Data‐ and Theory‐Guided Design of Dual‐Role V‐Doped RuO ₂ for High‐Performance Acidic Oxygen Evolution

Abstract

ABSTRACT Developing efficient acidic oxygen evolution reaction (OER) catalysts is crucial for proton exchange membrane water electrolyzers (PEMWE). By mining a dataset of 718 reported catalysts, we statistically identified that multi‐metal Ru‐based oxides significantly outperform monometallic counterparts (median overpotential: 210 vs. 283 mV). Guided by this insight, microkinetic modeling screened 20 metal dopants, pinpointing vanadium as a promising candidate. The synthesized V‐doped RuO 2 (RV) exhibits an ultralow overpotential of 193 ± 1 mV at 10 mA cm −2 and robust stability for 3000 h. In a practical PEMWE device, RV achieves an industrial current density of 1 A cm −2 at only 1.725 V and sustains operation for 140 h at 200 mA cm −2 . Mechanistic studies reveal that V‐doping plays a dual role in RuO 2 . It induces Lewis acidic Ru sites to accelerate deprotonation kinetics, while simultaneously acting as a dynamic redox buffer to prevent Ru over‐oxidation. This work shows how data‐ and theory‐guided screening, combined with mechanistic investigation, can accelerate the discovery and understanding of high‐performance RuO 2 ‐based acidic OER catalysts.