Influences of lithium doping and fullerene impregnation on hydrogen storage in metal organic frameworks

Using the grand canonical ensemble Monte Carlo method, two similar metal organic frameworks (isoreticular MOFs [IRMOF]-12 and -14) and their modified structures by doping lithium (Li) atoms above the organic units and/or impregnating with fullerenes in their cavities have been employed to investigate the capacities of H-2 storage. Our simulations show that the H-2 uptakes of Li-C-60@Li-IRMOF-12 and Li-C-60@Li-IRMOF-14 achieve the U.S. Department of Energy targets before 2017 both in gravimetric density and in volumetric density at 243K and 100bar. Combining the results of IRMOF-10-based structures, we further study the relationships between the H-2 uptakes and the physical properties of the materials to identify the influence factors on the H-2 storage at room temperature.