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Low-spin state of Fe in Fe-doped NiOOH electrocatalysts

Author

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  • Zheng-Da He

    (Forschungszentrum Jülich
    JARA Energy & Center for Simulation and Data Science (CSD))

  • Rebekka Tesch

    (Forschungszentrum Jülich
    JARA Energy & Center for Simulation and Data Science (CSD)
    Faculty of Georesources and Materials Engineering, RWTH Aachen University)

  • Mohammad J. Eslamibidgoli

    (Forschungszentrum Jülich
    JARA Energy & Center for Simulation and Data Science (CSD))

  • Michael H. Eikerling

    (Forschungszentrum Jülich
    JARA Energy & Center for Simulation and Data Science (CSD)
    Faculty of Georesources and Materials Engineering, RWTH Aachen University)

  • Piotr M. Kowalski

    (Forschungszentrum Jülich
    JARA Energy & Center for Simulation and Data Science (CSD))

Abstract

Doping with Fe boosts the electrocatalytic performance of NiOOH for the oxygen evolution reaction (OER). To understand this effect, we have employed state-of-the-art electronic structure calculations and thermodynamic modeling. Our study reveals that at low concentrations Fe exists in a low-spin state. Only this spin state explains the large solubility limit of Fe and similarity of Fe-O and Ni-O bond lengths measured in the Fe-doped NiOOH phase. The low-spin state renders the surface Fe sites highly active for the OER. The low-to-high spin transition at the Fe concentration of ~ 25% is consistent with the experimentally determined solubility limit of Fe in NiOOH. The thermodynamic overpotentials computed for doped and pure materials, η = 0.42 V and 0.77 V, agree well with the measured values. Our results indicate a key role of the low-spin state of Fe for the OER activity of Fe-doped NiOOH electrocatalysts.

Suggested Citation

  • Zheng-Da He & Rebekka Tesch & Mohammad J. Eslamibidgoli & Michael H. Eikerling & Piotr M. Kowalski, 2023. "Low-spin state of Fe in Fe-doped NiOOH electrocatalysts," Nature Communications, Nature, vol. 14(1), pages 1-9, December.
    • Handle: RePEc:nat:natcom:v:14:y:2023:i:1:d:10.1038_s41467-023-38978-5
    DOI: 10.1038/s41467-023-38978-5
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