Adsorption of polychlorinated aromatics in potassium exchanged faujasite: A molecular simulation study
Abstract
We have employed a suitable combination of atomic-scale modeling techniques in order to explore the adsorption properties of dichlorobenzene (DClB) isomers in the potassium-exchanged X-type faujasite (KX). To describe the preferential locations of the DClB isomer within the faujasite porosity and the main interactions, we applied Density Functional Theory (DFT). In addition to multiple hydrogen bonds established between hydrogen atoms of DClB species and framework oxygen atoms, the adsorption is stabilized by electrostatic interaction between the potassium cations and DClB atoms bearing a negative charge, i.e. the chlorine atoms and/or the carbon atoms opposite to the chlorine atoms. The ortho-DClB isomer high value of interaction energy with KX is explained by the possibility of simultaneous stabilizing electrostatic interactions due to the large size of the K+ cation. Using Monte Carlo (MC) simulation, we have extracted the absolute adsorption isotherms of DClB isomers in the KX zeolite and the adsorption heat evolution as a function of loading and compared it with accessible experimental and calculated data. In addition, we explain the underlying microscopic adsorption mechanism in play, for various uptakes, supported by the cumulative snapshots. We show that the type of interaction depends on the K+ location and on the relative position of the chlorine atoms on the DClB isomer. Finally, we have evidenced a slight redistribution of K+ cations upon increasing adsorbed amount, with a tendency of these cations to shift towards the supercage, especially at crystallographic positions III and III ’.
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BibTeX
@article{ammouli2026adsorption,
title = {{Adsorption of polychlorinated aromatics in potassium exchanged faujasite: A molecular simulation study}},
author = {Tarik Ammouli and Jean-Louis Paillaud and Habiba Nouali and Marie-Christine Hanf and Régis Stephan and Philippe Sonnet and Irena Déroche},
journal = {Microporous and Mesoporous Materials},
year = {2026},
month = jun,
doi = {10.1016/j.micromeso.2026.114272},
url = {https://hal.science/hal-05848983v1},
note = {CC BY-NC-ND 4.0},
}
RIS
TY - JOUR
TI - Adsorption of polychlorinated aromatics in potassium exchanged faujasite: A molecular simulation study
AU - Tarik Ammouli
AU - Jean-Louis Paillaud
AU - Habiba Nouali
AU - Marie-Christine Hanf
AU - Régis Stephan
AU - Philippe Sonnet
AU - Irena Déroche
PY - 2026
DA - 2026/06/10
JO - Microporous and Mesoporous Materials
DO - 10.1016/j.micromeso.2026.114272
UR - https://hal.science/hal-05848983v1
AB - We have employed a suitable combination of atomic-scale modeling techniques in order to explore the adsorption properties of dichlorobenzene (DClB) isomers in the potassium-exchanged X-type faujasite (KX). To describe the preferential locations of the DClB isomer within the faujasite porosity and the main interactions, we applied Density Functional Theory (DFT). In addition to multiple hydrogen bonds established between hydrogen atoms of DClB species and framework oxygen atoms, the adsorption is stabilized by electrostatic interaction between the potassium cations and DClB atoms bearing a negative charge, i.e. the chlorine atoms and/or the carbon atoms opposite to the chlorine atoms. The ortho-DClB isomer high value of interaction energy with KX is explained by the possibility of simultaneous stabilizing electrostatic interactions due to the large size of the K+ cation. Using Monte Carlo (MC) simulation, we have extracted the absolute adsorption isotherms of DClB isomers in the KX zeolite and the adsorption heat evolution as a function of loading and compared it with accessible experimental and calculated data. In addition, we explain the underlying microscopic adsorption mechanism in play, for various uptakes, supported by the cumulative snapshots. We show that the type of interaction depends on the K+ location and on the relative position of the chlorine atoms on the DClB isomer. Finally, we have evidenced a slight redistribution of K+ cations upon increasing adsorbed amount, with a tendency of these cations to shift towards the supercage, especially at crystallographic positions III and III ’.
SN - 1387-1811
SN - 1873-3093
ER -