Efficient electrochemical CO2 reduction on C2N monolayer supported transition metals trimer catalysts: A DFT study - Details

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The　capture　and　catalytic　conversion　of　CO2　into　value-added　chemicals　is　a　promising　and　sustainable　approach　to　resolve　the　increasingly　severe　global　warming　and　energy　crisis.　However,　the　catalytic　efficiency　for　CO2　reduction　is　seriously　restricted　by　the　free　energy　changes　of　the　intermediate　reaction.　Herein,　using　density　functional　theory　(DFT),　the　electrocatalytic　CO2　reduction　reaction　(CRR)　was　applied　towards　making　C1　products　(CO,　HCOOH,　CH3OH,　HCHO,　and　CH4)　on　monolayer　C2N　frameworks　with　M3　(M　=　Fe,　Co,　Ni,　Cu)　metal　clusters　introduction.　Analyses　of　the　adsorption　configurations　and　electronic　structures　suggested　that　CO2　could　be　chemically　adsorbed　on　Fe3@C2N,　Co3@C2N,　Ni3@C2N　and　Cu3@C2N.　The　H2　evolution　reaction　(HER),　as　a　suppression　of　CRR,　was　investigated,　and　results　showed　that　the　CRR　selectivity　of　Fe3@C2N,　Co3@C2N,　Ni3@C2N　and　Cu3@C2N　is　higher　than　that　of　HER.　The　CRR　reaction　produces　different　C1　products　in　different　reaction　paths　due　to　proton　transfer　on　Fe3@C2N,　Co3@C2N,　Ni3@C2N　and　Cu3@C2N.　Free　energy　profiles　demonstrate　that　Cu3@C2N　and　Co3@C2N　were　identified　to　be　effective　in　catalyzing　CRR　with　lowered　overpotentials　(0.51　V-0.67　V).　©　2021　Elsevier　B.V.

Keyword：

Carbon dioxide Copper compounds Density functional theory Electronic structure Energy policy Free energy Global warming Iron compounds Monolayers Nickel compounds Reaction intermediates Reduction Transition metals

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[ 1 ] [Zha, Wenying]Fujian Key Laboratory of Functional Marine Sensing Materials, Institute of Oceanography, Minjiang University, Fuzhou; 350108, China
[ 2 ] [Zha, Wenying]State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou; 350108, China
[ 3 ] [Liu, Diwen]School of Materials and Chemical Engineering, Pingxiang University, Pingxiang; 337055, China
[ 4 ] [Ma, Zuju]School of Environmental and Materials Engineering, Yantai University, Yantai; 264005, China
[ 5 ] [Wang, Yizhang]Fujian Key Laboratory of Functional Marine Sensing Materials, Institute of Oceanography, Minjiang University, Fuzhou; 350108, China
[ 6 ] [Wang, Yizhang]State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou; 350108, China
[ 7 ] [Wei, Yiongcong]State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou; 350108, China
[ 8 ] [Ma, Xiongfong]State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou; 350108, China
[ 9 ] [Wang, Lele]State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou; 350108, China
[ 10 ] [Zhang, Qiqi]Fujian Key Laboratory of Functional Marine Sensing Materials, Institute of Oceanography, Minjiang University, Fuzhou; 350108, China
[ 11 ] [Zhang, Qiqi]State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou; 350108, China
[ 12 ] [Lou, BenYong]Fujian Key Laboratory of Functional Marine Sensing Materials, Institute of Oceanography, Minjiang University, Fuzhou; 350108, China
[ 13 ] [Yuan, Rusheng]State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou; 350108, China
[ 14 ] [Fu, Xianzhi]State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou; 350108, China
[ 15 ] [Sa, Rongjian]Fujian Key Laboratory of Functional Marine Sensing Materials, Institute of Oceanography, Minjiang University, Fuzhou; 350108, China

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Source ：

Applied Surface Science

ISSN： 0169-4332

Year： 2021

Volume： 564

7 . 3 9 2

JCR@2021

6 . 3 0 0

JCR@2023

ESI HC Threshold：142

JCR Journal Grade：1

CAS Journal Grade：1

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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： 1

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