Hydrogen storage capacity of Li-decorated borophene and pristine graphene slit pores: A combined ab initio and quantum-thermodynamic study

Among the two-dimensional materials of post-graphene era, borophene has raised an enormous interest due to its unprecedented diversity structures and wide variety potential applications, including ability for hydrogen storage. In present paper we use van der Waals-corrected density functional theory in conjunction with a quantum-thermodynamic model investigate storage capacity confining Li-decorated sheets most stable Pmmn8 configuration. Our theoretical approach surpasses standard calculations only valid at zero temperature no pressure, thus providing gravimetric volumetric capacities as well isotherms real conditions. We show that narrow slit pores have good particularly low temperature. Accordingly, nanoporous boron frameworks could be optimal applications compare results those corresponding pristine graphene pores.