Dissociative adsorption of H2 molecules on steric graphene surface: Ab initio MD study based on DFT

► Distorted graphene surface effectively enhances electron transfer to H2 molecules. ► Orientation of H2 axis affects the dissociative adsorption. ► Activation energy for dissociative adsorption of H2 above the graphene surface is reduced to 3.33 eV (321 kJ/mol).