▎ 摘　　要

First-principles calculations were carried out to study various metal-dispersed graphitic materials for applications to hydrogen storage. The binding strength between metal and graphitic fragments was investigated for efficient metal dispersion. The characteristics of hydrogen adsorption on dispersed metal atoms were also studied. It was found that either structural imperfection or chemical doping could significantly improve the metal binding strength, leading to better atomistic dispersion of metal, as well as hydrogen adsorption. The atomic and the electronic structures of metal-absorbent complexes were found to be crucial for hydrogen adsorption on metal atoms.