Li-decorated C 48 B 12 and Li 12 C 48 B 12-impregnated MOF-5 for hydrogen storage: A multi-scale simulation study

In this study, we employed density functional theory (DFT) to investigate the adsorption sites and quantities of Li atoms on the C 48 B 12 surface. Additionally, we examined the hydrogen adsorption properties of the formed Li 12 C 48 B 12 through ab initio molecular dynamics (AIMD) simulations. Our AIMD simulations confirmed the stability of adsorbed Li atoms on the C 48 B 12 surface, computed adsorbed H 2 quantities, and predicted gravimetric densities of H 2 adsorption on Li 12 C 48 B 12 at 77 K and 298 K. Grand Canonical Monte Carlo simulations explored the H 2 gravimetric densities of pure MOF-5, C 48 B 12 -impregnated MOF-5, and Li 12 C 48 B 12 -impregnated MOF-5 at 77 K and 298 K within 100 bar. Li doping on the C 48 B 12 surface did not significantly enhance the gravimetric densities of H 2 in MOF-5 but enhanced the stability of H 2 adsorption in MOF-5.