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 ...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.展开更多
基金Supported by the National Natural Science Foundation of China （20706002, 20725622, 20876006） and Beijing Nova Program （2008B15）.
文摘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.
