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

Abstract

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.

20 pages, 2 tables, and 5 figures

References in corpus (2)

• Adsorption of H2O, NH3, CO, NO2, and NO on graphene: A first-principles study
• Transition Metal-Ethylene Complexes as High-Capacity Hydrogen Storage Media

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