Adsorption of hydrogen on boron-doped graphene: A first-principles prediction

The doping effects of boron on the atomic adsorption of hydrogen on graphene have been investigated using density functional theory calculations. The hydrogen adsorption energies and electronic structures have been considered for pristine and B-doped graphene with the adsorption of hydrogen on top of carbon or boron atom. It is found that the B-doping forms an electron-deficient structure and decreases the hydrogen adsorption energy dramatically. For the adsorption of hydrogen on top of other sites, similar results have also been found. These results indicate that the hydrogen storage capacity is improved by the doping of B atom.