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

Author

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  • Paolo Cleto Bruzzese

    (Universität Leipzig
    University of Turin)

  • 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)

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.

Suggested Citation

  • Paolo Cleto Bruzzese & Enrico Salvadori & Stefan Jäger & Martin Hartmann & Bartolomeo Civalleri & Andreas Pöppl & Mario Chiesa, 2021. "17O-EPR determination of the structure and dynamics of copper single-metal sites in zeolites," Nature Communications, Nature, vol. 12(1), pages 1-13, December.
    • Handle: RePEc:nat:natcom:v:12:y:2021:i:1:d:10.1038_s41467-021-24935-7
    DOI: 10.1038/s41467-021-24935-7
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    Cited by:

    1. Chengyang Feng & Shouwei Zuo & Miao Hu & Yuanfu Ren & Liwei Xia & Jun Luo & Chen Zou & Sibo Wang & Yihan Zhu & Magnus Rueping & Yu Han & Huabin Zhang, 2024. "Optimizing the reaction pathway of methane photo-oxidation over single copper sites," Nature Communications, Nature, vol. 15(1), pages 1-11, December.
    2. Yiqing Wu & Wenru Zhao & Sang Hyun Ahn & Yilin Wang & Eric D. Walter & Ying Chen & Miroslaw A. Derewinski & Nancy M. Washton & Kenneth G. Rappé & Yong Wang & Donghai Mei & Suk Bong Hong & Feng Gao, 2023. "Interplay between copper redox and transfer and support acidity and topology in low temperature NH3-SCR," Nature Communications, Nature, vol. 14(1), pages 1-13, December.

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