Quantum Theoretical studies of Nanostructures onto Hydrogen Adsorption on V-surface

Abstract

We have studied the adsorption processes of H₂ on the V (100) surface of Vanadium using self consistent field theory.Dissociative adsorptions of H₂ are significantly favored compared to molecular adsorptions. There is a significant charge transfer from the first layer of the vanadium surface to the Hydrogen atoms. Three possible adsorption sites, top, bridge and center site, were considered in the calculations. The geometry of V (100) surface has also been optimized theoretically with Hartree-Fock method and the results show that the prediction from the HF/LANL2DZ, 6-31G* and HF/LANL2DZ, 6-31G** reproduce the experimental observation. These results indicate that two models of vertical top site and horizontal bridge site have short distances from surface and are more stable than other models, also the 6-31G* basis set give more optimized structures than 6-31G** basis set in calculations.