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Cl-induced passivity breakdown in alpha-Fe2O3 (0001), alpha-Cr2O3 (0001), and their interface: A DFT study 期刊论文
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2022, 卷号: 129, 页码: 70-78
Authors:  Yin, Xiaoran;  Wang, Haitao;  Han, En-Hou
Favorite  |  View/Download:13/0  |  Submit date:2022/07/14
Hematite  Chromia  DFT plus U  Interface  Cl-induced depassivation  
Adsorption and dissociation of water on halogen pre-adsorbed Ni(111) and Ni-Cr(111) surfaces: A DFT study 期刊论文
SOLID STATE COMMUNICATIONS, 2020, 卷号: 321, 页码: 5
Authors:  Yin, Xiaoran;  Sun, Xianfeng;  Wang, Haitao;  Han, En-Hou
Favorite  |  View/Download:37/0  |  Submit date:2021/02/02
Nickel-based alloy  Halogen  Surface properties  DFT  
Adsorption and dissociation of water on halogen pre-adsorbed Ni(111) and Ni-Cr(111) surfaces: A DFT study 期刊论文
SOLID STATE COMMUNICATIONS, 2020, 卷号: 321, 页码: 5
Authors:  Yin, Xiaoran;  Sun, Xianfeng;  Wang, Haitao;  Han, En-Hou
Favorite  |  View/Download:35/0  |  Submit date:2021/02/02
Nickel-based alloy  Halogen  Surface properties  DFT  
Comparative study on the adsorption behaviors of O and Cl on Fe(110) surfaces with different Cr content 期刊论文
MATERIALS TODAY COMMUNICATIONS, 2020, 卷号: 24, 页码: 8
Authors:  Yin, Xiaoran;  Wang, Haitao;  Sun, Sheng;  Han, En-Hou
Favorite  |  View/Download:33/0  |  Submit date:2021/02/02
Oxygen adsorption  Cl-induced corrosion  Cr doping  Implicit solvation model  Joint density functional theory  
Effects of solvation and applied potential on the adsorption behaviors of H, O, OH and H2O on Fe(110) surface 期刊论文
SURFACE SCIENCE, 2020, 卷号: 691, 页码: 8
Authors:  Yin, Xiaoran;  Wang, Haitao;  Han, En-Hou
Favorite  |  View/Download:31/0  |  Submit date:2021/02/02
Electrode/electrolyte interface  Adsorption  Constant-potential calculation  Joint density functional theory