Experimental and theoretical investigations on the MMOF selectivity for CO2 vs. 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-N-2 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