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

Authors

Gabriele Deplano, Andrea Martini, Elisa Borfecchia, Janis Timoshenko, Beatriz Roldán Cuenya, Matteo Signorile, Silvia Bordiga

Published in

Chemical science. Aug 25, 2026. Epub Aug 25, 2026.

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.

PMID:
42694623
Bibliographic data and abstract were imported from PubMed on 04 Sep 2026.

Read full publication at:
Please sign in to see all details.

Stats

1-terrible, 9-excellent. How would you rate this publication? Sign in in to submit your rating.

Post a comment

You need to be signed in to post comments. You can sign in here.

Comments

There are no comments yet.