Multiple Reaction Pathways for the Oxygen Evolution Reaction May Contribute to IrO2 (110)’s High Activity

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Density functional theory calculations in conjunction with statistical mechanical arguments are performed on the rutile IrO2 (110) facet in order to characterize multiple reaction pathways on the surface at the highest active limit (the stoichiometric surface with all metal sites available) and at the lowest active limit (the oxygen-terminated surface). Alternative pathways to the oxygen evolution reaction (OER) are found, with multiple pathways determined at each step of the four proton-coupled electron transfer reaction. Of particular interest is the detailed characterization of a co-adsorption pathway utilizing neighboring, adsorbed O, OH species in order to evolve oxygen; activation energies of this pathway are <0.5 eV and therefore easily surmountable at the high operating potentials of OER. We also determined that surface Ir atoms can potentially participate in deprotonating an OOH∗ intermediate; the activation energy to this is 0.67 eV on the oxygen-terminated surface. These theoretical findings explain in part the high activity present in iridium oxide catalysts and also provide insight into the mechanistic pathways available on metal oxide catalysts, which may require the concerted interaction of nearest neighbor co-adsorbates to produce chemicals of interest.

Original languageAmerican English
Article number024506
Number of pages14
JournalJournal of the Electrochemical Society
Issue number2
StatePublished - 2021

Bibliographical note

Publisher Copyright:
© 2021 The Author(s). Published on behalf of The Electrochemical Society by IOP Publishing Limited.

NREL Publication Number

  • NREL/JA-2C00-78086


  • density functional theory
  • electrochemistry
  • electrolysis
  • ensemble
  • oxygen evolution reaction


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