Computational Study of Small Vanadium and Chromium Oxide Clusters: Effect of Hydrogenation

Abstract

Abstract In the present work we report the effect of hydrogenation on small vanadium oxide (V2O4, V2O6 and V4O10) and chromium oxide (Cr2O4, Cr2O6andCr4O10) clusters, within the framework of density functional theory. Comparison between dehydrogenated and hydrogenated cluster suggests that hydrogenation of these clusters changes the HOMO-LUMO position and their gap. A considerable enhancement in dipole moment is also observed. It is found that hydrogenation enhances the occupancy of the metal in these clusters and therefore, the metallicity increases. The observed mechanism of charge transfer due to hydrogenation is in good agreement with the reported experimental and theoretical results.