Adsorption and dissociation of O2 on CuCl(1Â 1Â 1) surface: A density functional theory study

► Molecular O2 lying flatly on CuCl(1 1 1) surface is the stable configuration. ► Upon O2 adsorption, oxygen species show the characteristic of the superoxo. ► O2 dissociation into atomic O needs to overcome a large activation barrier. ► The superoxo mainly contributes to improving the catalytic activity of CuCl.