Résumé
Density Functional Theory calculations were performed in order to characterize the structural and spectroscopic features of ZIF-9 and to explore its adsorption properties with respect to hydrogen sulphide, carbon dioxide, methanol and ethanol. The spectroscopic analysis of ZIF-9 using different functionals showed that the calculations lead to results in agreement with the experimental data. Furthermore, the high water stability was predicted not only by means of a phase diagram accounting for the partial pressure of water, but also by the estimation of the energy barrier of the first step of ZnO formation. The adsorption energies of the studied molecules were further estimated, and these results suggest that methanol and ethanol are preferentially adsorbed. Post-processing calculations also showed that methanol and ethanol are stabilized by charge transfer although Bader charges analysis showed that this transfer is relatively low.
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•ZIF-9 containing Zn2+ was studied by means of DFT calculations.•The spectroscopic data could be simulated and compared with similar MOFs.•The adsorptions with CO2, H2S, methanol and ethanol were simulated.•The selectivity of the adsorptions were inferred based on their binding energies.