Peer-reviewedCC BY 3.0Chemical Science
Thermochemical-dependent Cu(i) siting and mobility in Cu-CHA revealed by XAS and quantum mechanical simulations
- 1Department of Chemistry, NIS and INSTM Reference Centre, Università di Torino Via P. Giuria 7, 10125 and Via G. Quarello 15/A 10135 Torino Italy
- 2Department of Interface Science, Fritz-Haber Institute of the Max Planck Society 14195 Berlin Germany
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.
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BibTeX
@article{deplano2026thermochemicaldependent,
title = {{Thermochemical-dependent Cu(i) siting and mobility in Cu-CHA revealed by XAS and quantum mechanical simulations}},
author = {Gabriele Deplano and Andrea Martini and Elisa Borfecchia and Janis Timoshenko and Beatriz Roldán Cuenya and Matteo Signorile and Silvia Bordiga},
journal = {Chemical Science},
year = {2026},
month = aug,
doi = {10.1039/d6sc05389k},
url = {https://doi.org/10.1039/d6sc05389k},
note = {CC BY 3.0},
}
RIS
TY - JOUR
TI - Thermochemical-dependent Cu(i) siting and mobility in Cu-CHA revealed by XAS and quantum mechanical simulations
AU - Gabriele Deplano
AU - Andrea Martini
AU - Elisa Borfecchia
AU - Janis Timoshenko
AU - Beatriz Roldán Cuenya
AU - Matteo Signorile
AU - Silvia Bordiga
PY - 2026
DA - 2026/08/25
JO - Chemical Science
DO - 10.1039/d6sc05389k
UR - https://doi.org/10.1039/d6sc05389k
AB - 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.
SN - 2041-6520
SN - 2041-6539
ER -