Abstract
First-principles calculations are carried out to study the role of various metal atoms on porous graphene for molecular hydrogen (H2) adsorption. The binding sites of each metal atom on porous graphene are investigated and the binding energies are determined. It is shown that H2 exhibits different adsorption characteristics onto alkaline, alkaline-earth, or transition metals in porous graphene. In particular, Ca-decorated porous graphene is investigated and found to be feasible for high-capacity hydrogen storage. Our results provide a general picture on the interactions of H2 with porous graphene decorated with various metals.
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