First-Principles Study of Interaction of Lithium Atoms with H-Adsorbed Graphenes

In this work, we have employed density functional theory (DFT) to investigate the adsorption mechanisms of one lithium atom on the surface of H-adsorbed graphene which have vacancy defects. An understanding of the adsorption is obtained by examining changes of local structures and electronic structures. Our results show that lithium atoms strongly bind to the graphene surface. For the graphene, bonding energy of single lithium atom increase with the number of adsorbed hydrogen atoms. Interestingly, the lithium atom move towards the MVD of the graphene.