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Operando XANES from first-principles and its application to iridium oxide.

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Understanding iridium oxide (IrO2) electrocatalysis for water splitting is key. This study combines simulations and X-ray experiments to reveal surface oxygen species and hydroxyl group oxidation during the oxygen evolution reaction (OER) on IrO2 catalysts.

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Area of Science:

  • Materials Science
  • Electrochemistry
  • Computational Chemistry

Background:

  • Efficient electro-catalytic water splitting is crucial for sustainable energy technologies.
  • Iridium oxide (IrO2) is an active but scarce catalyst for the oxygen evolution reaction (OER).
  • Understanding the OER mechanism on IrO2 requires atomistic insights into its working environment.

Purpose of the Study:

  • To investigate the electrochemical stability of IrO2 interfaces.
  • To predict X-ray absorption near-edge structure (XANES) cross-sections under realistic conditions.
  • To elucidate the OER mechanism on IrO2 at an atomistic level.

Main Methods:

  • First-principles simulations combined with continuum solvent/electrolyte models.
  • Operando X-ray absorption near-edge structure (XANES) experiments.
  • Analysis of O K-edge and Ir L3-edge XANES spectra.

Main Results:

  • Computed O K-edge XANES spectra support the formation of electron-deficient surface oxygen species.
  • Surface hydroxyl groups are stable up to ~1 V and then oxidize.
  • A shift in the Ir L3-edge cross-section agrees with experimental observations.

Conclusions:

  • The study provides atomistic insights into the OER mechanism on IrO2.
  • Simulations combined with experimental data enhance understanding of catalyst behavior.
  • This work contributes to the rational design of novel OER catalysts.