Theoretical insights into efficient oxygen evolution reaction using non-noble metal single-atom catalysts on W₂CO₂ MXene

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@W₂CO₂, Rh@W₂CO₂ and Pt@W₂CO₂, displaying remarkably low overpotentials. The catalytic activity of TM@W₂CO₂ SACs exhibited a robust correlation with surface properties, particularly the d-band center index and surface work function. Moreover, Ni@W₂CO₂, Rh@W₂CO₂ and Pt@W₂CO₂ emerged as promising candidates for OER and oxygen reduction reaction (ORR) bifunctional catalysis, while Pt@W₂CO₂ and Rh@W₂CO₂ 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.