{
  "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 ’.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": null,
  "author_total": 7,
  "authors": [
    {
      "name": "Tarik Ammouli"
    },
    {
      "name": "Jean-Louis Paillaud"
    },
    {
      "name": "Habiba Nouali"
    },
    {
      "name": "Marie-Christine Hanf"
    },
    {
      "name": "Régis Stephan"
    },
    {
      "name": "Philippe Sonnet"
    },
    {
      "name": "Irena Déroche"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/ar4bhs9sfbsec.bib",
  "cited_by": 0,
  "doi": "10.1016/j.micromeso.2026.114272",
  "fulltext_url": null,
  "id": "ar4bhs9sfbsec",
  "issns": [
    "1387-1811",
    "1873-3093"
  ],
  "landing_url": "https://hal.science/hal-05848983v1",
  "language": "en",
  "licence": "CC-BY-NC-ND-4.0",
  "licence_label": "CC BY-NC-ND 4.0",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by-nc-nd/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "hal",
      "0.chim"
    ],
    [
      "openalex",
      "1604|Zeolite Catalysis and Synthesis"
    ]
  ],
  "openalex": "W7164177675",
  "pdf_url": "https://hal.science/hal-05848983/document",
  "pmcid": null,
  "pmid": null,
  "published": "2026-06-10",
  "publisher": "Elsevier",
  "ris": "https://research.draconitic.com/paper/ar4bhs9sfbsec.ris",
  "sources": [
    {
      "first_seen": "2026-11-03T12:20:18Z",
      "native_id": "hal-05848983",
      "source": "hal",
      "url": "https://hal.science/hal-05848983v1"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:1604|Zeolite Catalysis and Synthesis",
      "subfield": "inorganic"
    }
  ],
  "title": "Adsorption of polychlorinated aromatics in potassium exchanged faujasite: A molecular simulation study",
  "title_text": "Adsorption of polychlorinated aromatics in potassium exchanged faujasite: A molecular simulation study",
  "type": "peer-reviewed",
  "updated_at": "2026-11-04T12:20:49Z",
  "url": "https://research.draconitic.com/paper/ar4bhs9sfbsec",
  "venue": "Microporous and Mesoporous Materials",
  "versions": []
}