Achieving high-performance OER catalysis with dual-site modulated Fe-based perovskites

Title data

Bi, Yixin ; Wang, Yuhao ; Song, Yufei ; Chen, Qing ; Ciucci, Francesco:
Achieving high-performance OER catalysis with dual-site modulated Fe-based perovskites.
In: Journal of Materials Chemistry A. Vol. 13 (2025) Issue 27 . - pp. 21898-21907.
ISSN 2050-7496
DOI: https://doi.org/10.1039/D5TA01754H

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Abstract in another language

Developing cost-effective, efficient oxygen evolution reaction (OER) catalysts is critical for sustainable hydrogen production through water electrolysis. While noble metal-based catalysts like RuO2 and IrO2 show high activity, their widespread adoption is limited by cost. Fe-based perovskite oxides present a more abundant alternative but typically exhibit inferior OER activities. In this study, we achieved systematic dual-site modulation by incorporating Ba at the A-site and Ni at the B-site of NdFeO3−δ, transforming it into a double perovskite structure. The resulting Nd0.8Ba1.2Fe1.6Ni0.4O6−δ catalyst achieved an overpotential of 320 mV at 10 mA cm−2 in 0.1 M KOH, significantly lower than typical Fe-based perovskites and noble metals. Ab initio simulations revealed that A-site modulation reduces the band gap, which enhances electronic conductivity. Meanwhile, B-site Ni incorporation strengthens metal–oxygen covalency and decreases charge-transfer energy. The synergistic effects between enhanced electronic conductivity and metal–oxygen covalency led to a significantly reduced Tafel slope of 63.23 mV dec−1, compared to 114.85 mV dec−1 for single-site modified Nd0.8Ba1.2Fe2O6−δ and 154.34 mV dec−1 for unmodified NdFeO3−δ. This work provides a framework for understanding and improving performance in Fe-based perovskite OER catalysts through dual-site modulation, paving the way for more cost-effective and sustainable water electrolysis technologies.