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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.
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RARE METALS
ISSN: 1001-0521
Year: 2024
Issue: 10
Volume: 43
Page: 5082-5094
8 . 8 0 0
JCR@2022
Cited Count:
WoS CC Cited Count: 6
SCOPUS Cited Count: 6
ESI Highly Cited Papers on the List: 0 Unfold All
WanFang Cited Count:
Chinese Cited Count:
30 Days PV: 5
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