Effect of nitrogen induced defects in Li dispersed graphene on hydrogen storage

As a candidate for hydrogen storage medium, Li decorated graphene with experimentally realizable nitrogen defects was investigated for geometric stability and hydrogen capacity using density functional theory (DFT) calculations. Among the three types of defective structures, it is expected that Li metal atoms are well dispersed on the graphene sheets with pyridinic and pyrrolic defects without clustering as the bond strength of Li on pyridinic and pyrrolic N-doped graphene layers is higher than the cohesive energy of the Li metal bulk. The two stable structures were found to exhibit hydrogen uptake ability up to three H2 per Li atom. The binding energies of the hydrogen molecules for these structures were in the range of 0.12–0.20 eV/H2. These results demonstrate that a Li/N-doped graphene system could be used as a hydrogen storage material.

► Li dispersed graphene with experimentally realizable N defects was investigated. ► Geometric stability and hydrogen capacity were studied using DFT calculations. ► Li metal atoms were well dispersed on the pyridinic and pyrrolic structures. ► Hydrogen uptake of the pyridinic and pyrrolic structure was up to three H2 per Li. ► The binding energies of H2 molecules were suitable for reversible hydrogen storage.