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Updated: Mar 19, 2026

Tuning Oxide Properties by Oxygen Vacancy Control During Growth and Annealing
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Unraveling Fundamental Activity-Stability Relationships in Rutile Oxides.

Mikael Maraschin1, Joseph A Gauthier1

  • 1Department of Chemical Engineering, Texas Tech University, Lubbock, Texas 79409, United States.

The Journal of Physical Chemistry. C, Nanomaterials and Interfaces
|March 18, 2026
PubMed
Summary
This summary is machine-generated.

Predicting material stability for the oxygen evolution reaction (OER) is crucial. This study finds OER activity and stability are weakly correlated, with local atomic environments being key for material design.

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Area of Science:

  • Electrochemistry
  • Materials Science
  • Catalysis

Background:

  • The oxygen evolution reaction (OER) is vital for electrochemical applications.
  • Predicting material stability and degradation is challenging but critical for device longevity and economic viability.

Purpose of the Study:

  • Investigate the relationship between OER activity and aqueous stability in rutile oxides, focusing on iridium oxide (IrO2).
  • Identify key factors governing material stability to guide the design of more durable electrocatalysts.

Main Methods:

  • Calculated thermodynamic driving force for metal dissolution using a Born-Haber cycle.
  • Applied interpretable machine learning (PCA, symbolic regression) to analyze trends in rutile oxides.
  • Investigated doping effects on IrO2 stability and OER activity.

Main Results:

  • OER activity and surface stability descriptors showed weak correlation across rutile oxides.
  • Local atomic environment and electronic structure are more predictive of material stability than thermodynamic descriptors.
  • Doping IrO2 allowed tuning of active site stability largely independently of OER activity.

Conclusions:

  • Material stability in OER is not solely dictated by OER activity descriptors.
  • Local electronic and atomic structure are critical for predicting and enhancing material stability.
  • Insights enable targeted material design for improved corrosion resistance and long-term catalytic performance in OER.