Relative Efficacy of Co−X4 Embedded Graphene (X=N, S, B, and P) Electrocatalysts towards Hydrogen Evolution Reaction: Is Nitrogen Really the Best Choice? - Details

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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

Email：

zhongfangchen@gmail.com

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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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