Methane adsorption on intrinsic, vacancy and N-doped graphene: A first-principles study

The adsorption of methane on intrinsic, vacancy and N-doped graphene are investigated using the first-principles method of density functional theory. We build models by placing methane on three different adsorption sites, including the A, B and C sites above the perfect, vacancy and N-doped graphene. The results indicate that the different adsorption sites of methane on the perfect, vacancy and N-doped graphene have little impact on the band structures. The introduction of N atom can possibly make the adsorption of methane on graphene much easier in the case of A adsorption site. The interactions between methane and N-doped graphenes with a vacancy are much stronger than other systems in the case of B and C adsorption sites.