Descriptor-Driven Designed FeCoNiMoV High-Entropy Alloys for Exceptional Oxygen Evolution Activity
Hangyu Wang, Zhu Qianxi, Kaiwen Zheng, Wang Gao, Qing Jiang
Abstract
The oxygen evolution reaction (OER) generally relies on scarce noble electrocatalysts with low activity and stability. High-entropy alloys (HEAs) offer compositional flexibility to overcome these limitations; however, rational design principles and scalable synthesis methods are still lacking. Herein, we propose a strategy with descriptor-guided screening and core–shell metal–organic framework pyrolysis for developing FeCoNi-based HEA catalysts. The obtained FeCoNiMoV HEA catalysts achieve an exceptionally low overpotential in alkaline media (212 mV at 10 mA/cm 2 ), with an ultralow Tafel slope (41.33 mV/dec) and excellent long-term stability. Our theoretical-experimental-combined scheme further reveals that the preferential trace leaching of V/Mo from FeCoNiMoV triggers the surface reconstruction, leading to the formation of active high-valence Ni/Co species and enabling dual-pathway activation. Our study not only reveals the catalytic mechanism of HEAs in the OER but also establishes a universal design framework for accelerating the development of HEA catalysts.