Adsorption of H2 on Penta Octa Penta Graphene: Grand Canonical Monte Carlo Study
In this paper, we report the results of hydrogen adsorption properties of a new 2D carbon based material, consisting of pentagons and octagons (Penta Octa Penta graphene or POP graphene) based on the Grand Canonical Monte Carlo simulations. The new material exhibits a moderately higher gravimetric uptake at cryogenic temperatures (77 K) as compared to the regular graphene. We discuss the origin of the enhanced uptake of POP graphene and offer a consistent explanation.