ArticleChemical science2026
Thermochemical-dependent Cu(i) siting and mobility in Cu-CHA revealed by XAS and quantum mechanical simulations.
Article in Chemical science, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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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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