ADSORPTION OF PHENOL IN ZEOLITES: MULTI-TECHNIQUE MODELING

Protonated zeolites were explored as effective adsorbent materials for removing phenol from biofuels using multi-scale modeling. Here, we used a powerful combination of the multiple modeling techniques: i) Density Functional Theory (DFT) [1],[2] allows to determine binding energies of several configurations of guest molecule in zeolites ii) Grand Canonical Monte Carlo (GCMC) [3],[4] shows how much molecules can zeolite hold, i.e. the adsorption capacity as intermolecular interactions at high loading, iii) ReaxFF Molecular Dynamics (RFF-MD) [5] allows knowing both the mobility of molecules within the zeolite framework, and the structure of molecule-loaded faujasite. The obtained results are compared with those measured by different experimental tools (Infrared Spectroscopy, breakthrough curves, and desorption experiments). We will show that USY zeolites provide a good regenerability of the zeolites as a high adsorption capacity.
References
[1] T. Bucko et al, Phys. Chem. Chem. Phys., 2017, 19, 27530
[2] S. Chibani et al., Phys. Chem. Chem. Phys., 2016,18, 25574
[3] K. Adil et al., Chem. Soc. Rev., 2017,46, 3402-3430
[4] B. Van de Voorde et al., ChemSusChem, 2015, 8, 3159
[5] M. C. Pitman et al., J. Am. Chem. Soc. 2012, 134 , 3042