Structural and energetic factors in designing a nanoporous sorbent for hydrogen storage

Nanoporous carbon offers promise for reversible storage of hydrogen. In this paper we discuss the influence of various parameters (energy of adsorption, H2–H2 interaction, pore geometry, chemical substitution of carbon by boron atom or Li+, quantum effects) on the adsorption capacity. The limits for these parameters have been explored using extensive grand canonical Monte Carlo simulations. We show that multilayer structures of hydrogen can be stabilized at low temperatures in pores larger than 1 nm. Furthermore, chemical substitution of carbon atoms by boron leads to increased adsorption. We also discuss how the mechanism of adsorption changes when the adsorption surface area is increased by drilling holes in graphene sheets.