AI Article Synopsis
- Doping nickel oxyhydroxide (NiOOH) with iron (Fe) significantly enhances its performance in the oxygen evolution reaction (OER).
- The research utilized advanced calculations and modeling to show that at low Fe concentrations, Fe exhibits a low-spin state, which allows for high solubility and comparable bond lengths with Ni.
- The study found that this low-spin state strongly contributes to the catalytic activity for OER, and the calculated overpotentials for Fe-doped and pure materials align with experimental values.
Article 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.
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Source |
|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC10264450 | PMC |
| http://dx.doi.org/10.1038/s41467-023-38978-5 | DOI Listing |
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