Issue 4, 2019

Ab initio screening of cation-exchanged zeolites for biofuel purification

Abstract

Using periodic density functional theory calculations combined with four dispersion-correction schemes, we have investigated the adsorption of phenol, toluene and water for various cation-exchanged faujasite zeolites. In the context of purifying the biofuels derived from the catalytic cracking of lignocellulosic bio-oils in a fluid catalytic cracking (FCC) unit, our aim was to find a suitable material with a higher affinity for phenol versus toluene and water, which are also present in the biofuel charge. In order to identify the most promising adsorbent materials, we have undertaken a full screening of monovalent cations which can be incorporated into the faujasite-type zeolite (FAU). We have evidenced that phenol can be adsorbed in two modes: O-interaction (where phenol is adsorbed via its oxygen) and π-interaction (where phenol is adsorbed via its aromatic ring). The screening of the interaction energies of the different exchanged zeolites showed that over HFAU the phenol is selectively adsorbed via O-interaction, contrary to what is observed over alkali and transition metal exchanged zeolites where the π-interaction dominates for the adsorption of phenol, leading to weaker interaction with the zeolite compared to toluene. On the Lewis modeled acid sites, namely the defect Lewis acid site (D-LAS) and the extraframework Lewis acid site (EX-LAS), the two interaction modes of phenol show almost equivalent interaction energies. In terms of selectivity, HFAU is the most selective to phenol adsorption towards O-interaction even in the presence of toluene and H2O molecules. Both adsorption modes of phenol present a higher interaction energy than those of toluene and H2O once adsorbed over an EX-LAS. The alkali and metallic cations have a high affinity for toluene molecules, which prohibit their use for the biofuel purification process.

Graphical abstract: Ab initio screening of cation-exchanged zeolites for biofuel purification

Supplementary files

Article information

Article type
Paper
Submitted
29 Jan 2019
Accepted
27 Mar 2019
First published
27 Mar 2019

Mol. Syst. Des. Eng., 2019,4, 882-892

Ab initio screening of cation-exchanged zeolites for biofuel purification

H. Jabraoui, I. Khalil, S. Lebègue and M. Badawi, Mol. Syst. Des. Eng., 2019, 4, 882 DOI: 10.1039/C9ME00015A

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