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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.
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 CO bond is weakened upon In addition, with the density increase of the defective sites, the adsorption energies of the defect-CO configuration increase but the CO bond nearly remains constant.