Hydrogen adsorption on methyl-functionalized IRMOF-1 and IRMOF-18 by molecular simulation

In general, IRMOF families are the best structures for further improvements in hydrogen storage. In this work, a combined grand canonical Monte Carlo, molecular dynamics simulation, and density functional theory calculations were performed to investigate the hydrogen adsorption of functionalized-engineered isoreticular metal organic frameworks (IRMOFs). In this paper, by introducing two new structures (IRMOF-181 and IRMOF-182), the effects of pore volume and interaction energies on adsorption capacity were studied precisely. In addition, radial distribution functions were calculated to compare the models. The simulation results showed that the H 2 adsorption on the IRMOF-182 was almost 1.5–2 times greater than that of the corresponding no designed IRMOF at high pressure and 77 K. This suggests that the design of IRMOFs with alkyl group is a desired strategy for H 2 storage. Also, the results of electrostatic potential map illustrated that the cluster part in IRMOF-1 has more interaction with the hydrogen molecule compared to the organic linker, while in IRMOF-18, hydrogen molecules were more localized around four methyl groups on the organic linker.