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Thermochemical-dependent Cu( i ) siting and mobility in Cu-CHA revealed by XAS and quantum mechanical simulations

Year: 2026
Type: article
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.
DOI: 10.1039/d6sc05389k
Authors: Gabriele Deplano, Andrea Martini, Elisa Borfecchia, Janis Timoshenko, Beatriz Roldán Cuenya, Matteo Signorile, Silvia Bordiga
Language: English
Field: Chemistry
Open Access status: diamond
Funders: Compagnia di San Paolo, Dipartimenti di Eccellenza, European Commission, European Synchrotron Radiation Facility, Ministero dell'Università e della Ricerca, H2020 European Research Council
Awards: Unravelling the secrets of Cu-based catalysts for C-H activation, G1303340219, G1671838063, G3912512218, G47976268, G5875364447, G683883107
OpenAlex ID: W7204197448
FWCI:
Cites: 37
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Related to: 10