The effect of single and double vacancy on hydrogenated graphene for hydrogen storage application

Abstract

We investigated the effect of single and double vacancy on the charge transfer rate of dissociation of hydrogen molecule adsorb on graphene based upon density functional theory calculation for hydrogen storage application. Here, we would like to compare the effect of the single and double vacancy on the charge transfer rates of hydrogen molecule dissociation adsorbed on graphene. Before investigated the charge transfer rates, we optimized the structure of graphene, graphene with single and double vacancy and observed the interaction with hydrogen molecule. Preliminary result revealed that once hydrogen molecule is dissociated to be hydrogen atoms and adsorbed to the dangling bond, the charge transfer rates is decrease compared with the charge transfer from hydrogen to pristine graphene indicated that hydrogen atom absorbed on dangdling bond changing the orientation of hydrogen adsorbed. As for the C-H bond length is decrease around to be 1.11 Å compare to the pristine one 1.12 Å. We need to explore more on the reaction pathways to get the global picuture on the effect of single and double vacancy on the dissociation of hydrogen molecule on graphene surface.