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.

中文翻译：

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深入了解氢气和甲烷存储能力：SIGSUA 的大正则蒙特卡罗模拟

在追求可持续能源解决方案的过程中，开发具有高效氢和甲烷存储能力的材料势在必行，特别是对于推进氢动力汽车而言。金属有机框架（MOF）已成为满足能源部设定的氢气和甲烷储存严格目标的有前途的候选材料。本研究采用大正则蒙特卡罗模拟来研究最近合成的 SIGSUA 的可用氢气和甲烷重量和体积存储容量。比较分析涵盖了选定的具有相似金属成分、具有相当密度和平均孔径的 MOF 以及经典基准（例如 IRMOF-15 和 IRMOF-20），所有这些均在室温和 25 至 35 MPa 的中等压力下进行评估。结果表明，SIGSUA 对氢气和甲烷表现出显着的重量和体积存储能力，可与选定的用于分析的 MOF 相媲美或超过。这些发现强调了 SIGSUA 在推进清洁能源存储技术方面的潜力。