Hydrogen Spillover on DV (555-777) Graphene - Vanadium Cluster System: First Principles Study

摘要

Using dispersion corrected density functional theory (DFT+D), the interaction of Vanadium adatom and cluster with divacancy (555-777) defective graphene sheet has been studied elaborately. We explore the prospect of hydrogen storage on V_4 cluster adsorbed divacancy graphene system. It has been observed that V_4 cluster (acting as a catalyst) can dissociate the H_2 molecule into H atoms with very low barrier energy. We introduce the spillover of the atomic hydrogen throughout the surface via external mediator gallane (GaH_3) to form a hydrogenated system.