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A promising material for hydrogen storage at room temperature-Al dopedgraphene was proposed theoretically by using density functional theorycalculation. Hydrogen storage capacity of 5.13 wt% was predicted at T = 300 Kand P = 0.1 Gpa with adsorption energy Eb = -0.260 eV/H2. This is close to thetarget of 6 wt% and satisfies the requirement of immobilization hydrogen withEb of -0.2 ~ -0.4 eV/H2 at ambient temperature and modest pressure forcommercial applications specified by U.S. Department of Energy. It is believedthat the doped Al varies the electronic structures of both C and H2. The bandsof H2 overlapping with those of Al and C synchronously are the underlyingmechanism of hydrogen storage capacity enhancement.

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