Water molecule adsorption properties on surfaces of MVO4 (M = In, Y, Bi) photo-catalysts

Water molecule adsorption properties at the surface of InVO4, YVO4, and BiVO4, which have indicated promising photocatalytic properties, have been investigated using an ab initio molecular dynamics approach. It was found that the water molecules were adsorbed dissociatively to the three-fold oxygen coordinated V (3c-V) sites on the (001) surface and 4c-In sites on the (100) surface of InVO4, however, in a non-dissociated molecular form on the 5c-Bi site on the (100) surface of BiVO4 and the 7c-Y site on the (010) surface of YVO4. The adsorption energies of water molecule and geometries of the systems with adsorbed water molecules are reported in detail.