Effect of external pressure on the hydrogen storage capacity of a graphene flake: molecular dynamics

The hydrogenation process of a crumpled graphene flake under the temperature and pressure is calculated by molecular dynamics. A placed in hydrogen atmosphere containing both atomic exposed at finite an isothermal-isobaric (NPT) ensemble. Results show that best gravimetric density achieved 77 K external 140 atm. However, increase due to physical adsorption molecules, i.e., van der Waals forces are formed between carbon surface H2 molecules. At room temperature, number H atoms covalent bond with edge C increases during exposure this temperature. dynamics simulation demonstrates different types predominate two temperatures: K, plays main role, 300 chemical adsorption. And combination high low makes it possible achieve values sorption.