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• W3020163571 abstract "Efficient electro-catalytic water-splitting technologies require suitable catalysts for the oxygen evolution reaction (OER). The development of novel catalysts could benefit from the achievement of a complete understanding of the reaction mechanism on iridium oxide (IrO2), an active catalyst material that is, however, too scarce for large-scale applications. Considerable insight has already been provided by operando X-ray absorption near-edge structure (XANES) experiments, which paved the way towards an atomistic description of the catalyst's evolution in a working environment. We combine here first-principles simulations augmented with a continuum description of the solvent and electrolyte to investigate the electrochemical stability of various IrO2 interfaces and to predict the XANES cross-section for selected terminations under realistic conditions of applied potential. The comparison of computed O K-edge XANES spectra to corresponding experiments supports the formation of electron-deficient surface oxygen species in the OER-relevant voltage regime. Furthermore, surface hydroxyl groups that are found to be stable up to ∼1 V are suggested to be progressively oxidized at larger potentials, giving rise to a shift in the Ir L3-edge cross-section that qualitatively agrees with measurements." @default.
• W3020163571 created "2020-05-01" @default.
• W3020163571 creator A5005167296 @default.
• W3020163571 creator A5052179039 @default.
• W3020163571 date "2020-01-01" @default.
• W3020163571 modified "2023-10-18" @default.
• W3020163571 title "<i>Operando</i> XANES from first-principles and its application to iridium oxide" @default.
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• W3020163571 doi "https://doi.org/10.1039/c9cp06726d" @default.
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• W3020163571 hasPublicationYear "2020" @default.
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