Density functional theory study of the adsorption and dissociation of O-2 on CuO(111) surface

Density functional theory (DFT) have been performed to investigate the adsorption and dissociation of O-2 on the perfect and oxygen-deficient CuO(1 1 1) surfaces. The calculated results indicate that the bridge site of two Cu-sub 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 O-vacancy site after optimization. On the perfect and oxygen-deficient CuO(1 1 1) surfaces, the O-2 are all paralleling to the surface after optimization. Possible dissociation pathways of molecularly adsorbed O-2 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 O-2 and can obviously improve the catalytic activity of CuO. (C) 2015 Elsevier B.V. All rights reserved.