• Complex
  • Title
  • Keyword
  • Abstract
  • Scholars
  • Journal
  • ISSN
  • Conference
成果搜索

author:

Ren, Chunjin (Ren, Chunjin.) [1] | Wen, Lu (Wen, Lu.) [2] | Magagula, Saneliswa (Magagula, Saneliswa.) [3] | Jiang, Qianyu (Jiang, Qianyu.) [4] | Lin, Wei (Lin, Wei.) [5] (Scholars:林伟) | Zhang, Yongfan (Zhang, Yongfan.) [6] (Scholars:章永凡) | Chen, Zhongfang (Chen, Zhongfang.) [7] | Ding, Kaining (Ding, Kaining.) [8] (Scholars:丁开宁)

Indexed by:

EI Scopus SCIE

Abstract:

We perform first-principles calculations to investigate whether or not nitrogen is the best dopant in system of Co-X-4 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-X-4 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 d(z)(2) orbital as well as the reduced work function are responsible for the unexpected activity of Co-S-4 embedded graphene for HER. Overall, Co-S-4 embedded graphene catalyst could be a good candidate for hydrogen evolution reaction.

Keyword:

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

Community:

  • [ 1 ] [Ren, Chunjin]Fuzhou Univ, Res Inst Photocatalysis, Coll Chem, State Key Lab Photocatalysis Energy & Environm, Fuzhou 350108, Fujian, Peoples R China
  • [ 2 ] [Wen, Lu]Fuzhou Univ, Res Inst Photocatalysis, Coll Chem, State Key Lab Photocatalysis Energy & Environm, Fuzhou 350108, Fujian, Peoples R China
  • [ 3 ] [Jiang, Qianyu]Fuzhou Univ, Res Inst Photocatalysis, Coll Chem, State Key Lab Photocatalysis Energy & Environm, Fuzhou 350108, Fujian, Peoples R China
  • [ 4 ] [Lin, Wei]Fuzhou Univ, Res Inst Photocatalysis, Coll Chem, State Key Lab Photocatalysis Energy & Environm, Fuzhou 350108, Fujian, Peoples R China
  • [ 5 ] [Zhang, Yongfan]Fuzhou Univ, Res Inst Photocatalysis, Coll Chem, State Key Lab Photocatalysis Energy & Environm, Fuzhou 350108, Fujian, Peoples R China
  • [ 6 ] [Ding, Kaining]Fuzhou Univ, Res Inst Photocatalysis, Coll Chem, State Key Lab Photocatalysis Energy & Environm, Fuzhou 350108, Fujian, Peoples R China
  • [ 7 ] [Ren, Chunjin]Fujian Prov Key Lab Theoret & Computat Chem, Xiamen 361005, Fujian, Peoples R China
  • [ 8 ] [Wen, Lu]Fujian Prov Key Lab Theoret & Computat Chem, Xiamen 361005, Fujian, Peoples R China
  • [ 9 ] [Jiang, Qianyu]Fujian Prov Key Lab Theoret & Computat Chem, Xiamen 361005, Fujian, Peoples R China
  • [ 10 ] [Lin, Wei]Fujian Prov Key Lab Theoret & Computat Chem, Xiamen 361005, Fujian, Peoples R China
  • [ 11 ] [Zhang, Yongfan]Fujian Prov Key Lab Theoret & Computat Chem, Xiamen 361005, Fujian, Peoples R China
  • [ 12 ] [Ding, Kaining]Fujian Prov Key Lab Theoret & Computat Chem, Xiamen 361005, Fujian, Peoples R China
  • [ 13 ] [Magagula, Saneliswa]Univ Puerto Rico, Coll Chem, Inst Funct Nanomat, Rio Piedras Campus, San Juan, PR 00931 USA
  • [ 14 ] [Chen, Zhongfang]Univ Puerto Rico, Coll Chem, Inst Funct Nanomat, Rio Piedras Campus, San Juan, PR 00931 USA

Reprint 's Address:

  • 丁开宁

    [Ding, Kaining]Fuzhou Univ, Res Inst Photocatalysis, Coll Chem, State Key Lab Photocatalysis Energy & Environm, Fuzhou 350108, Fujian, Peoples R China;;[Ding, Kaining]Fujian Prov Key Lab Theoret & Computat Chem, Xiamen 361005, Fujian, Peoples R China;;[Chen, Zhongfang]Univ Puerto Rico, Coll Chem, Inst Funct Nanomat, Rio Piedras Campus, San Juan, PR 00931 USA

Show more details

Related Keywords:

Source :

CHEMCATCHEM

ISSN: 1867-3880

Year: 2019

Issue: 2

Volume: 12

Page: 536-543

4 . 8 5 3

JCR@2019

3 . 8 0 0

JCR@2023

ESI Discipline: CHEMISTRY;

ESI HC Threshold:184

JCR Journal Grade:2

CAS Journal Grade:3

Cited Count:

WoS CC Cited Count: 40

SCOPUS Cited Count: 34

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 3

Online/Total:154/10000544
Address:FZU Library(No.2 Xuyuan Road, Fuzhou, Fujian, PRC Post Code:350116) Contact Us:0591-22865326
Copyright:FZU Library Technical Support:Beijing Aegean Software Co., Ltd. 闽ICP备05005463号-1