Adsorption of Hydrogen Molecule on the Intrinsic and Al-Doped Graphene: A First Principle Study

Abstract

The adsorption hydrogen molecule on intrinsic and Al-doped graphene was studied by density functional theory calculations. The results show that the intrinsic graphene is not an ideal hydrogen storage material. Compared with the intrinsic, H2 molecules are stongly adsorbed onto the Al-doped graphene with higher adsorbed energy and shorter distance between H2 and surface. The band structure and density of states results show that between hydrogen and other atoms, the charge transfers are apparent increased. All are help for hydrogen adsorption. Therefore, Al-doped graphene is a promising candidate for hydrogen storage material.