节点文献
A DFT Study of CO Adsorption on the Cu2O（111） Surface with Oxygen Vacancy
【摘要】 First-principles calculations based on density functional theory (DFT) 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.
【Abstract】 First-principles calculations based on density functional theory (DFT) 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.
【Key words】 Cu2O(111)； first-principles calculations； oxygen vacancy； adsorption； carbon monoxide；
- 【文献出处】 结构化学 ,Chinese Journal of Structural Chemistry , 编辑部邮箱 ,2009年03期
- 【分类号】O647.31
- 【被引频次】4
- 【下载频次】161