A molecular mechanics study of the adsorption of ethane and propane on a V2O5(001) surface

Adsorption geometries (positions and orientations) and adsorption energies of ethane and propane molecules physisorbed on the (001) surface of vanadium pentoxide were determined by a molecular mechanics simulation. The adsorbate molecules were modeled both as rigid molecules and as flexible molecules described by the consistent valence force field. The energetically most favored sites for adsorption are located between two double rows of vanadyl oxygens. In this area the potential energy surfaces exhibit broad minima for ethane and propane adsorption energies with values of −22.8 and −33.3 kJ mol−1, respectively. The shortest distances between the alkane hydrogen and different surface lattice oxygen species increase in the following order: double-coordinated bridging oxygen