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

Abstract

We report simulations of the surface structures and crystal morphologies of V₂O₅. 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^–1 greater than on the V₂O₅(001) surface and 54 kJ mol^–1 greater than on the V₂O₅(200) surface.