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

Ha, Mai-Anh; Larsen, Ross E.

doi:10.1149/1945-7111/abdeea

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

Journal Article · Fri Feb 05 00:00:00 EST 2021 · Journal of the Electrochemical Society

DOI:https://doi.org/10.1149/1945-7111/abdeea· OSTI ID:1772998

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National Renewable Energy Lab. (NREL), Golden, CO (United States)
National Renewable Energy Lab. (NREL), Golden, CO (United States); Univ. of Colorado, Boulder, CO (United States)

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.

View Accepted Manuscript (DOE)

Research Organization:: National Renewable Energy Laboratory (NREL), Golden, CO (United States)

Sponsoring Organization:: USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE Office of Energy Efficiency and Renewable Energy (EERE)

Grant/Contract Number:: AC36-08GO28308

OSTI ID:: 1772998

Report Number(s):: NREL/JA--2C00-78086; MainId:31995; UUID:5b7094da-8b14-4046-a572-53909aa40363; MainAdminID:21123

Journal Information:: Journal of the Electrochemical Society, Journal Name: Journal of the Electrochemical Society Journal Issue: 2 Vol. 168; ISSN 0013-4651

Publisher:: IOP Publishing - The Electrochemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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