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Author:

Zhou, Jing-Yu (Zhou, Jing-Yu.) | Han, Zhi-Cheng (Han, Zhi-Cheng.) | Zhao, Shu (Zhao, Shu.) | Yang, Tao (Yang, Tao.) | Yan, Da-Zhou (Yan, Da-Zhou.) | Yu, Hai-Jun (Yu, Hai-Jun.)

Indexed by:

EI Scopus SCIE

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@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.

Keyword:

Single-atom catalysts MXene Density functional theory Non-noble metal Oxygen evolution reaction

Author Community:

  • [ 1 ] [Zhou, Jing-Yu]Beijing Univ Technol, Inst Adv Battery Mat & Devices, Coll Mat Sci & Engn, Beijing 100124, Peoples R China
  • [ 2 ] [Zhao, Shu]Beijing Univ Technol, Inst Adv Battery Mat & Devices, Coll Mat Sci & Engn, Beijing 100124, Peoples R China
  • [ 3 ] [Yu, Hai-Jun]Beijing Univ Technol, Inst Adv Battery Mat & Devices, Coll Mat Sci & Engn, Beijing 100124, Peoples R China
  • [ 4 ] [Zhou, Jing-Yu]Beijing Univ Technol, Key Lab Adv Funct Mat, Minist Educ, Beijing 100124, Peoples R China
  • [ 5 ] [Zhao, Shu]Beijing Univ Technol, Key Lab Adv Funct Mat, Minist Educ, Beijing 100124, Peoples R China
  • [ 6 ] [Yu, Hai-Jun]Beijing Univ Technol, Key Lab Adv Funct Mat, Minist Educ, Beijing 100124, Peoples R China
  • [ 7 ] [Han, Zhi-Cheng]China ENFI Engn Corp, Beijing 100038, Peoples R China
  • [ 8 ] [Yang, Tao]China ENFI Engn Corp, Beijing 100038, Peoples R China
  • [ 9 ] [Yan, Da-Zhou]China ENFI Engn Corp, Beijing 100038, Peoples R China
  • [ 10 ] [Han, Zhi-Cheng]Natl Engn Res Ctr Silicon Based Mat Mfg Technol, Luoyang 471000, Peoples R China
  • [ 11 ] [Yang, Tao]Natl Engn Res Ctr Silicon Based Mat Mfg Technol, Luoyang 471000, Peoples R China
  • [ 12 ] [Yan, Da-Zhou]Natl Engn Res Ctr Silicon Based Mat Mfg Technol, Luoyang 471000, Peoples R China

Reprint Author's Address:

  • [Zhao, Shu]Beijing Univ Technol, Inst Adv Battery Mat & Devices, Coll Mat Sci & Engn, Beijing 100124, Peoples R China;;[Zhao, Shu]Beijing Univ Technol, Key Lab Adv Funct Mat, Minist Educ, Beijing 100124, Peoples R China;;[Yan, Da-Zhou]China ENFI Engn Corp, Beijing 100038, Peoples R China;;[Yan, Da-Zhou]Natl Engn Res Ctr Silicon Based Mat Mfg Technol, Luoyang 471000, Peoples R China;;

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Source :

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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