Molecular hydrogen storage in Al-doped bulk graphite with wider layer distances

Molecular hydrogen storage at room temperature in Al-doped bulk graphite with wider layer distances was studied using density functional theory calculation. Hydrogen storage capacity of 3.48 wt% or volume density of 51 kg/m3 was predicted at T=300 K and P=0.1 GPa with adsorption energy Eb=−0.264 eV/H2. This is close to the target of volume density 62 kg/m3 and satisfies the requirement of immobilization hydrogen with binding strength of 0.2–0.7 eV/H2 at ambient temperature and modest pressure for commercial applications specified by the U.S. Department of Energy.