In the pursuit of sustainable energy solutions, the development of materials with efficient hydrogen and methane storage capacities is imperative,
particularly for advancing hydrogen-powered vehicles. Metal–organic frameworks (MOFs) have emerged as promising candidates to
meet the stringent targets set by the Department of Energy for both hydrogen and methane storage. This study employs Grand Canonical
Monte Carlo simulations to investigate the usable hydrogen and methane gravimetric and volumetric storage capacities of the recently synthesized
SIGSUA. A comparative analysis encompasses the selected MOFs with similar metal compositions, those with comparable density and
average pore radius, and classical benchmarks, such as IRMOF-15 and IRMOF-20, all evaluated at room temperature and moderate pressures
ranging from 25 to 35 MPa. The results reveal that SIGSUA demonstrates noteworthy gravimetric and volumetric storage capacities for both
hydrogen and methane, rivaling or surpassing those of the selected MOFs for analysis. These findings underscore the potential of SIGSUA in
advancing clean energy storage technologies.
