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

Abstract

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

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

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.

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.

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