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Single Ru Sites-Embedded Rutile TiO2 Catalyst for Non-Oxidative Direct Conversion of Methane: A First-Principles Study 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY C, 2019, 卷号: 123, 期号: 23, 页码: 14391-14397
Authors:  Ma, Xiufang;  Sun, Keju;  Liu, Jin-Xun;  Li, Wei-Xue;  Cai, Xingmin;  Su, Hai-Yan
Favorite  |  View/Download:0/0  |  Submit date:2019/12/02
Influence of Cobalt Crystal Structures on Activation of Nitrogen Molecule: A First-Principles Study 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY C, 2019, 卷号: 123, 期号: 17, 页码: 10956-10966
Authors:  Zhang, Bing-Yan;  Chen, Pei-Pei;  Liu, Jin-Xun;  Su, Hai-Yan;  Li, Wei-Xue
Favorite  |  View/Download:3/0  |  Submit date:2019/06/20
Interplay Between Site Activity and Density of BCC Iron for Ammonia Synthesis Based on First-Principles Theory 期刊论文
CHEMCATCHEM, 2019, 卷号: 11, 期号: 7, 页码: 1928-1934
Authors:  Zhang, Bing-Yan;  Su, Hai-Yan;  Liu, Jin-Xun;  Li, Wei-Xue
Favorite  |  View/Download:5/0  |  Submit date:2019/06/20
Heterogeneous Catalysis  Density Functional Calculations  Iron  Kinetics  Ammonia synthesis  
Room-temperature electrochemical water-gas shift reaction for high purity hydrogen production 期刊论文
NATURE COMMUNICATIONS, 2019, 卷号: 10, 页码: 8
Authors:  Cui, Xiaoju;  Su, Hai-Yan;  Chen, Ruixue;  Yu, Liang;  Dong, Jinchao;  Ma, Chao;  Wang, Suheng;  Li, Jianfeng;  Yang, Fan;  Xiao, Jianping;  Zhang, Mengtao;  Ma, Ding;  Deng, Dehui;  Zhang, Dong H.;  Tian, Zhongqun;  Bao, Xinhe
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Structures and stability of adsorbed methanol on TiO2 (110) surface studied by ab initio thermodynamics and kinetic Monte Carlo simulation 期刊论文
THEORETICAL CHEMISTRY ACCOUNTS, 2018, 卷号: 137, 期号: 10, 页码: 8
Authors:  Sun, Keju;  Su, Hai-Yan;  Li, Wei-Xue
Favorite  |  View/Download:1/0  |  Submit date:2019/06/20
Methanol adsorption  TiO2 (110) surface  Ab initio thermodynamics  Kinetic Monte Carlo  Temperature-programmed desorption simulation  
H2O and CO coadsorption on Co (0001): The effect of intermolecular hydrogen bond 期刊论文
SURFACE SCIENCE, 2017, 卷号: 663, 页码: 56-61
Authors:  Wu Jiawei;  Chen, Jun;  Guo, Qing;  Su, Hai-Yan;  Dai, Dongxu;  Yang, Xueming
Favorite  |  View/Download:32/0  |  Submit date:2017/10/29
Co(0001) Surface  Water  Carbon Monoxide  Intermolecular Hydrogen Bond  
First-principles study of structure sensitivity of chain growth and selectivity in Fischer-Tropsch synthesis using HCP cobalt catalysts 期刊论文
CATALYSIS SCIENCE & TECHNOLOGY, 2017, 卷号: 7, 期号: 14, 页码: 2967-2977
Authors:  Su, Hai-Yan;  Zhao, Yonghui;  Liu, Jin-Xun;  Sun, Keju;  Li, Wei-Xue
Favorite  |  View/Download:29/0  |  Submit date:2017/10/29
Theoretical Insights and the Corresponding Construction of Supported Metal Catalysts for Highly Selective CO2 to CO Conversion 期刊论文
ACS CATALYSIS, 2017, 卷号: 7, 期号: 7, 页码: 4613-4620
Authors:  Chen, Xiaodong;  Su, Xiong;  Su, Hai-Yan;  Liu, Xiaoyan;  Miao, Shu;  Zhao, Yonghui;  Sun, Keju;  Huang, Yanqiang;  Zhang, Tao
Favorite  |  View/Download:34/0  |  Submit date:2017/12/19
Co2 Conversion  Rwgs Reaction  Supported Metal Catalysts  Theoretical Insights  Selectivity  
Theoretical Insights and the Corresponding Construction of Supported Metal Catalysts for Highly Selective CO2 to CO Conversion 期刊论文
ACS CATALYSIS, 2017, 卷号: 7, 期号: 7, 页码: 4613-4620
Authors:  Chen, Xiaodong;  Su, Xiong;  Su, Hai-Yan;  Liu, Xiaoyan;  Miao, Shu;  Zhao, Yonghui;  Sun, Keju;  Huang, Yanqiang;  Zhang, Tao
Favorite  |  View/Download:40/0  |  Submit date:2017/12/19
Co2 Conversion  Rwgs Reaction  Supported Metal Catalysts  Theoretical Insights  Selectivity  
Computational intermediates identification and structural dependence of chain growth and selectivity in Fischer-Tropsch synthesis 会议论文
, 旧金山, 2017-04-01
Authors:  Su HY(苏海燕)
Favorite  |  View/Download:5/0  |  Submit date:2017/10/29