Roles of surface and subsurface oxygen in the dehydrogenation of methanol on silver surface

摘要

The adsorption and dissociation of methanol on an oxygen-modified silver surface have been studied by the means of the ab initio method based on density functional theory and cluster models. The roles of surface and subsurface oxygen in adsorption and dissociation of methanol were investigated. A new pathway for formation of H_2 is suggested.