A new theoretical approach of amelioration the CO2 uptake efficiency of ZIF. The substitution of imidazole by different function

Abstract

AMOC 2015, Anharmonicity in médium-sized molecules and cluster, CSIC, Madrid (Spain), 26-30 April 2015; http://tct1.iem.csic.es/AMOC2015.htmNew capture and sequestration technologies have been proposed to mitigate CO2 emissions motivating the search for new materials such as MOFs, ZIFs and other porous solids. In this paper, the influence of the substitution of imidazole by different donor and acceptor groups on the CO2 uptake efficiency is analyzed. Imidazoles are important organic frameworks of the ZIF¿s [1]. Geometries and energies of the different complexes have been optimized using the Density Functional Theory and Möller-Plesset theory in connection with cc-pVTZ and aug-cc-pVTZ basis sets. For DFT calculations, the Wb97XD functional, suitable for the description of dispersion forces and Van Der Waals interactions, has been used. The preferred configurations of the substituted imidazoles are planar, favoring the CO2 approach to the sp2 type nitrogen. Binding energies are determined minimizing the basis set superposition error with the counterpoise method [2]. The interaction between imidazole and different greenhouse effect gases such as H2O, N2, CH4, NH3 and SO2 are also studied in order to demonstrate the selectivity of imidazole for CO2 capture. The imidazole molecules (or the ZIF¿s) can then be used for selective separation of CO2 in gas mixture CO2, N2, CH4 of industrial flues. However, it can be noticed that imidazoles are not adequate for gas mixture containing H2O, CO2 and NH3.Peer Reviewe