Dispersion of transition metal atoms in fragmented graphitic shells and hydrogen adsorption therein Original Research Article

We carried out first-principles calculations to study various metal-dispersed graphitic fragments for application to hydrogen storages. Metal–graphitic fragments binding strength and hydrogen–metal binding characteristics were particularly investigated. It was found that structural imperfections and chemical modifications can lead to an enhancement of metal–graphitic fragment binding energy, which is critical to avoid metal aggregation that deteriorates hydrogen uptake. Hydrogen binding characteristics of metal-dispersed graphitic fragments are discussed in terms of atomic and electronic structures.