Li-decorated BC3 nanopores: Promising materials for hydrogen storage

Abstract: In the quest of new absorbent for hydrogen storage, we investigate the capacities of slit pores formed by two BC3 sheets decorated with Li atoms. Their hydrogen storage capacities are determined using density-functional theory in conjunction with a quantum-thermodynamic model that allows to simulate real operating conditions, i.e., finite temperatures and different loading and depletion pressures applied to the adsorbent in the charge-delivery cycles. We show that the capacities of the adsorbed hydrogen phase of Li-decorated BC3 slit pores are larger than those reported recently for graphene and Li-decorated borophene slit pores. On the other hand, the usable volumetric and gravimetric capacities of Li-decorated BC3 slit pores can meet the targets stipulated by the U.S. Department of Energy (DOE) for onboard hydrogen storage at moderate temperatures and loading pressures well below those used in the tanks employed in current technology. In particular, the usable volumetric capacity for pore widths of about 10 {\AA} meets the DOE target at a loading pressure of 6.6 MPa when depleting at ambient pressure. Our results highlight the important role played by the rotational degree of freedom of the H2 molecule in determining the confining potential within the slip pores and their hydrogen storage capacities.