Abstract
Gas adsorption and separation performance of COF-108 framework impregnated by C60 clusters were simulated. The adsorption properties of pure CO2, the mixtures of CO2/CH4, CO2/N2 and N2/O2 were investigated. The simulated results of the adsorption isotherms, the adsorption quantity, the density fields, the isosteric heats and the selectivity in COF-108s were obtained. It is shown that the impregnation of C60 can enhance the adsorption capacity of CO2, N2 and O2, and the selectivity of CO2/CH4, CO2/N2 and N2/O2 in COF-108. The impregnation of C60 can increase the surface area COF-108 but decrease its free volume and the pore diameter. At low adsorption pressures, the monolayer surface adsorption is dominant. With the increase in adsorption pressure, the dominant factor is changed into the free volume of COF-108 by the multilayer adsorption. The impregnation of C60 plays different roles for the polar or non-polar gases at different pressures.
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