Computer modelling of V2O5 : surface structures, crystal morphology and ethene sorption

Computer simulations (MARVIN program) of the surface structures and crystal morphologies of V2O5 are reported. The V2O5 (001) surface is calculated to be the most stable, dominating the morphology. The low-energy adsorption sites of ethene on the V2O5 (001), (200) and (301) surfaces are identified. The ethene molecule is observed to approach closer to the exposed ions on the (301) surface compared with those on the (001) or (200) surfaces, which is reflected in the binding energy of the ethene on the V2O5 (301) surface being 44 kJ/mol greater than on the V2O5 (001) surface and 54 kJ/mol greater than on the V2O5 (200) surface. 24 refs.