The effect of oxygen molecule on the hydrogen storage process of Li-doped graphene

The influence of oxygen molecule (O2) on the hydrogen storage process of Li-doped graphene has been investigated using the density functional theory (DFT) simulation. The results show that, the existence of the O2 has a large influence on the hydrogen storage process of Li-doped graphene. Under the condition of coadsorption, each Li atom can only adsorb 3 H2 (4 H2 can be adsorbed without O2) with a theoretical storage density of 2.6 wt.%.