Atomic Doping of Sr–Co–Ni on Tungsten Carbide Electrocatalyst for Synergistically Enhanced Water Splitting Performance

Electrocatalysts play a pivotal role in the quest for renewable hydrogen energy via water electrolysis. This study presents a novel approach to synthesizing atomically doped Sr, Co, and Ni atoms onto tungsten carbide (WxC) via van der Waals interactions. Through systematic first-principles calculations, we investigate the intricate interplay of s-d orbital coupling among Sr, Co, and Ni atoms, revealing their profound impact on the electronic structure of WxC. This reveals that the addition of Sr to Co and Ni atoms decreases the absorption energy of the intermediate, which enhances catalytic activity at the Co and Ni sites. It demonstrates the strategy of ultralow loading of Sr atoms onto nonprecious transition metals, reducing the energy barrier for the OER (overpotential of 300 mV) and enhancing HER performance (125 mV at 10 mA cm-2), with stability maintained for 60 h. These findings underscore the potential of atomically engineered electrocatalysts in advancing sustainable hydrogen production.