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Author:

Liang, Hongxing (Liang, Hongxing.) | Liu, Peng-Fei (Liu, Peng-Fei.) | Xu, Min (Xu, Min.) | Li, Haotong (Li, Haotong.) | Asselin, Edouard (Asselin, Edouard.)

Indexed by:

EI Scopus SCIE

Abstract:

Screening promising hydrogen evolution reaction (HER) electrocatalysts for water splitting is crucial for the industrial scalability of sustainable energy storage. As HER catalysts, two-dimensional (2D) MXenes are promising substitution materials for platinum. Tuning the surface termination and loading a single atom can help to improve the electrocatalytic performance of 2D MXenes. We utilized density functional theory (DFT) calculations to explore the catalyst activity, thermal stability, and dynamic stability of 2D single atom-loaded MXenes with surface terminations. We demonstrate that 21 uninvestigated 2D single-atom MXene catalysts, among 264 promising candidates, show an electrocatalytic activity surpassing that of platinum. Among the 21 most promising HER catalysts, 7 (Ti3C2I2-Ir, Ti3C2Br2-Cu, Ti3C2Br2-Pt, Ti3C2Cl2-Cu, Ti3C2Cl2-Pt, Ti3C2Se2-Au, and Ti3C2Te2-Nb) are dynamically and thermally stable. Furthermore, machine learning tools predicted the catalyst activity and thermal stability using elemental properties that are easily available in chemical data repositories.

Keyword:

surface termination hydrogen evolution reaction electrocatalysis single atom

Author Community:

  • [ 1 ] [Liang, Hongxing]Beijing Univ Technol, Mat & Mfg Dept, Beijing 100021, Peoples R China
  • [ 2 ] [Liang, Hongxing]Univ British Columbia, Dept Mat Engn, Vancouver, BC, Canada
  • [ 3 ] [Xu, Min]Univ British Columbia, Dept Mat Engn, Vancouver, BC, Canada
  • [ 4 ] [Asselin, Edouard]Univ British Columbia, Dept Mat Engn, Vancouver, BC, Canada
  • [ 5 ] [Liu, Peng-Fei]Chinese Acad Sci, Inst High Energy Phys, Beijing 100094, Peoples R China
  • [ 6 ] [Liu, Peng-Fei]Spallat Neutron Source Sci Ctr, Dongguan, Peoples R China
  • [ 7 ] [Li, Haotong]Anhui Univ Technol, Dept Mat Sci & Engn, Maanshan, Peoples R China

Reprint Author's Address:

  • [Liang, Hongxing]Beijing Univ Technol, Mat & Mfg Dept, Beijing 100021, Peoples R China;;[Liu, Peng-Fei]Chinese Acad Sci, Inst High Energy Phys, Beijing 100094, Peoples R China;;

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Source :

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

ISSN: 0020-7608

Year: 2022

Issue: 6

Volume: 123

2 . 2

JCR@2022

2 . 2 0 0

JCR@2022

ESI Discipline: CHEMISTRY;

ESI HC Threshold:53

JCR Journal Grade:2

CAS Journal Grade:3

Cited Count:

WoS CC Cited Count: 7

SCOPUS Cited Count: 7

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 1

Affiliated Colleges:

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