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author:

Ren, C. (Ren, C..) [1] | Wen, L. (Wen, L..) [2] | Magagula, S. (Magagula, S..) [3] | Jiang, Q. (Jiang, Q..) [4] | Lin, W. (Lin, W..) [5] | Zhang, Y. (Zhang, Y..) [6] | Chen, Z. (Chen, Z..) [7] | Ding, K. (Ding, K..) [8]

Indexed by:

Scopus

Abstract:

We perform first-principles calculations to investigate whether or not nitrogen is the best dopant in system of Co−X4 embedded graphene (X=N, S, B, and P) electrocatalysts towards hydrogen evolution reaction(HER). Our theoretical results reveal that N, S, B, and P-doped graphene can enhance the catalytic activity toward HER compared with the pristine graphene, and S doped graphene exhibits more favorable performance than N doped graphene, consistent with the experimental results. For the Co−X4 embedded graphene (X=N, S, B, and P), we predict that S may be a promising dopant in graphene supported single atom Co. The rather low hydrogen adsorption free energy (−0.07 eV) and activation energy barrier (0.78 eV) for the rate-determining step, the downshift of the d band center, the enhanced charge density of dz 2 orbital as well as the reduced work function are responsible for the unexpected activity of Co-S4 embedded graphene for HER. Overall, Co-S4 embedded graphene catalyst could be a good candidate for hydrogen evolution reaction. © 2019 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim

Keyword:

DFT computation; electrocatalysis; Hydrogen Evolution Reaction; single atom catalysts; two-dimensional material

Community:

  • [ 1 ] [Ren, C.]College of Chemistry Research Institute of Photocatalysis State Key Laboratory of Photocatalysis on Energy and Environment, Fuzhou University, Fujian, 350108, China
  • [ 2 ] [Ren, C.]Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Fujian, 361005, China
  • [ 3 ] [Wen, L.]College of Chemistry Research Institute of Photocatalysis State Key Laboratory of Photocatalysis on Energy and Environment, Fuzhou University, Fujian, 350108, China
  • [ 4 ] [Wen, L.]Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Fujian, 361005, China
  • [ 5 ] [Magagula, S.]College of Chemistry Institute for Functional Nanomaterials, University of Puerto Rico Rio Piedras Campus, San Juan, 00931, Puerto Rico
  • [ 6 ] [Jiang, Q.]College of Chemistry Research Institute of Photocatalysis State Key Laboratory of Photocatalysis on Energy and Environment, Fuzhou University, Fujian, 350108, China
  • [ 7 ] [Jiang, Q.]Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Fujian, 361005, China
  • [ 8 ] [Lin, W.]College of Chemistry Research Institute of Photocatalysis State Key Laboratory of Photocatalysis on Energy and Environment, Fuzhou University, Fujian, 350108, China
  • [ 9 ] [Lin, W.]Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Fujian, 361005, China
  • [ 10 ] [Zhang, Y.]College of Chemistry Research Institute of Photocatalysis State Key Laboratory of Photocatalysis on Energy and Environment, Fuzhou University, Fujian, 350108, China
  • [ 11 ] [Zhang, Y.]Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Fujian, 361005, China
  • [ 12 ] [Chen, Z.]College of Chemistry Institute for Functional Nanomaterials, University of Puerto Rico Rio Piedras Campus, San Juan, 00931, Puerto Rico
  • [ 13 ] [Ding, K.]College of Chemistry Research Institute of Photocatalysis State Key Laboratory of Photocatalysis on Energy and Environment, Fuzhou University, Fujian, 350108, China
  • [ 14 ] [Ding, K.]Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Fujian, 361005, China

Reprint 's Address:

  • [Chen, Z.]College of Chemistry Institute for Functional Nanomaterials, University of Puerto Rico Rio Piedras CampusPuerto Rico

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Source :

ChemCatChem

ISSN: 1867-3880

Year: 2020

Issue: 2

Volume: 12

Page: 536-543

5 . 6 8 6

JCR@2020

3 . 8 0 0

JCR@2023

ESI HC Threshold:160

JCR Journal Grade:2

CAS Journal Grade:3

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count: 34

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 2

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