Grand Canonical Monte Carlo Simulations of Hydrogen and Methane Storage Capacities of Two Novel Al-nia MOFs at Room Temperature

Abstract: Novel materials capable of storing hydrogen or/and methane at high gravimetric and volumetric densities are required for hydrogen vehicles to be widely employed as a clean alternative to fossil-based vehicles. Metal-Organic Frameworks (MOFs) are considered as promising candidates to achieve the Department Of Energy (DOE) targets for both, hydrogen and methane storage. Using Grand Canonical Monte Carlo (GCMC) simulations, the hydrogen and methane gravimetric and volumetric storage capacities of two recently synthesized Al-nia MOFs have been studied. Their storage capacities have been compared with the storage capacities of other Al-based MOFs and classical and well-known MOFs, such as IRMOF-5. The two novel Al-nia MOFs have shown high hydrogen and methane gravimetric and volumetric storage capacities at room temperature and moderate pressures, 25-35 MPa, comparable or higher than the storage capacities of classical and Al-based MOFs.