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金属有机骨架材料MOF-5宽温区储氢性能模拟研究 被引量:1

Numerical investigation on metal-organic framework(MOF-5) hydrogen storage performance in a wide temperature range
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摘要 金属有机骨架材料(MOFs)是一种新型的储氢材料,对氢气的吸附存储有较大的潜力。文中对MOF-5材料在低温至常温宽温区(77K~300K)范围内的吸氢性能展开理论研究。采用巨正则系综蒙特卡罗方法(GCMC)模拟不同温度和压力下氢气在MOF-5材料中的吸附等温线,并结合吸附位点来分析MOF-5材料在低温宽温区范围内的储氢性能,以及温度和压力对吸氢影响的原因。 Metal - Organic Frameworks are novel porous materials which have potential in hydrogen storage. But most previ- ous researches focus on specified situations like 77K, 298K or higher temperatures. Some theorical researches were done on the hydrogen storage performance of the Metal - Organic Framework - 5 in a wide temperature range from 77K to 300K in this study. The absorption isotherms of hydrogen in MOF - 5 at different temperatures and pressures were simulated by using Grand Canonical Monte Carlo (GCMC) method, combined with absorption sites. We concluded the temperatures and pressures" effect on hydrogen absorption performance.
作者 朱娜 石玉美
出处 《低温与超导》 CAS CSCD 北大核心 2011年第10期7-11,共5页 Cryogenics and Superconductivity
关键词 金属有机骨架材料(MOF-5) 储氢 巨正则系综蒙特卡罗模拟 Metal - Organic Frameworks ( MOF - 5), Hydrogen storage, GCMC
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