Experimental and theoretical investigations on the MMOF selectivity for CO2vs. N2 in flue gas mixtures

The adsorption capacity and selectivity of carbon dioxide and nitrogen at 298 K have been evaluated for two series of MMOFs built on metal paddle-wheel building units, including non-interpenetrated Zn(BDC)(TED)0.5 (1), Zn(BDC–OH)(TED)0.5 (2), Zn(BDC–NH2)(TED)0.5 (3), and interpenetrated Zn(BDC)(BPY)0.5 (4), Zn(BDC)(DMBPY)0.5 (5), Zn(NDC)(BPY)0.5 (6) and Zn(NDC)(DMBPY)0.5 (7) framework structures. The ideal adsorbed solution theory (IAST) has been employed to predict the adsorption selectivity of CO2–N2 binary mixtures on all seven MMOFs using single-component experimental adsorption isotherm data. The applicability of IAST to these systems is verified by GCMC simulations performed on both single- and multi-component gases.