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

CIESC Journal ›› 2009, Vol. 17 ›› Issue (4): 580-584.

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

薛春瑜, 周子娥, 阳庆元, 仲崇立

Laboratory of Computational Chemistry, Department of Chemical Engineering, Beijing University of Chemical Technology, Beijing 100029, China

收稿日期:2008-10-21 修回日期:2009-04-16 出版日期:2009-08-28 发布日期:2010-12-30
通讯作者: YANG Qingyuan, E-mail: qyyang@mail.buct.edu.cn
作者简介:
基金资助:
Supported by the National Natural Science Foundation of China(2070Å002,20725622,20876006);Beijing Nova Program(2008B15)

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

XUE Chunyu, ZHOU Zi'e, YANG Qingyuan, ZHONG Chongli

Laboratory of Computational Chemistry, Department of Chemical Engineering, Beijing University of Chemical Technology, Beijing 100029, China

Received:2008-10-21 Revised:2009-04-16 Online:2009-08-28 Published:2010-12-30
Supported by:
Supported by the National Natural Science Foundation of China(2070Å002,20725622,20876006);Beijing Nova Program(2008B15)

摘要/Abstract

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.

关键词: methane, adsorption, catenation, metal-organic frameworks, molecular simulation

Abstract: 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.

Key words: methane, adsorption, catenation, metal-organic frameworks, molecular simulation

薛春瑜, 周子娥, 阳庆元, 仲崇立. Enhanced Methane Adsorption in Catenated Metal-organic Frameworks:A Molecular Simulation Study[J]. CIESC Journal, 2009, 17(4): 580-584.

XUE Chunyu, ZHOU Zi'e, YANG Qingyuan, ZHONG Chongli. Enhanced Methane Adsorption in Catenated Metal-organic Frameworks:A Molecular Simulation Study[J]. , 2009, 17(4): 580-584.

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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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