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Carboxylic Acid Group-Induced Oxygen Vacancy Migration on an Anatase (101) Surface 期刊论文
LANGMUIR, 2018, 卷号: 34, 期号: 1, 页码: 546-552
Authors:  Li, YD;  Gao, Y
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Sensitized Solar-cells  Total-energy Calculations  Augmented-wave Method  Tio2 Surface  Formic-acid  Basis-set  Efficiency  Density  Adsorption  Defects  
A general synthetic approach for hexagonal phase tungsten nitride composites and their application in the hydrogen evolution reaction 期刊论文
JOURNAL OF MATERIALS CHEMISTRY A, 2018, 卷号: 6, 期号: 23, 页码: 10967-10975
Authors:  Jin, HY;  Zhang, H;  Chen, JY;  Mao, SJ;  Jiang, Z;  Wang, Y
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Total-energy Calculations  Augmented-wave Method  Oxygen Evolution  In-situ  High-performance  Highly Efficient  Basis-set  Water  Electrocatalysts  Nanosheets  
Improved thermoelectric performance of solid solution Cu4Sn7.5S16 through isoelectronic substitution of Se for S 期刊论文
SCIENTIFIC REPORTS, 2018, 卷号: 8, 页码: -
Authors:  Cui, JL;  He, TT;  Han, ZK;  Liu, XL;  Du, ZL
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Total-energy Calculations  Wave Basis-set  Thermal-conductivity  Crystal-structure  Efficiency  Cu2sns3  Defects  
The synergic effects at the molecular level in CoS2 for selective hydrogenation of nitroarenes 期刊论文
GREEN CHEMISTRY, 2018, 卷号: 20, 期号: 3, 页码: 671-679
Authors:  Wei, ZZ;  Mao, SJ;  Sun, FF;  Wang, J;  Mei, BB;  Chen, YQ;  Li, HR;  Wang, Y
View  |  Adobe PDF(2284Kb)  |  Favorite  |  View/Download:76/13  |  Submit date:2018/09/06
Total-energy Calculations  Aromatic Nitro-compounds  One-pot Synthesis  Wave Basis-set  Chemoselective Hydrogenation  Functionalized Nitroarenes  Gold Catalysts  Substituted Nitroaromatics  Nanocomposite Catalyst  Reduction Reactions  
Three-component fermions with surface Fermi arcs in tungsten carbide 期刊论文
NATURE PHYSICS, 2018, 卷号: 14, 期号: 4, 页码: 349-+
Authors:  Ma, JZ;  He, JB;  Xu, YF;  Lv, BQ;  Chen, D;  Zhu, WL;  Zhang, S;  Kong, LY;  Gao, X;  Rong, LY;  Huang, YB;  Richard, P;  Xi, CY;  Choi, ES;  Shao, Y;  Wang, YL;  Gao, HJ;  Dai, X;  Fang, C;  Weng, HM;  Chen, GF;  Qian, T;  Ding, H
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Total-energy Calculations  Wave Basis-set  Dirac Semimetals  Weyl  States  Taas  
Intrinsic composition and electronic effects of multicomponent platinum nanocatalysts with high activity and selectivity for ethanol oxidation reaction 期刊论文
JOURNAL OF MATERIALS CHEMISTRY A, 2018, 卷号: 6, 期号: 24, 页码: 11270-11280
Authors:  Dai, LX;  Wang, XY;  Yang, SS;  Zhang, T;  Ren, PJ;  Ye, JY;  Nan, B;  Wen, XD;  Zhou, ZY;  Si, R;  Yan, CH;  Zhang, YW
View  |  Adobe PDF(1465Kb)  |  Favorite  |  View/Download:21/5  |  Submit date:2019/12/17
DENSITY-FUNCTIONAL THEORY  TOTAL-ENERGY CALCULATIONS  WAVE BASIS-SET  FUEL-CELLS  TRANSITION-METALS  PLANE-WAVE  OXIDIZING ETHANOL  OXYGEN REDUCTION  C-C  ELECTROCATALYSTS  
Improvement of thermoelectric performance of copper-deficient compounds Cu-2.5+delta In4.5Te8 (delta=0-0.15) due to a degenerate impurity band and ultralow lattice thermal conductivity 期刊论文
RSC ADVANCES, 2018, 卷号: 8, 期号: 48, 页码: 27163-27170
Authors:  Ren, T;  Ying, PZ;  Cai, GM;  Li, XY;  Han, ZK;  Min, L;  Cui, JL
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TOTAL-ENERGY CALCULATIONS  WAVE BASIS-SET  SEMICONDUCTORS  VACANCY  CUINTE2  ENHANCEMENT  SCATTERING  EFFICIENCY  ALLOYS  
First-principles study on structural, mechanical and electronic properties of thorium dichalcogenides under high pressure 期刊论文
JOURNAL OF NUCLEAR MATERIALS, 2018, 卷号: 508, 期号: -, 页码: 147-153
Authors:  Guo, YL;  Chen, JC;  Wang, CY;  Jiao, ZY;  Ke, XZ;  Huai, P
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TOTAL-ENERGY CALCULATIONS  AUGMENTED-WAVE METHOD  AB-INITIO  BASIS-SET  STABILITY  PHASE  TRANSITION  PARAMETERS  CARBIDE  STATE  
Directed self-assembly pathways of three-dimensional Pt/Pd nanocrystal superlattice electrocatalysts for enhanced methanol oxidation reaction 期刊论文
JOURNAL OF MATERIALS CHEMISTRY A, 2018, 卷号: 6, 期号: 26, 页码: 12759-12767
Authors:  Xu, GR;  Si, R;  Liu, JY;  Zhang, LY;  Gong, X;  Gao, R;  Liu, BC;  Zhang, J
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TOTAL-ENERGY CALCULATIONS  AUGMENTED-WAVE METHOD  ONE-POT SYNTHESIS  BIMETALLIC NANODENDRITES  METAL NANOCRYSTALS  OXYGEN REDUCTION  GREEN SYNTHESIS  BASIS-SET  ELECTROOXIDATION  NANOPARTICLES  
Significantly improved thermal stability and thermoelectric performance of Cu-deficient Cu4-d Ga4Te8 (delta=1.12) chalcogenides through addition of Sb 期刊论文
JOURNAL OF MATERIALS CHEMISTRY A, 2018, 卷号: 6, 期号: 26, 页码: 12672-12681
Authors:  Cui, JL;  Zhu, JH;  Han, ZK;  Luo, Y
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TOTAL-ENERGY CALCULATIONS  WAVE BASIS-SET  CHALCOPYRITE CUGATE2  BULK THERMOELECTRICS  CRYSTAL-STRUCTURE  SOLID-SOLUTIONS  PHASE-DIAGRAM  THIN-FILMS  CONDUCTIVITY  BAND