A DFT Study of CO Adsorption on the Cu_2O(111) Surface with Oxygen Vacancy  

作　　者：孙宝珍 陈文凯 李奕 陆春海 

机构地区：[1]Department of Chemistry, Fuzhou University [2]China Academy of Engineering Physics

出　　处：《Chinese Journal of Structural Chemistry》2009年第3期311-314,共4页结构化学（英文）

基　　金：Supported by the National Natural Science Foundation of China (No. 10676007) and NCETFJ

摘　　要：First-principles calculations based on density functional theory （DFr） and the generalized gradient approximation （GGA） have been used to study the adsorption of CO molecule on the Cu2O（111） oxygen-vacancy surface. Calculations indicate that the C-O bond is weakened upon adsorption compared with that over perfect surface. In addition, with the density increase of the defective sites, the adsorption energies of the defect-CO configuration increase whereas the C-O bond nearly remains constant.First-principles calculations based on density functional theory （DFr） and the generalized gradient approximation （GGA） have been used to study the adsorption of CO molecule on the Cu2O（111） oxygen-vacancy surface. Calculations indicate that the C-O bond is weakened upon adsorption compared with that over perfect surface. In addition, with the density increase of the defective sites, the adsorption energies of the defect-CO configuration increase whereas the C-O bond nearly remains constant.

关 键 词：Cu2O（111） first-principles calculations oxygen vacancy ADSORPTION carbon monoxide 

分 类 号：O647.31[理学—物理化学]