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author:

Liu, B. (Liu, B..) [1] | Chen, Z. (Chen, Z..) [2] | Xiong, R. (Xiong, R..) [3] | Yang, X. (Yang, X..) [4] | Zhang, Y. (Zhang, Y..) [5] | Xie, T. (Xie, T..) [6] | Wen, C. (Wen, C..) [7] | Sa, B. (Sa, B..) [8]

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Abstract:

Two-dimensional electride Ca2N has strong electron transfer ability and low work function, which is a potential candidate for hydrogen evolution reaction (HER) catalyst. In this work, based on density functional theory calculations, we adopt two strategies to improve the HER catalytic activity of Ca2N monolayer: introducing Ca or N vacancy and doping transition metal atoms (TM, refers to Ti, V, Cr, Mn, Fe, Zr, Nb, Mo, Ru, Hf, Ta and W). Interestingly, the Gibbs free energy ΔGH∗ of Ca2N monolayer after introducing N vacancy is reduced to -0.146 eV, showing good HER catalytic activity. It is highlighted that, the HER catalytic activity of Ca2N monolayer can be further enhanced with TM doping, the Gibbs free energy ΔGH∗ of single Mo and double Mn doped Ca2N are predicted to be 0.119 and 0.139 eV, respectively. The present results will provide good theoretical guidance for the HER catalysis applications of two-dimensional electride Ca2N monolayer. © 2023

Keyword:

Ca2N Density functional theory calculations Hydrogen evolution reaction Transition metal doping Two-dimensional electride

Community:

  • [ 1 ] [Liu B.]Multiscale Computational Materials Facility, Key Laboratory of Eco-materials Advanced Technology, College of Materials Science and Engineering, Fuzhou University, Fuzhou, 350100, China
  • [ 2 ] [Chen Z.]Multiscale Computational Materials Facility, Key Laboratory of Eco-materials Advanced Technology, College of Materials Science and Engineering, Fuzhou University, Fuzhou, 350100, China
  • [ 3 ] [Xiong R.]Multiscale Computational Materials Facility, Key Laboratory of Eco-materials Advanced Technology, College of Materials Science and Engineering, Fuzhou University, Fuzhou, 350100, China
  • [ 4 ] [Yang X.]College of Environmental Science and Engineering, Fujian Key Laboratory of Pollution Control & Resource Reuse, Fujian Normal University, Fuzhou, 350007, China
  • [ 5 ] [Zhang Y.]College of Materials, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen University, Xiamen, 361005, China
  • [ 6 ] [Xie T.]Multiscale Computational Materials Facility, Key Laboratory of Eco-materials Advanced Technology, College of Materials Science and Engineering, Fuzhou University, Fuzhou, 350100, China
  • [ 7 ] [Wen C.]Multiscale Computational Materials Facility, Key Laboratory of Eco-materials Advanced Technology, College of Materials Science and Engineering, Fuzhou University, Fuzhou, 350100, China
  • [ 8 ] [Sa B.]Multiscale Computational Materials Facility, Key Laboratory of Eco-materials Advanced Technology, College of Materials Science and Engineering, Fuzhou University, Fuzhou, 350100, China

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Source :

Chinese Chemical Letters

ISSN: 1001-8417

Year: 2023

Issue: 6

Volume: 34

9 . 4

JCR@2023

9 . 4 0 0

JCR@2023

ESI HC Threshold:39

JCR Journal Grade:1

CAS Journal Grade:2

Cited Count:

WoS CC Cited Count: 0

SCOPUS Cited Count: 8

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 2

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