Grand canonical Monte Carlo simulation of isotherm for hydrogen adsorption on nanoporous LiBH4

► Various nanopores within LiBH4 crystal are constructed for physisorbing molecular hydrogen. ► The adsorption energies of hydrogen molecule in the pores are 0.050-0.299 eV. ► The porosity of the material considered has a strong impact on the adsorption capacity. ► The absolute hydrogen storage capacity in the ideal structure is 9.36 wt.% and 35.41 g/L at 77 K.