Density functional theory study of the adsorption and dissociation of O2 on CuO(1Â 1Â 1) surface

Density functional theory (DFT) have been performed to investigate the adsorption and dissociation of O2 on the perfect and oxygen-deficient CuO(1 1 1) surfaces. The calculated results indicate that the bridge site of two Cusub atoms is the most favorable site for O adsorption on the perfect CuO(1 1 1) surface. But on the oxygen-deficient CuO(1 1 1) surface, the O atom adsorbed on Ovacancy site after optimization. On the perfect and oxygen-deficient CuO(1 1 1) surfaces, the O2 are all paralleling to the surface after optimization. Possible dissociation pathways of molecularly adsorbed O2 on the two surfaces are identified. The calculated results suggest that the presence of oxygen vacancy exhibits a strong chemical reactivity towards the dissociation of O2 and can obviously improve the catalytic activity of CuO.