Understanding the adsorption and separation of sulfur dioxide in flue gas by Zeolitic imidazolate frameworks via molecular simulation

ZIFs have been considered as the most promising nanoporous materials for gas separation and storage. To explain the influence of topology on the adsorption and separation of SO2 in flue gas, the adsorption and separation behaviors of SO2 in ZIFs with the same composition and different topologies were investigated via the grandcanonical ensemble Monte Carlo method. The results indicated that ZIFs with the smaller pores adsorb larger amounts at low pressures due to the strong interaction between its framework and SO2. At high pressures, the adsorption capacities of ZIFs for SO2 are determined by its surface area and porosity.