两种新型Al-nia金属有机框架在室温下储氢和储甲烷能力的巨正则蒙特卡洛模拟
Grand Canonical Monte Carlo Simulations of Hydrogen and Methane Storage Capacities of Two Novel Al-nia MOFs at Room Temperature
AI总结：
本研究通过GCMC模拟评估两种新型Al-nia MOFs在室温及中等压力下的储氢和储甲烷能力，发现其性能优于或相当于经典及Al基MOFs，有望满足DOE储存目标。
摘要：
氢动力汽车若要作为化石燃料汽车的清洁替代方案被广泛采用，需要能够在高重量密度和高体积密度下储存氢气或/和甲烷的新型材料。金属有机框架（MOFs）被认为是实现美国能源部（DOE）关于氢气和甲烷储存目标的潜在候选材料。通过巨正则蒙特卡洛（GCMC）模拟，研究了两种最近合成的Al-nia MOFs的氢气和甲烷的重量及体积储存能力。它们的储存能力与其他Al基MOFs以及经典且众所周知的MOFs（如IRMOF-5）的储存能力进行了比较。这两种新型Al-nia MOFs在室温和中等压力（25-35 MPa）下表现出较高的氢气及甲烷重量和体积储存能力，与经典MOFs和Al基MOFs相比，其储存能力相当或更高。
英文摘要：
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.
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