金属有机骨架材料MOF-5宽温区储氢性能模拟研究  

Numerical investigation on metal-organic framework(MOF-5) hydrogen storage performance in a wide temperature range

作　　者：朱娜[1] 石玉美[1] 

机构地区：[1]上海交通大学制冷与低温工程研究所,上海200240

出　　处：《低温与超导》2011年第10期7-11,共5页Cryogenics and Superconductivity

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.

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 

分 类 号：O641.4[理学—物理化学]