Molecular dynamics study on vanadium pentoxide

We have studied bulk structure and three low-index surfaces of V₂O₅ using molecular dynamics (MD) simulation. The calculated infra-red (IR) absorption bands of V₂O₅ bulk structure are consistent with the experimental result. The (0 0 1) surface was calculated to be the most stable, small energy difference between the (0 0 1) surface and bulk corresponds their similarity. Atoms with small coordination relax much more than bulk like atoms, they undergo vertical as well as lateral relaxations in order to compensate the missing bonds at the top layer. The driving force which determines the direction of relaxation seems to be the improvement of local environments of the top layer atoms. The vanadyl oxygens exposed to the (0 0 1) and (0 1 0) as well as (1 0 0) surfaces seem to act as active sites in the oxidation process of hydrocarbons.