Secondary Transition-Metal Dopants for Enhanced Electrochemical O2 Formation and Desorption on Fe-Doped β-NiOOH

John Mark P. Martirez, Emily A. Carter

Research output: Contribution to journalArticlepeer-review

10 Scopus citations


Previously we outlined possible doping strategies to improve the aqueous electrocatalytic oxygen evolving activity of iron-doped nickel oxyhydroxide (Ni1-xFexOOH). The strategies are based on two central mechanistic features of its efficient water oxidation: (1) metal-oxo bond formation and (2) three-electron reductive elimination of O2. Here, we explore secondary dopants that may promote the latter by enhancing O-O bond formation. From periodic slab models using screened-exchange hybrid density functional theory, we predict that Fe3+-doped β-NiOOH codoped with Cu2+ or Ag3+ will have even more favorable O-O coupling and molecular O2 desorption activity at the Fe sites. This work illustrates a mechanism-oriented design principle in the development of oxygen evolution catalysts.

Original languageEnglish (US)
Pages (from-to)962-967
Number of pages6
JournalACS Energy Letters
Issue number3
StatePublished - Mar 13 2020

All Science Journal Classification (ASJC) codes

  • Chemistry (miscellaneous)
  • Renewable Energy, Sustainability and the Environment
  • Fuel Technology
  • Energy Engineering and Power Technology
  • Materials Chemistry


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