Hydrogen storage of beryllium adsorbed on graphene doping with boron: First-principles calculations

Abstract Based on density-functional theory, we find that B-doped graphene significantly enhances the Be adsorption energy and prevent Be atoms from clustering. The complex of Be adsorbed on B-doped graphene can serve as a high-capacity hydrogen storage medium: the hydrogen storage capacity (HSC) can reach up to 15.1 wt% with average adsorption energy −0.298 eV/H 2 for double-sided adsorption. It has exceeded the target specified by US Department of Energy with HSC of 9 wt% and a binding energy of −0.2 to −0.6 eV/H 2 at near-ambient conditions. By analyzing the projected electronic density of states of the adsorbed system, we show that the high HSC is due to the change of electron distribution of H 2 molecules and a graphene system decorated with B and Be atoms.