Data- and Theory-Guided Design of Dual-Role V-Doped RuO₂ for High-Performance Acidic Oxygen Evolution

Area of Science:

• Materials Science
• Electrochemistry
• Catalysis

Background:

• Developing efficient acidic oxygen evolution reaction (OER) catalysts is critical for advancing proton exchange membrane water electrolyzers (PEMWE).
• Existing monometallic catalysts often fall short of the required performance and stability.
• Ruthenium-based oxides are promising candidates, but optimizing their structure is key.

Purpose of the Study:

• To identify statistically significant trends in catalyst performance from a large dataset.
• To computationally screen potential dopants for ruthenium dioxide (RuO2) to improve OER activity.
• To synthesize and characterize the most promising doped catalyst and evaluate its performance in a PEMWE.

Main Methods:

• Statistical analysis of 718 reported OER catalysts.
• Microkinetic modeling to screen 20 metal dopants for RuO2.
• Synthesis and electrochemical characterization of vanadium-doped RuO2 (RV).
• Testing RV in a proton exchange membrane water electrolyzer (PEMWE) device.

Main Results:

• Multi-metal Ru-based oxides showed significantly better performance than monometallic ones.
• Vanadium was identified as a promising dopant via microkinetic modeling.
• Synthesized RV exhibited an ultralow overpotential (193 mV at 10 mA cm-2) and 3000 h stability.
• RV enabled a PEMWE to reach 1 A cm-2 at 1.725 V and operated for 140 h at 200 mA cm-2.

Conclusions:

• Vanadium doping in RuO2 enhances OER by increasing Lewis acidity for faster deprotonation and acting as a redox buffer against Ru over-oxidation.
• Data-driven and theory-guided catalyst screening accelerates the discovery of high-performance OER catalysts.
• This approach provides a pathway for developing advanced catalysts for efficient water electrolysis.