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.