连锁结构金属-有机骨架材料强化甲烷吸附的分子模拟研究

摘要

A systematic molecular simulation study was performed to investigate the effect of catenation on meth-ane 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 pre-sent work showed that catenation could greatly enhance the storage capacity of methane in MOFs, due to the for-mation of additional small pores and adsorption sites formed by the catenation of frameworks. In addition, the simulation results obtained at 298 K and 3.5 MPa showed that catenated MOFs could easily meet the requirement for methane storage in porous materials.