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

Zheng-Da He, Rebekka Tesch, Mohammad J. Eslamibidgoli, Michael H. Eikerling and Piotr M. Kowalski ()
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Zheng-Da He: Forschungszentrum Jülich
Rebekka Tesch: Forschungszentrum Jülich
Mohammad J. Eslamibidgoli: Forschungszentrum Jülich
Michael H. Eikerling: Forschungszentrum Jülich
Piotr M. Kowalski: Forschungszentrum Jülich

Nature Communications, 2023, vol. 14, issue 1, 1-9

Abstract: 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.

Date: 2023
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DOI: 10.1038/s41467-023-38978-5

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