Distribution of high valence Fe sites in nickel-iron hydroxide catalysts for water oxidation

Peijia Ding, Qi Hu, Ziwei Chai, Hong Bo Zhou, Guang Hong Lu, Gilberto Teobaldi, Annabella Selloni, Li Min Liu

Research output: Contribution to journalArticlepeer-review

1 Scopus citations


Nickel-iron (Ni-Fe) hydroxides have received much attention as abundant and efficient electrocatalysts for the oxygen evolution reaction (OER) under alkaline conditions. However, the behavior of Fe dopants during the reaction is still under debate. Herein, we use first-principles calculations to investigate the dehydrogenation of the basal (0001) surface of 25% Fe-doped Ni hydroxide from Ni3/4Fe1/4(OH)2 to Ni3/4Fe1/4OOH, which is generally considered to be the active phase. Our calculations show that the high valence Fe ions tend to form domains by undergoing double-exchange processes with the neighboring Ni ions, while the oxidation states of the Ni ions do not increase steadily but fluctuate between Ni2+ and Ni3+ during the dehydrogenation. The boundaries of domains between high-valence Fe3+ and Fe4+ ions are the most reactive sites for the OER, with overpotentials as low as 0.36 V. This finding not only suggests that the abundant (0001) facet, often considered catalytically inactive in previous studies, can actually make an important contribution to the catalytic performance of nickel-iron hydroxides, but is also relevant to the design of more effective and efficient catalysts for the OER.

Original languageEnglish (US)
Pages (from-to)2830-2838
Number of pages9
JournalJournal of Materials Chemistry A
Issue number5
StatePublished - Dec 27 2023

All Science Journal Classification (ASJC) codes

  • General Chemistry
  • Renewable Energy, Sustainability and the Environment
  • General Materials Science


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