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二氧化铈表面物理化学性质的第一性原理研究 学位论文
: 中国科学院大学(中国科学院上海应用物理研究所), 2018
Authors:  韩仲康
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二氧化铈表面氧缺陷  4f电子  扩散过程  金原子催化  第一性原理分子动力学  
Role of ReOx Species in Ni-Re/Al2O3 Catalyst for Amination of Monoethanolamine 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY C, 2018, 卷号: 122, 期号: 40, 页码: 23011-23025
Authors:  Ma, L;  Sun, KJ;  Luo, M;  Yan, L;  Jiang, Z;  Lu, AH;  Ding, YJ
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AUGMENTED-WAVE METHOD  SUPERCRITICAL AMMONIA  REDUCTIVE AMINATION  BORROWING HYDROGEN  PRIMARY AMINES  N-ALKYLATION  RE/GAMMA-AL2O3 CATALYST  ALIPHATIC-ALCOHOLS  NI/AL2O3 CATALYSTS  RAMAN-SPECTROSCOPY  
Theoretical study of fluorine-induced surface segregation of Cr in non-passivated Ni-based alloys 期刊论文
JOURNAL OF APPLIED PHYSICS, 2018, 卷号: 124, 期号: 13, 页码: -
Authors:  Yin, YR;  Ren, CL;  Han, H;  So, KP;  Ye, XX;  Zhang, X;  Huai, P;  Zhu, ZY
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FLINAK SALT ENVIRONMENTS  AUGMENTED-WAVE METHOD  CORROSION  ENERGY  ADSORPTION  OXIDATION  MOISTURE  BEHAVIOR  METALS  SYSTEM  
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  
Ti1-xSnxO2 nanofilms: Layer-by-layer deposition with extended Sn solubility and characterization 期刊论文
APPLIED SURFACE SCIENCE, 2018, 卷号: 428, 页码: 710-717
Authors:  Yong, ZH;  Linghu, JJ;  Xi, SB;  Tan, HR;  Shen, L;  Yang, P;  Hui, HK;  Cao, JQ;  Leek, ML;  Yin, XM;  Feng, YP;  Pan, JS
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Improved Photocatalytic Activity  Lithium-ion Batteries  Tio2 Thin-films  Performance  Absorption  Nanoparticles  Spectroscopy  Uv  
高温陶瓷材料热输运和微观结构的理论研究 学位论文
: 中国科学院大学(中国科学院上海应用物理研究所), 2018
Authors:  王皓
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碳化硅  氮化硼  分子动力学  第一性原理  热导率  
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  
Unraveling the oxygen vacancy structures at the reduced CeO2(111) surface 期刊论文
PHYSICAL REVIEW MATERIALS, 2018, 卷号: 2, 期号: 3, 页码: -
Authors:  Han, ZK;  Yang, YZ;  Zhu, BE;  Ganduglia-Pirovano, MV;  Gao, Y
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Scanning-tunneling-microscopy  Gas Shift Reaction  Co Oxidation  Electronic-structure  Defect Structure  Ceria  Catalysts  Water  Nanoparticles  Gold  
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
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Total-energy Calculations  Aromatic Nitro-compounds  One-pot Synthesis  Wave Basis-set  Chemoselective Hydrogenation  Functionalized Nitroarenes  Gold Catalysts  Substituted Nitroaromatics  Nanocomposite Catalyst  Reduction Reactions