▎ 摘　　要

First-principles calculations are carried out to study the role of various metal atoms on porous graphene for molecular hydrogen (H-2) adsorption. The binding sites of each metal atom on porous graphene are investigated and the binding energies are determined. It is shown that H-2 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 H-2 with porous graphene decorated with various metals. (C) 2011 American Institute of Physics. [doi:10.1063/1.3560468]