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author:

Zha, Wenying (Zha, Wenying.) [1] | Liu, Diwen (Liu, Diwen.) [2] | Ma, Zuju (Ma, Zuju.) [3] | Wang, Yizhang (Wang, Yizhang.) [4] | Wei, Yiongcong (Wei, Yiongcong.) [5] | Ma, Xiongfong (Ma, Xiongfong.) [6] | Wang, Lele (Wang, Lele.) [7] | Zhang, Qiqi (Zhang, Qiqi.) [8] | Lou, BenYong (Lou, BenYong.) [9] | Yuan, Rusheng (Yuan, Rusheng.) [10] (Scholars:员汝胜) | Fu, Xianzhi (Fu, Xianzhi.) [11] (Scholars:付贤智) | Sa, Rongjian (Sa, Rongjian.) [12]

Indexed by:

EI SCIE

Abstract:

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 C-1 products (CO, HCOOH, CH3OH, HCHO, and CH4) on monolayer C2N frameworks with M-3 (M = Fe, Co, Ni, Cu) metal clusters introduction. Analyses of the adsorption configurations and electronic structures suggested that CO2 could be chemically adsorbed on Fe-3@C2N, Co-3@C2N, Ni-3@C2N and Cu-3@C2N. The H-2 evolution reaction (HER), as a suppression of CRR, was investigated, and results showed that the CRR selectivity of Fe-3@C2N, Co-3@C2N, Ni-3@C2N and Cu-3@C2N is higher than that of HER. The CRR reaction produces different C-1 products in different reaction paths due to proton transfer on Fe-3@C2N, Co-3@C2N, Ni-3@C2N and Cu-3@C2N. Free energy profiles demonstrate that Cu-3@C2N and Co-3@C2N were identified to be effective in catalyzing CRR with lowered overpotentials (0.51 V-0.67 V).

Keyword:

C2N monolayer CO2 reduction reaction Density functional theory Transition metal doped

Community:

  • [ 1 ] [Zha, Wenying]Minjiang Univ, Inst Oceanog, Fujian Key Lab Funct Marine Sensing Mat, Fuzhou 350108, Peoples R China
  • [ 2 ] [Wang, Yizhang]Minjiang Univ, Inst Oceanog, Fujian Key Lab Funct Marine Sensing Mat, Fuzhou 350108, Peoples R China
  • [ 3 ] [Zhang, Qiqi]Minjiang Univ, Inst Oceanog, Fujian Key Lab Funct Marine Sensing Mat, Fuzhou 350108, Peoples R China
  • [ 4 ] [Lou, BenYong]Minjiang Univ, Inst Oceanog, Fujian Key Lab Funct Marine Sensing Mat, Fuzhou 350108, Peoples R China
  • [ 5 ] [Sa, Rongjian]Minjiang Univ, Inst Oceanog, Fujian Key Lab Funct Marine Sensing Mat, Fuzhou 350108, Peoples R China
  • [ 6 ] [Zha, Wenying]Fuzhou Univ, Coll Chem, State Key Lab Photocatalysis Energy & Environm, Fuzhou 350108, Peoples R China
  • [ 7 ] [Wang, Yizhang]Fuzhou Univ, Coll Chem, State Key Lab Photocatalysis Energy & Environm, Fuzhou 350108, Peoples R China
  • [ 8 ] [Wei, Yiongcong]Fuzhou Univ, Coll Chem, State Key Lab Photocatalysis Energy & Environm, Fuzhou 350108, Peoples R China
  • [ 9 ] [Ma, Xiongfong]Fuzhou Univ, Coll Chem, State Key Lab Photocatalysis Energy & Environm, Fuzhou 350108, Peoples R China
  • [ 10 ] [Wang, Lele]Fuzhou Univ, Coll Chem, State Key Lab Photocatalysis Energy & Environm, Fuzhou 350108, Peoples R China
  • [ 11 ] [Zhang, Qiqi]Fuzhou Univ, Coll Chem, State Key Lab Photocatalysis Energy & Environm, Fuzhou 350108, Peoples R China
  • [ 12 ] [Yuan, Rusheng]Fuzhou Univ, Coll Chem, State Key Lab Photocatalysis Energy & Environm, Fuzhou 350108, Peoples R China
  • [ 13 ] [Fu, Xianzhi]Fuzhou Univ, Coll Chem, State Key Lab Photocatalysis Energy & Environm, Fuzhou 350108, Peoples R China
  • [ 14 ] [Liu, Diwen]Pingxiang Univ, Sch Mat & Chem Engn, Pingxiang 337055, Peoples R China
  • [ 15 ] [Ma, Zuju]Yantai Univ, Sch Environm & Mat Engn, Yantai 264005, Peoples R China

Reprint 's Address:

  • 员汝胜

    [Sa, Rongjian]Minjiang Univ, Inst Oceanog, Fujian Key Lab Funct Marine Sensing Mat, Fuzhou 350108, Peoples R China;;[Yuan, Rusheng]Fuzhou Univ, Coll Chem, State Key Lab Photocatalysis Energy & Environm, Fuzhou 350108, Peoples R 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 Discipline: MATERIALS SCIENCE;

ESI HC Threshold:142

JCR Journal Grade:1

CAS Journal Grade:1

Cited Count:

WoS CC Cited Count: 28

SCOPUS Cited Count: 27

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 0

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