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Chemically activating MoS2 via spontaneous atomic palladium interfacial doping towards efficient hydrogen evolution 期刊论文
NATURE COMMUNICATIONS, 2018, 卷号: 9, 页码: -
Authors:  Luo, ZY;  Ouyang, YX;  Zhang, H;  Xiao, ML;  Ge, JJ;  Jiang, Z;  Wang, JL;  Tang, DM;  Cao, XZ;  Liu, CP;  Xing, W
View  |  Adobe PDF(1313Kb)  |  Favorite  |  View/Download:67/15  |  Submit date:2018/09/06
Initio Molecular-dynamics  Generalized Gradient Approximation  Active Edge Sites  Molybdenum-disulfide  Sulfur Vacancies  Liquid-metals  Nanosheets  Monolayer  Catalyst  Phase  
Reconstruction of Supported Metal Nanoparticles in Reaction Conditions 期刊论文
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2018, 卷号: 57, 期号: 22, 页码: 6464-6469
Authors:  Duan, MY;  Yu, J;  Meng, J;  Zhu, BE;  Wang, Y;  Gao, Y
View  |  Adobe PDF(3013Kb)  |  Favorite  |  View/Download:0/0  |  Submit date:2019/11/08
GENERALIZED GRADIENT APPROXIMATION  CO OXIDATION  IN-SITU  METHANOL SYNTHESIS  ELECTRONIC-PROPERTIES  ATMOSPHERIC-PRESSURE  COPPER NANOCRYSTALS  CATALYTIC-ACTIVITY  SHAPE EVOLUTION  GOLD CLUSTERS  
Ti12Xe: A twelve-coordinated Xe-containing molecule 期刊论文
PHYSICS LETTERS A, 2017, 卷号: 381, 期号: 29, 页码: 2363-2366
Authors:  Miao, JJ;  Xu, WW;  Zhu, BE;  Gao, Y
View  |  Adobe PDF(579Kb)  |  Favorite  |  View/Download:48/12  |  Submit date:2018/08/30
Highest Coordination-number  Generalized Gradient Approximation  Transition-elements  Xenon  Pseudopotentials  Chemistry  Noble  Gas  Exchange  Thermochemistry  
First-principles study of fission product stability and clustering in ThO2 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2017, 卷号: 137, 期号: -, 页码: 186-194
Authors:  Shao, K;  Han, H;  Zhang, W;  Wang, H;  Wang, CY;  Guo, YL;  Ren, CL;  Huai, P
View  |  Adobe PDF(2699Kb)  |  Favorite  |  View/Download:52/13  |  Submit date:2018/08/30
Generalized Gradient Approximation  Initio Molecular-dynamics  Total-energy Calculations  Wave Basis-set  Ab-initio  Uranium-dioxide  Oxide Fuels  Uo2  Diffusion  Metals  
First-principles study of noble gas stability in ThO2 期刊论文
JOURNAL OF NUCLEAR MATERIALS, 2017, 卷号: 490, 期号: -, 页码: 181-187
Authors:  Shao, K;  Han, H;  Zhang, W;  Wang, H;  Wang, CY;  Guo, YL;  Ren, CL;  Huai, P
View  |  Adobe PDF(1637Kb)  |  Favorite  |  View/Download:72/26  |  Submit date:2018/08/30
Generalized Gradient Approximation  Initio Molecular-dynamics  Total-energy Calculations  Wave Basis-set  Fission-products  Inert Matrix  Uo2  Behavior  Uranium  Helium  
First-principles study of helium clustering at initial stage in ThO2 期刊论文
CHINESE PHYSICS B, 2017, 卷号: 26, 期号: 9, 页码: -
Authors:  Shao, K;  Han, H;  Zhang, W;  Wang, CY;  Guo, YL;  Ren, CL;  Huai, P
View  |  Adobe PDF(1735Kb)  |  Favorite  |  View/Download:33/8  |  Submit date:2018/08/30
Generalized Gradient Approximation  Augmented-wave Method  Uranium-dioxide  Diffusion  Uo2  Behavior  Oxides  Stability  Energies  Crystals  
Bond-bending isomerism of Au2I3-: competition between covalent bonding and aurophilicity 期刊论文
CHEMICAL SCIENCE, 2016, 卷号: 7, 期号: 1, 页码: 475—481
Authors:  Li, WL;  Liu, HT;  Jian, T;  Lopez, GV;  Piazza, ZA;  Huang, DL;  Chen, TT;  Su, J;  Yang, P;  Chen, X;  Wang, LS;  Li, J;  Wang, LS (reprint author), Brown Univ, Dept Chem, Providence, RI 02912 USA.
View  |  Adobe PDF(490Kb)  |  Favorite  |  View/Download:72/8  |  Submit date:2016/09/12
Transition-metal-complexes  Generalized-gradient-approximation  Stretch Isomerism  Photoelectron-spectroscopy  Theoretical Chemistry  Basis-sets  Gold  Molecules  Clusters  Attraction  
Surface Structural Reconstruction for Optical Response in Iodine-Modified TiO2 Photocatalyst System 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY C, 2014, 卷号: 118, 期号: 25, 页码: 13726—13732
Authors:  Zhang, LJ;  Zhou, J;  Li, J;  Liu, G;  Lin, X;  Mao, BH;  Liu, RD;  Zhang, S;  Wang, JQ;  zhangshuo@sinap.ac.cn;  wangjianqiang@sinap.ac.cn
Adobe PDF(4565Kb)  |  Favorite  |  View/Download:130/40  |  Submit date:2015/03/13
Visible-light Photocatalysis  Generalized Gradient Approximation  Total-energy Calculations  Wave Basis-set  Doped Tio2  Titanium-dioxide  Absorption  Anatase  Oxide  Nanoparticles