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A systematic theoretical study on FeOx-supported single-atom catalysts: M-1/FeOx for CO oxidation 期刊论文
NANO RESEARCH, 2018, 卷号: 11, 期号: 3, 页码: 1599-1611
Authors:  Liang, Jinxia;  Yu, Qi;  Yang, Xiaofeng;  Zhang, Tao;  Li, Jun
Favorite  |  View/Download：5/0  |  Submit date：2019/06/20
Single-atom Catalyst  M-1/feox  Density Functional Theory  Heterogeneous Catalysis  
Polysulfide Stabilization: A Pivotal Strategy to Achieve High Energy Density Li-S Batteries with Long Cycle Life 期刊论文
ADVANCED FUNCTIONAL MATERIALS, 2018, 卷号: 28, 期号: 8
Authors:  Chen, Yuqing;  Zhang, Hongzhang;  Xu, Wenbin;  Yang, Xiaofei;  Yu, Ying;  Li, Xianfeng;  Zhang, Huamin
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Complexing Agent  High Energy Density  Hsab Theory  Li-s Battery  Polysulfide Stabilization  
An Amino-Functionalized Metal-Organic Framework, Based on a Rare Ba-12(COO)(18)(NO3)(2) Cluster, for Efficient C-3/C-2/C-1 Separation and Preferential Catalytic Performance 期刊论文
CHEMISTRY-A EUROPEAN JOURNAL, 2018, 卷号: 24, 期号: 9, 页码: 2137-2143
Authors:  Fan, Weidong;  Wang, Yutong;  Zhang, Qian;  Kirchon, Angelo;  Xiao, Zhenyu;  Zhang, Liangliang;  Dai, Fangna;  Wang, Rongming;  Sun, Daofeng
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Gas Storage  Ideal Solution Adsorbed Theory (Iast)  Light Hydrocarbons  Metal-organic Frameworks  Selectivity Separation  
Pd-Containing Nanostructures for Electrochemical CO2 Reduction Reaction 期刊论文
ACS CATALYSIS, 2018, 卷号: 8, 期号: 2, 页码: 1510-1519
Authors:  Gao, Dunfeng;  Zhou, Hu;  Cai, Fan;  Wang, Jianguo;  Wang, Guoxiong;  Bao, Xinhe
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Electrochemical Co2 Reduction Reaction  Pd-containing Nanostructures  Active Site  Active Phase Transformation  Bimetallic Catalysts  Electrochemical Promotion Of Catalysis  Coupled Thermo- And Electrocatalysis  Density Functional Theory Calculations  
Accurate potential energy surfaces for hydrogen abstraction reactions: A benchmark study on the XYG3 doubly hybrid density functional 期刊论文
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2017, 卷号: 38, 期号: 27, 页码: 2326-2334
Authors:  Chen, Jun;  Su, Neil Qiang;  Xu, Xin;  Zhang, Dong H.
Favorite  |  View/Download：24/0  |  Submit date：2017/12/19
Xyg3  Doubly Hybrid  Density Functional Theory  Potential Energy Surface  Quantum Dynamics  Rate Coefficients  
Accurate potential energy surfaces for hydrogen abstraction reactions: A benchmark study on the XYG3 doubly hybrid density functional 期刊论文
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2017, 卷号: 38, 期号: 27, 页码: 2326-2334
Authors:  Chen, Jun;  Su, Neil Qiang;  Xu, Xin;  Zhang, Dong H.
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Xyg3  Doubly Hybrid  Density Functional Theory  Potential Energy Surface  Quantum Dynamics  Rate Coefficients  
Self-Assembled Heterostructures: Selective Growth of Metallic Nanoparticles on V-2-VI3 Nanoplates 期刊论文
ADVANCED MATERIALS, 2017, 卷号: 29, 期号: 38
Authors:  Dun, Chaochao;  Hewitt, Corey A.;  Li, Qi;  Guo, Yang;  Jiang, Qike;  Xu, Junwei;  Marcus, Gabriel;  Schall, Drew C.;  Carroll, David L.
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2d Chalcogenide Nanoplates  Density Functional Theory  Flexible Thermoelectrics  Laterally Self-assembly  Metal-semiconductor Heterostructures  
Self-Assembled Heterostructures: Selective Growth of Metallic Nanoparticles on V-2-VI3 Nanoplates 期刊论文
ADVANCED MATERIALS, 2017, 卷号: 29, 期号: 38
Authors:  Dun, Chaochao;  Hewitt, Corey A.;  Li, Qi;  Guo, Yang;  Jiang, Qike;  Xu, Junwei;  Marcus, Gabriel;  Schall, Drew C.;  Carroll, David L.
Favorite  |  View/Download：48/0  |  Submit date：2017/12/20
2d Chalcogenide Nanoplates  Density Functional Theory  Flexible Thermoelectrics  Laterally Self-assembly  Metal-semiconductor Heterostructures  
Influence of nickel(II) oxide surface magnetism on molecule adsorption: A first-principles study 期刊论文
CHINESE JOURNAL OF CATALYSIS, 2017, 卷号: 38, 期号: 10, 页码: 1736-1748
Authors:  Huang, Chuan-Qi;  Li, Wei-Xue
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Magnetism  Surface Orientation  Molecule Adsorption  First-principles Theory  Electronic Structure  
Influence of nickel(II) oxide surface magnetism on molecule adsorption: A first-principles study 期刊论文
CHINESE JOURNAL OF CATALYSIS, 2017, 卷号: 38, 期号: 10, 页码: 1736-1748
Authors:  Huang, Chuan-Qi;  Li, Wei-Xue
Favorite  |  View/Download：45/0  |  Submit date：2017/12/19
Magnetism  Surface Orientation  Molecule Adsorption  First-principles Theory  Electronic Structure