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| Photocatalytic performance of TiO2 nanocrystals with/without oxygen defects 期刊论文
CHINESE JOURNAL OF CATALYSIS, 2018, 卷号: 39, 期号: 4, 页码: 867-875
作者: Qi Kezhen; Liu Shuyuan; Qiu Meng
  收藏 | 浏览/下载：138/0 | 提交时间：2021/02/02
AUGMENTED-WAVE METHOD VISIBLE-LIGHT CO2 REDUCTION ANATASE TIO2 001 FACETS NANOSHEETS PHASE WATER ZNO PHOTOLUMINESCENCE TiO2 Defect Optical property Photocatalytic activity Density functional theory calculation |
| Computational materials discovery: the case of the W-B system 期刊论文
Acta Crystallographica Section C-Crystal Structure Communications, 2014, 卷号: 70, 页码: 85-U50
作者: X. Y. Cheng; X. Q. Chen; D. Z. Li; Y. Y. Li
收藏 | 浏览/下载：176/0 | 提交时间：2014/04/18
Computational Materials Discovery Crystal Structure Tungsten Borides Phase Stabilities Mechanical Properties Density Functional Theory Variable-compositional Evolutionary Search Crystal-structure Prediction Initio Molecular-dynamics Total-energy Calculations Transition-metal Borides Augmented-wave Method Tungsten Tetraboride Mechanical-properties Superhard Materials Solid-solutions Single-crystal |
| The first principles studies on the reaction pathway of the oxidative dehydrogenation of ethane on the undoped and doped carbon catalyst 期刊论文
Journal of Materials Chemistry A, 2014, 卷号: 2, 期号: 15, 页码: 5287-5294
作者: S. J. Mao; B. Li; D. S. Su
收藏 | 浏览/下载：113/0 | 提交时间：2014/07/03
Density-functional Theory Vanadium-oxide Catalysts Total-energy Calculations Augmented-wave Method Selective Oxidation Basis-set N-butane Nanotubes Propane Surface |
| Theoretical Studies on Ethylene Selectivity in the Oxidative Dehydrogenation Reaction on Undoped and Doped Nanostructured Carbon Catalysts 期刊论文
Chemistry-an Asian Journal, 2013, 卷号: 8, 期号: 11, 页码: 2605-2608
作者: B. Li; D. S. Su
收藏 | 浏览/下载：104/0 | 提交时间：2013/12/24
Density Functional Calculations Doping Ethylene Nanostructures Oxidative Dehydrogenation Total-energy Calculations Augmented-wave Method Basis-set Nitrogen Performance Nanotubes Propane Graphene Oxide |
| Equilibrium geometries, stabilities, and electronic properties of the cationic AunBe+ (n=1-8) clusters: comparison with pure gold clusters 期刊论文
Journal of Molecular Modeling, 2012, 卷号: 18, 期号: 8, 页码: 3553-3562
作者: P. Shao; X. Y. Kuang; Y. R. Zhao; Y. F. Li; S. J. Wang
收藏 | 浏览/下载：112/0 | 提交时间：2013/02/05
Aunbe++ Cluster Density Functional Method Geometrical Configuration Ground-state Beryllium Dimer Co Oxidation Transition Chemistry Polarizabilities Au-n(+) Atoms Be-2 Cs |
| Effect of alloying element on dislocation cross-slip in gamma '-Ni3Al: a first-principles study 期刊论文
Philosophical Magazine, 2012, 卷号: 92, 期号: 32, 页码: 4028-4039
作者: X. X. Yu; C. Y. Wang
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Density Functional Theory Dislocation Mobility Electronic Structure Plastic Flow Properties Anomalous Yield Behavior Augmented-wave Method Atomistic Simulations Fault Energies Ni3al Alloys Nickel Superalloys Ternary |
| Oxygen Bridges between NiO Nanosheets and Graphene for Improvement of Lithium Storage 期刊论文
Acs Nano, 2012, 卷号: 6, 期号: 4, 页码: 3214-3223
作者: G. M. Zhou; D. W. Wang; L. C. Yin; N. Li; F. Li; H. M. Cheng
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Graphene Nio Nanosheets Oxygen Bridge Oxygen Functional Groups Density Functional Theory Lithium Ion Batteries Li-ion Batteries Negative-electrode Materials Augmented-wave Method Minimum Energy Paths Elastic Band Method Anode Material Nanostructured Materials Reversible Capacity Cyclic Performance Saddle-points |
| Ab initio calculation of the geometries, stabilities, and electronic properties for the bimetallic Be2Au (n) (n=1-9) clusters: comparison with pure gold clusters 期刊论文
Journal of Molecular Modeling, 2012, 卷号: 18, 期号: 1, 页码: 275-283
作者: Y. R. Zhao; X. Y. Kuang; B. B. Zheng; S. J. Wang; Y. F. Li
收藏 | 浏览/下载：103/0 | 提交时间：2013/02/05
Be-au Cluster Geometric Configuration Density Functional Method Photoelectron-spectroscopy Exchange-energy Au Anions Ag Cu Approximation Potentials Transition Molecules |
| Surface properties of 3d transition metals 期刊论文
Philosophical Magazine, 2011, 卷号: 91, 期号: 27, 页码: 3627-3640
作者: M. P. J. Punkkinen; Q. M. Hu; S. K. Kwon; B. Johansson; J. Kollar; L. Vitos
Adobe PDF(274Kb) | 收藏 | 浏览/下载：136/0 | 提交时间：2012/04/13
Surface Relaxation Surface Energy Surface Stress Magnetic Transition Metals Density Functional Theory Full Charge-density Initio Molecular-dynamics Total-energy Calculations Augmented-wave Method Ab-initio Electronic-structure Atomic Volume Work Function Basis-set Relaxation |
| First Principles Calculations of the Electronic Structure of ZrN Allotropes 期刊论文
Journal of the Physical Society of Japan, 2011, 卷号: 80, 期号: 11
作者: L. C. Yin; R. Saito
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Zrn Monolayer Density Functional Theory Van Hove Singularity Superconductivity Brillouin-zone Integrations Walled Carbon Nanotubes Augmented-wave Method Charge-density Optical-properties Hafnium Nitride Superconductivity Decomposition Temperature Zirconium |
