Grand Canonical Monte Carlo simulations of the Hydrogen and Methane storage capacities of a novel Co-MOF

The creation of materials capable of efficiently storing hydrogen and methane is crucial, especially for the development of hydrogen-powered vehicles. Metal-Organic Frameworks (MOFs) have shown great promise in achieving the stringent storage targets set by the Department of Energy (DOE) for hydrogen and methane. This research uses Grand Canonical Monte Carlo (GCMC) simulations at 77 and 298.15 K and pressures between 0.5 and 25 MPa, to explore the gravimetric and volumetric hydrogen and methane storage capacities of the newly synthesized Co-MOF, named KEZBUQ. The study includes a comparative analysis of selected MOFs with similar metal compositions, as well as those with analogous density, all assessed at room temperature and moderate pressures, 25 MPa. The findings indicate that KEZBUQ exhibits significant gravimetric and volumetric storage capacities for both hydrogen and methane, outperforming many of the selected MOFs. In the case of methane, the volumetric and gravimetric storage capacities of KEZBUQ are 0.20 kg/L and 32.26 wt. %, respectively, at 298.15 K and 25 MPa, very close to the DOE targets. These results highlight the potential of KEZBUQ to enhance clean energy storage technologies. The findings suggest that this Co-MOF could offer promising performance in gas storage applications, particularly for energy storage in vehicular hydrogen tanks. Given that Co-based MOF has been relatively unexplored for gas adsorption, this study provides a foundation for further research into their potential for broader industrial applications, including energy storage and environmental gas capture.