Theoretical insights into efficient oxygen evolution reaction using non‐noble metal single‐atom catalysts on W <sub>2</sub> CO <sub>2</sub> MXene
Zhou Jing-yu, Zhi-Cheng Han, Shu Zhao, Tao Yang, Da-Zhou Yan, Haijun Yu
Abstract
Abstract The pursuit of highly active oxygen evolution reaction (OER) catalysts, especially those free of noble metals, is a focal point in fuel cell research. Utilizing extensive density functional theory calculations, this study designed and evaluated the activity and stability of single‐atom catalysts (SACs) composed of 3d, 4d and 5d transition metals supported on tungsten‐based MXene for OER applications. Results highlighted the exceptional OER performance of Ni@W 2 CO 2 , Rh@W 2 CO 2 and Pt@W 2 CO 2 , displaying remarkably low overpotentials. The catalytic activity of TM@W 2 CO 2 SACs exhibited a robust correlation with surface properties, particularly the d‐band center index and surface work function. Moreover, Ni@W 2 CO 2 , Rh@W 2 CO 2 and Pt@W 2 CO 2 emerged as promising candidates for OER and oxygen reduction reaction (ORR) bifunctional catalysis, while Pt@W 2 CO 2 and Rh@W 2 CO 2 showed high potential for OER and hydrogen evolution reaction (HER) bifunctional catalysis. The effectiveness of tungsten‐based MXene as a substrate for non‐noble‐metal SACs marks a breakthrough in OER catalyst design, driving advancements towards sustainable energy solutions and addressing critical challenges in energy conversion and storage.