Density Functional Theory Study of Single-Atom V, Nb, and Ta Catalysts on Graphene and Carbon Nitride for Selective Nitrogen Reduction - Details

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Abstract：

Electrocatalytic　nitrogen　fixation　using　single-atom　catalysts　(SACs)　offers　a　promising　strategy　for　the　sustainable　production　of　NH3.　On　the　basis　of　density　functional　theory,　we　systematically　explored　the　potential　for　N2　electroreduction　of　single-atom　catalysts　(SACs)　covering　V,　Nb,　and　Ta　transition　metal　(TM)　centers　supported　by　graphene　and　g-C3N4　substrates.　The　single　Nb-atom　embedded　on　g-C3N4　nanosheet　possesses　outstanding　nitrogen　reduction　reaction　(NRR)　catalytic　activity　and　exhibits　better　performance　than　graphene　with　a　considerably　smaller　maximum　ΔG　value　(0.05　eV).　The　single　Nb　atom　on　g-C3N4　with　more　negative　valence　provides　structural　advantages　for　hosting　empty　d-orbitals　for　strong　N2　and　N2H　adsorption,　as　well　as　more　single　d-electrons　to　further　promote　back-donation　to　activate　the　NN　triple　bond.　This　work　may　be　helpful　in　developing　more　effective　TM-based　SACs　for　N2　reduction　through　varying　substrate　effect　toward　the　same　single-atom　catalysts.　©　2020　American　Chemical　Society.

Keyword：

density functional; nitrogen reduction; single-atom catalysts; transition metal; 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, Fuzhou, Fujian, 350108, China
[ 2 ] [Jiang, Q.]College of Chemistry, Research Institute of Photocatalysis, State Key Laboratory of Photocatalysis on Energy and Environment, Fuzhou University, Fuzhou, Fujian, 350108, China
[ 3 ] [Lin, W.]College of Chemistry, Research Institute of Photocatalysis, State Key Laboratory of Photocatalysis on Energy and Environment, Fuzhou University, Fuzhou, Fujian, 350108, China
[ 4 ] [Zhang, Y.]College of Chemistry, Research Institute of Photocatalysis, State Key Laboratory of Photocatalysis on Energy and Environment, Fuzhou University, Fuzhou, Fujian, 350108, China
[ 5 ] [Huang, S.]College of Chemistry, Research Institute of Photocatalysis, State Key Laboratory of Photocatalysis on Energy and Environment, Fuzhou University, Fuzhou, Fujian, 350108, China
[ 6 ] [Ding, K.]College of Chemistry, Research Institute of Photocatalysis, State Key Laboratory of Photocatalysis on Energy and Environment, Fuzhou University, Fuzhou, Fujian, 350108, China
[ 7 ] [Ding, K.]College of Chemistry, Fujian Provincial Key Laboratory of Electrochemical Energy Storage Materials, Fuzhou University, Fuzhou, Fujian, 350108, China

Reprint 's Address：

[Ding, K.]College of Chemistry, Research Institute of Photocatalysis, State Key Laboratory of Photocatalysis on Energy and Environment, Fuzhou UniversityChina

Email：

dknfzu@fzu.edu.cn

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Source ：

ACS Applied Nano Materials

ISSN： 2574-0970

Year： 2020

Issue： 6

Volume： 3

Page： 5149-5159

5 . 0 9 7

JCR@2020

5 . 3 0 0

JCR@2023

ESI HC Threshold：196

JCR Journal Grade：2

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WoS CC Cited Count：

SCOPUS Cited Count： 61

ESI Highly Cited Papers on the List： 0 Unfold All

WanFang Cited Count：

Chinese Cited Count：

30 Days PV： 1

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