Density functional theory periodic slab calculations of adsorption and dissociation of H₂O on the Cu₂O(110):CuO surface

Interaction of water with Cu₂O has many prominent industrial and environmental applications. This study represents detailed density-functional theory calculations investigating the adsorption of a water molecule on a Cu₂O(110):CuO surface; one of the two most stable Cu₂O surfaces under practical catalytic conditions of temperatures and pressures. We report herein structural geometries and binding energies for all plausible molecular and dissociative interaction of H₂O with the surface. The water molecule is found to interact weakly with the Cu₂O(110):CuO surface, forming several vertical and flat orientations where the latter was found to offer the most preferred site with a binding energy at 0.389 eV. Dissociation of a water molecule on this surface is found to incur a modest endothermcity of 0.71 eV.