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Enhanced Methane Adsorption in Catenated Metal-organic Frameworks： A Molecular Simulation Study

Enhanced Methane Adsorption in Catenated Metal-organic Frameworks： A Molecular Simulation Study
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摘要 A systematic molecular simulation study was performed to investigate the effect of catenation on methane adsorption in metal-organic frameworks(MOFs).Four pairs of isoreticular MOFs(IRMOFs)with and without catenation were adopted and their capacities for methane adsorption were compared at room temperature.The present work showed that catenation could greatly enhance the storage capacity of methane in MOFs,due to the formation of additional small pores and adsorption sites formed by the catenation of frameworks.In addition,the simulation results obtained at 298K and 3.5MPa showed that catenated MOFs could easily meet the requirement for methane storage in porous materials. A systematic molecular simulation study was performed to investigate the effect of catenation on methane adsorption in metal-organic frameworks （MOFs）. Four pairs of isoreticular MOFs（IRMOFs） with and without catenation were adopted and their capacities for methane adsorption were compared at room temperature. The present work showed that catenation could greatly enhance the storage capacity of methane in MOFs, due to the formation of additional small pores and adsorption sites formed by the catenation of frameworks. In addition, the simulation results obtained at 298K and 3.5 MPa showed that catenated MOFs could easily meet the requirement for methane storage in porous materials.
作者 薛春瑜 周子娥 阳庆元 仲崇立
机构地区 Laboratory of Computational Chemistry
出处 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2009年第4期580-584,共5页 中国化学工程学报（英文版）
基金 Supported by the National Natural Science Foundation of China （20706002, 20725622, 20876006） and Beijing Nova Program （2008B15）.
关键词 METHANE ADSORPTION CATENATION metal-organic frameworks molecular simulation 甲烷吸附 分子模拟 金属有机 框架 存储容量 存储需求 多孔材料 连锁
分类号 TP333 [自动化与计算机技术—计算机系统结构] TQ342.742 [化学工程—化纤工业]
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Chinese Journal of Chemical Engineering
2009年 第4期

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