A DFT study on the adsorption and dissociation of Cl2 on CuCl(111) surface

被引：0
|
作者：
Wang Xia [1 ]
Chen Wen-Kai
Sun Bao-Zhen
Lu Chun-Hai
机构：
[1] Fuzhou Univ, Dept Chem, Fuzhou 350002, Peoples R China
[2] Chengdu Univ Technol, Coll Appl Nucl Technol & Automat Engn, Chengdu 610059, Peoples R China
来源：
CHINESE JOURNAL OF INORGANIC CHEMISTRY | 2007年 / 23卷 / 05期
关键词：
DFT; adsorption; dissociation; chlorine; CuCl(111) surface;
D O I：
暂无
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
The adsorption of Cl-2 molecule on CuCl(111) surface has been studied with periodic slab model by Perdew-Burke-Ernzerh (PBE) approach of the generalized gradient approximation (GGA) within the framework of density functional theory (DFT). The adsorption models under different coverage of CuCl (111) surface and the adsorption over various adsorption sites (top, hollow, bridge, parallel, and Cl site) have been considered. The optimized results indicate that the adsorption is very stable when the coverage is set to 0.50 monolayer and the most stable site is parallel. The Cl-Cl stretching vibrational frequencies are significantly red-shifted. The population analysis indicates that the charges transfer from Cu atoms to Cl-2 molecule. The favorite adsorption occurs at the hollow site for Cl atoms adsorption on CuCl(111) surface.
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页码：807 / 812
页数：6
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