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Adsorption of CH3I on Ag(111) and Ag2O(111) surface: A density functional theory study 期刊论文
CHEMICAL PHYSICS, 2018, 卷号: 513, 页码: 35-40
Authors:  Yang, L;  Zhao, YL;  Li, K;  Chen, ZC;  Zhang, P;  Shi, WQ;  Shi WQ(石伟群)
Adobe PDF(1351Kb)  |  Favorite  |  View/Download:1/0  |  Submit date:2019/09/24
CH3I molecule  Ag(111)  Ag2O(111)  Surface adsorption  DFT calculation  
First-principles study of water reacting with the (110) surface of uranium mononitride 期刊论文
JOURNAL OF NUCLEAR MATERIALS, 2017, 卷号: 492, 页码: 244-252
Authors:  Bo T(薄涛);  Lan JH(蓝建慧);  Bo, T;  Lan, JH;  Zhao, YL;  He, CH;  Chai, ZF;  Shi, WQ;  Chai ZF(柴之芳);  Shi WQ(石伟群)
Adobe PDF(3001Kb)  |  Favorite  |  View/Download:5/0  |  Submit date:2019/08/27
First principles  Uranium mononitride  Surface adsorption  Water  ab initio atomistic thermodynamic  
Surface properties of NpO2 and water reacting with stoichiometric and reduced NpO2 (111), (110), and (100) surfaces from ab initio atomistic thermodynamics 期刊论文
SURFACE SCIENCE, 2016, 卷号: 644, 页码: 153-164
Authors:  Bo T(薄涛);  Lan JH(蓝建慧);  Zhang YJ(张玉娟);  Chai ZF(柴之芳);  Shi WQ(石伟群);  Bo, T;  Lan, JH;  Zhao, YL;  Zhang, YJ;  He, CH;  Chai, ZF;  Shi, WQ
Adobe PDF(2198Kb)  |  Favorite  |  View/Download:305/1  |  Submit date:2016/08/29
First principles  Ab initio atomistic thermodynamics  Neptunium dioxide  Surface adsorption  Water  
Adsorption of Radioiodine on Cu2O Surfaces: a First-Principles Density Functional Study 期刊论文
ACTA PHYSICO-CHIMICA SINICA, 2016, 卷号: 32, 期号: 9, 页码: 2264-2270
Authors:  Li, K;  Zhao, YL;  Deng, J;  He, CH;  Ding, SJ;  Shi, WQ;  Shi WQ(石伟群)
Adobe PDF(3658Kb)  |  Favorite  |  View/Download:22/0  |  Submit date:2017/07/24
Radioiodine molecule  Cu2O  Surface adsorption  Low-index surface  Density functional theory calculation  
Combined DFT and XPS investigation of iodine anions adsorption on the sulfur terminated (001) chalcopyrite surface 期刊论文
APPLIED SURFACE SCIENCE, 2016, 卷号: 390, 页码: 412-421
Authors:  Li, K;  Zhao, YL;  Zhang, P;  He, CH;  Deng, J;  Ding, SJ;  Shi, WQ;  Shi WQ(石伟群)
Adobe PDF(1736Kb)  |  Favorite  |  View/Download:315/3  |  Submit date:2017/07/24
Iodine anions  Chalcopyrite  Surface adsorption  DFT calculations  XPS