the nanoscale level is discussed in terms of exposed surface structures. The enthalpies of hydration appear to be similar for all morphologies.

Dynamics of optical degradation on LiB{sub 3}O{sub 5}-crystal surfaces during SFG

Energy Technology Data Exchange (ETDEWEB)

Moeller, Stefan; Andresen, Aenne; Imlau, Mirco [Department of Physics, University of Osnabrueck (Germany)

2008-07-01

We have investigated the phenomenon of optical degradation of LiB{sub 3}O{sub 5} single crystal surfaces during sum-frequency generation (SFG) of UV-light ({lambda}=355 nm) by a focused Q-switched Nd:YAG laser (f=20 kHz, {tau}{sub 1064}=10 ns, anti P{sub 1064}=1.5 W). The investigations were performed on timescales >100 h and UV-intensities below the light induced damage threshold of the crystals. The degradations were studied with optical and analytical methods. As a result we found a steady deposition of foreign material on the output crystal surface in the illuminated area. Here, XPS uncovered several foreign elements as Na,S,Si,Ca, C beside B and O depending on the composition of the ambient atmosphere during SFG. The temporal development of the degradation could be observed by measuring the beam profile behind the crystal. The beam divergence increased as a function of the deposition height, which led to a complex intensity profile in the far-field. Further illuminating lead to a catastrophic break-down of the surface and the beam profile. This is due to thermal damage originating from the UV-absorption of the deposited material. Three models for the deposition process are discussed: a) diffusion out of the LiB{sub 3}O{sub 5}-subsurface, b) deposition of atoms of the ambient atmosphere, c) chemical reactions of LiB{sub 3}O{sub 5}, water, and boric acid.

Millimeter wave surface resistance of grain-aligned Y1Ba2Cu3O(x) bulk material

International Nuclear Information System (INIS)

Wosik, J.; Kranenburg, R.A.; Wolfe, J.C.; Selvamanickam, V.; Salama, K.

1990-04-01

Measurements are reported of the millimeter-wave surface resistance of grain-aligned YBa2Cu3O(x) bulk material grown by a liquid-phase process. The measurements were performed by replacing the endplate of a TE(011) cylindrical copper cavity with the superconducting sample. Surface resistance was measured for samples with surfaces oriented perpendicular and parallel to the c-axis of the grains. For the parallel configuration, the surface resistance at 77 K and 80 GHz is given. For a very well-aligned sample with a very low density of Y2BaCuO(y) precipitates, measured in the perpendicular configuration, the transition width (10-90 percent) is about 2 K and the surface resistance is derived at 88 K. The effect of microstructure on surface resistance is discussed. 19 refs

Electronic characterization of LaAlO{sub 3}-SrTiO{sub 3} interfaces by scanning tunneling spectroscopy; Elektronische Charakterisierung von LaAlO{sub 3}-SrTiO{sub 3}-Grenzflaechen mittels Rastertunnelspektroskopie

Energy Technology Data Exchange (ETDEWEB)

Breitschaft, Martin

2010-10-22

When LaAlO{sub 3} is epitaxially grown on TiO{sub 2}-terminated SrTiO{sub 3}, an electrically conducting interface is generated. In this respect, the physical properties of the interface differ substantially from those of both LaAlO{sub 3} and SrTiO{sub 3}, which are electrically insulating in bulk form. This dissertation looks into the question of the microscopic structure of the conducting two-dimensional interface electron system. Comparing the electronic density of states of LaAlO{sub 3}-SrTiO{sub 3} interfaces measured by scanning tunneling spectroscopy with results of density functional theory, the interface electron system is found to be substantially coined by the hosting transition metal lattices. The comparison yields a detailed picture of the microscopic structure of the interface electron system. (orig.)