▎ 摘　　要

A promising material for hydrogen storage at room temperature-Al doped graphene is proposed theoretically by using density functional theory calculation. Hydrogen storage capacity of 5.13 wt % is predicted at T=300 K and P=0.1 GPa with an adsorption energy E-b=-0.260 eV/H-2. This is close to the target specified by U. S. Department of Energy with a storage capacity of 6 wt % and a binding energy of -0.2 to -0.4 eV/H-2 at ambient temperature and modest pressure for commercial applications. It is believed that the doped Al alters the electronic structures of both C and H-2. The bands of H-2 overlapping with those of Al and C simultaneously are the underlying mechanism of hydrogen storage capacity enhancement. (C) 2009 American Institute of Physics. [DOI: 10.1063/1.3103327]