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

- Hydrogen storage process of Li-doped graphene considering H2 and O2 coadsorption has been discussed.
- Both the morphological transformation and the adsorption energy have been analyzed in detail.
- Li-doped graphene can adsorb 3 H2 per unit under the coadsorption condition.
- The overlap among O2 5σ, 1π orbital, Li 2s orbital and the H2 σ bonding contribute to the Ead(H2) under the coadsorption condition.