17O-EPR determination of the structure and dynamics of copper single-metal sites in zeolites

Paolo Cleto Bruzzese, Enrico Salvadori, Stefan Jäger, Martin Hartmann, Bartolomeo Civalleri, Andreas Pöppl () and Mario Chiesa ()
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Paolo Cleto Bruzzese: Universität Leipzig
Enrico Salvadori: University of Turin
Stefan Jäger: Erlangen Center for Interface Research and Catalysis (ECRC)
Martin Hartmann: Erlangen Center for Interface Research and Catalysis (ECRC)
Bartolomeo Civalleri: University of Turin
Andreas Pöppl: Universität Leipzig
Mario Chiesa: University of Turin

Nature Communications, 2021, vol. 12, issue 1, 1-13

Abstract: Abstract The bonding of copper ions to lattice oxygens dictates the activity and selectivity of copper exchanged zeolites. By 17O isotopic labelling of the zeolite framework, in conjunction with advanced EPR methodologies and DFT modelling, we determine the local structure of single site CuII species, we quantify the covalency of the metal-framework bond and we assess how this scenario is modified by the presence of solvating H216O or H217O molecules. This enables to follow the migration of CuII species as a function of hydration conditions, providing evidence for a reversible transfer pathway within the zeolite cage as a function of the water pressure. The results presented in this paper establish 17O EPR as a versatile tool for characterizing metal-oxide interactions in open-shell systems.

Date: 2021
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DOI: 10.1038/s41467-021-24935-7

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