Adsorption of small molecules on the V2O5(0 0 1) surface

The adsorption of H, NH3, H2O, and NO on the (0 0 1) surface of vanadium pentoxide is studied with the semi-empirical SCF MO method MSINDO. The (0 0 1) surface is modeled with H and OH saturated clusters (V2O5)n(H2O)m (n=24–54, m=20–40). Different adsorption sites are considered, and the effect of cluster size and surface relaxation on the calculated adsorption energies and geometries is investigated. A slight dependence on the cluster size is found for the adsorption energy, while there is a pronounced effect of surface relaxation. This is in qualitative agreement with previous theoretical studies of the V2O5(0 0 1) surface. The absolute values of the adsorption energies for most sites are comparable to the results of previous density functional theory calculations, indicating that MSINDO is a reliable tool for studies of surface properties of vanadium pentoxide.