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

摘要: Abstract New capture and sequestration technologies have been proposed to mitigate CO 2 emissions motivating the search for new materials such as MOF’s, ZIF’s other porous solids. In this paper, influence of substitution imidazole by different donor acceptor groups on uptake efficiency is analyzed. Imidazoles are important organic units ZIF’s. Geometries energies complexes optimized using Density Functional (DFT) Moller–Plesset (MP2) theories with cc-pVTZ aug-cc-pVTZ atomic orbitals basis sets. For DFT calculations, WB97XD functional, suitable description dispersion forces Van der Waals interactions, has used. The preferred configurations substituted imidazoles planar, favoring approach sp2 type nitrogen. Binding determined minimizing set superposition error taking into account zero point energies. interaction between greenhouse effect gases H O, N , CH 4 NH 3 SO also studied in order demonstrate selectivity capture. molecules (or ZIF’s) can then be used selective separation gas mixture containing industrial flues. However, it noticed that not adequate O or . behavior imidazolates dry humid environments predicted very different. hydrogens one, two, three active storage selected OH, CN, COH, Cl, CF OCH C(CH )