On the Role of Interfacial Water Dynamics for Electrochemical Stability of RuO 2 and IrO 2

Evazzade, Iman; Zagalskaya, Alexandra; Alexandrov, Vitaly

doi:10.1002/cctc.202200932

On the Role of Interfacial Water Dynamics for Electrochemical Stability of RuO ₂ and IrO ₂

Journal Article · Tue Oct 18 00:00:00 EDT 2022 · ChemCatChem

DOI:https://doi.org/10.1002/cctc.202200932· OSTI ID:1893778

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Department of Chemical and Biomolecular Engineering University of Nebraska-Lincoln Lincoln Nebraska 68588 United States
Department of Chemical and Biomolecular Engineering University of Nebraska-Lincoln Lincoln Nebraska 68588 United States, Quantum Simulations Group, Materials Science Division Lawrence Livermore National Laboratory 7000 East Ave., Livermore California 94550 United States
Department of Chemical and Biomolecular Engineering University of Nebraska-Lincoln Lincoln Nebraska 68588 United States, Nebraska Center for Materials and Nanoscience University of Nebraska-Lincoln, Lincoln Nebraska 68588 United States

Abstract

Based on the coincident onsets of oxygen evolution reaction (OER) and metal dissolution for many metal‐oxide catalysts it was suggested that OER triggers dissolution. It is believed that both processes share common intermediates, yet exact mechanistic details remain largely unknown. For example, there is still no clear understanding as to why rutile IrO ₂ exhibits such an exquisite stability among water‐splitting electrocatalysts. Here, we employ density functional theory calculations to analyze interactions between water and the (110) surface of rutile RuO ₂ and IrO ₂ as a response to oxygen evolution involving lattice oxygen species. We observe that these oxides display qualitatively different interfacial behavior that should have important implications for their electrochemical stability. Specifically, it is found that IrO ₂ (110) becomes further stabilized under OER conditions due to the tendency to form highly stable low oxidation state Ir(III) species. In contrast, Ru species at RuO ₂ (110) are prone to facile reoxidation by solution water. This should facilitate the formation of high Ru oxidation state intermediates (>IV) accelerating surface restructuring and metal dissolution.

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Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1893778

Alternate ID(s):: OSTI ID: 1897547

Journal Information:: ChemCatChem, Journal Name: ChemCatChem Journal Issue: 21 Vol. 14; ISSN 1867-3880

Publisher:: Wiley Blackwell (John Wiley & Sons)Copyright Statement

Country of Publication:: Germany

Language:: English

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