Al doped graphene: A promising material for hydrogen storage at room temperature

A promising material for hydrogen storage at room temperature-Al doped graphene was proposed theoretically by using density functional theory calculation. Hydrogen storage capacity of 5.13 wt% was predicted at T = 300 K and P = 0.1 Gpa with adsorption energy Eb = -0.260 eV/H2. This is close to the target of 6 wt% and satisfies the requirement of immobilization hydrogen with Eb of -0.2 ~ -0.4 eV/H2 at ambient temperature and modest pressure for commercial applications specified by U.S. Department of Energy. It is believed that the doped Al varies the electronic structures of both C and H2. The bands of H2 overlapping with those of Al and C synchronously are the underlying mechanism of hydrogen storage capacity enhancement.