Molecular dynamics study on vanadium pentoxide

We have studied bulk structure and three low-index surfaces of V2O5 using m olecular 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 diff erence between the (0 0 1) surface and bulk corresponds their similarity. A toms with small coordination relax much more than bulk like atoms, they und ergo vertical as well as lateral relaxations in order to compensate the mis sing bonds at the top layer. The driving force which determines the directi on of relaxation seems to be the improvement of local environments of the t op layer atoms. The vanadyl oxygens exposed to the (0 0 1) and (0 1 0) as w ell as (1 0 0) surfaces seem to act as active sites in the oxidation proces s of hydrocarbons. (C) 1999 Elsevier Science B.V. All rights reserved.