{
  "abstract": "Cu mobility in Cu-zeolites is still an underrated factor in the description of their reactivity, in spite of multiple literature reports suggesting its relevance. Herein we provide a XAS-based description of the displacement of Cu(i) in chabazite upon exposure to different gas-phase ligands and/or thermal treatments. Two preferential sites are accessible to ions depending on the applied stimuli, namely thermodynamically favored in 6-membered rings and metastable in 8-membered rings. DFT-aided data interpretation fully supports the experimental findings, allowing an atomistic description of Cu(i) mobility under the explored conditions.",
  "abstract_shown": true,
  "affiliations": [
    "Department of Chemistry, NIS and INSTM Reference Centre, Università di Torino Via P. Giuria 7, 10125 and Via G. Quarello 15/A 10135 Torino Italy",
    "Department of Interface Science, Fritz-Haber Institute of the Max Planck Society 14195 Berlin Germany"
  ],
  "article_type": "research article",
  "arxiv": null,
  "author_total": 7,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Gabriele Deplano",
      "orcid": "0000-0002-0505-7722"
    },
    {
      "affs": [
        1
      ],
      "name": "Andrea Martini",
      "orcid": "0000-0001-8820-2157"
    },
    {
      "affs": [
        0
      ],
      "name": "Elisa Borfecchia",
      "orcid": "0000-0001-8374-8329"
    },
    {
      "affs": [
        1
      ],
      "name": "Janis Timoshenko",
      "orcid": "0000-0003-2963-3912"
    },
    {
      "affs": [
        1
      ],
      "name": "Beatriz Roldán Cuenya",
      "orcid": "0000-0002-8025-307X"
    },
    {
      "affs": [
        0
      ],
      "name": "Matteo Signorile",
      "orcid": "0000-0003-0521-3702"
    },
    {
      "affs": [
        0
      ],
      "name": "Silvia Bordiga",
      "orcid": "0000-0003-2371-4156"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/82148t1rm7896.bib",
  "cited_by": 0,
  "doi": "10.1039/d6sc05389k",
  "fulltext_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC13539381/",
  "id": "82148t1rm7896",
  "issns": [
    "2041-6520",
    "2041-6539"
  ],
  "landing_url": "https://doi.org/10.1039/d6sc05389k",
  "language": "en",
  "licence": "CC-BY-3.0",
  "licence_label": "CC BY 3.0",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by/3.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "heading",
      "Chemistry"
    ],
    [
      "openalex",
      "1604|Zeolite Catalysis and Synthesis"
    ]
  ],
  "openalex": "W7204197448",
  "pdf_url": null,
  "pmcid": "PMC13539381",
  "pmid": "42694623",
  "published": "2026-08-25",
  "publisher": "Royal Society of Chemistry",
  "ris": "https://research.draconitic.com/paper/82148t1rm7896.ris",
  "sources": [
    {
      "first_seen": "2026-10-31T12:23:44Z",
      "native_id": "PMC13539381",
      "source": "pmc",
      "url": "https://doi.org/10.1039/d6sc05389k"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:1604|Zeolite Catalysis and Synthesis",
      "subfield": "inorganic"
    }
  ],
  "title": "Thermochemical-dependent Cu(i) siting and mobility in Cu-CHA revealed by XAS and quantum mechanical simulations",
  "title_text": "Thermochemical-dependent Cu(i) siting and mobility in Cu-CHA revealed by XAS and quantum mechanical simulations",
  "type": "peer-reviewed",
  "updated_at": "2026-11-01T12:20:52Z",
  "url": "https://research.draconitic.com/paper/82148t1rm7896",
  "venue": "Chemical Science",
  "versions": []
}