Dissociation of water molecule at three-fold oxygen coordinated V site on the InVO4 (0 0 1) surface

Water molecule adsorption properties at the surface of InVO4 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 sites on the (0 0 1) surface. The dissociative adsorption energy was estimated to be 0.8–0.9 eV per molecule. The equilibrium distance between V and O of the hydroxyl –OH was almost the same as the V–O distance of tetrahedra VO4 in the InVO4 bulk crystal (1.7–1.8 Å).