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Influence of the functionalization of Imidazole on its CO2 uptake efficiency. A theoretical contribution

AutorSalah, M.; Marakchi, K.; Dalbouha, S. ; Senent, María Luisa ; Kabbaj, O.K.; Komiha, N.
Palabras claveBinding energies
Zeolite Imidazole Frameworks (ZIFs)
Ab-initio, DFT, MP2 methods
Dispersion forces
CO2 capture
Fecha de publicación21-sep-2015
CitaciónComputational and Theoretical Chemistry 1073: 1- 8 (2015)
Resumen© 2015 Elsevier B.V. New capture and sequestration technologies have been proposed to mitigate CO2 emissions motivating the search for new materials such as MOF's, ZIF's 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 units of the ZIF's.Geometries and energies of the different complexes have been optimized using the Density Functional (DFT) and Möller-Plesset (MP2) theories with cc-pVTZ and aug-cc-pVTZ atomic orbitals 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 and taking into account the zero point energies. 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 containing CO2, N2, and CH4 of industrial flues. However, it can be noticed that imidazoles are not adequate for gas mixture containing H2O and CO2 or NH3 and CO2. The behavior of imidazolates in dry or humid environments is predicted to be very different. The effect of the substitution of the imidazole hydrogens by one, two, or three active groups on the CO2 capture and storage is also analyzed. The selected groups are OH, CN, CH3, NH2, COH, Cl, CF3, OCH3 and C(CH3)3.
Descripción8 pags.; 6 figs.; 5 tabs.
Versión del editorhttp://dx.doi.org/10.1016/j.comptc.2015.09.010
Identificadoresdoi: 10.1016/j.comptc.2015.09.010
issn: 2210-271X
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