First-principles study of Li decorated coronene graphene

We use the first-principles calculation based on density functional theory (DFT) to investigate the hydrogen storage of Li decorated coronene graphene. Our result indicates that single Li atom can adsorb three H 2 molecules and the adsorption energy per H 2 is −0.224 eV. When four Li atoms doped, the largest hydrogen gravimetric density is 6.82 wt.% and this is higher than the 2017 target by the US department of energy (DOE). Meanwhile, the adsorption energy per H 2 is −0.220 eV, which is suitable for H 2 molecules to store. Therefore, Li decorated coronene graphene will be a candidate for hydrogen storage materials in the future.