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Thermochemical-dependent Cu(i) siting and mobility in Cu-CHA revealed by XAS and quantum mechanical simulations
Gabriele Deplano1, Andrea Martini2, Elisa Borfecchia1
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 matteo.signorile@unito.it.
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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