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author:

Liu, Di (Liu, Di.) [1] | Zhao, Jia (Zhao, Jia.) [2] | Kong, Youchao (Kong, Youchao.) [3] | Ai, Haoqiang (Ai, Haoqiang.) [4] | Bai, Haoyun (Bai, Haoyun.) [5] | Leong, Chon Chio (Leong, Chon Chio.) [6] | Lo, Kin Ho (Lo, Kin Ho.) [7] | Wang, Shuangpeng (Wang, Shuangpeng.) [8] | Ip, Weng Fai (Ip, Weng Fai.) [9] | Lin, Sen (Lin, Sen.) [10] (Scholars:林森) | Pan, Hui (Pan, Hui.) [11]

Indexed by:

EI Scopus SCIE

Abstract:

Carbon neutrality has drawn increasing attention for realizing the carbon cyclization and reducing the greenhouse effect. Although the C1 products, such as CO, can be achieved with a high Faraday efficiency, the targeted production of C2 fuels as well as the mechanism have not been systematically investigated. In this work, we carry out a first-principles study to screen dual-atom catalysts (DACs) for producing C2 fuels through the electrocatalytic carbon monoxide reduction reaction (e-CORR). We find that methanol, ethanol and ethylene can be produced on both DAC-Co and DAC-Cu, while acetate can be achieved on DAC-Cu only. Importantly, methanol and ethylene are preferred on DAC-Co, while acetate and ethylene on DAC-Cu. Furthermore, we show that the explicit solvent can enhance the adsorption and influence the protonation steps, which subsequently affects the protonation and dimerization behavior as well as the performance and selectivity of e-CORR on DACs. We further demonstrate that the C-C coupling is easy to be formed and stabilized if the Integrated Crystal Orbital Hamilton Population (ICOHP) is low because of the low energy barrier. Our findings provide not only guidance on the design of novel catalysts for e-CORR, but an insightful understanding on the reduction mechanism.

Keyword:

C2 products DACs-anchored graphene DFT calculations e-CORR explicit solvent model

Community:

  • [ 1 ] [Liu, Di]Univ Macau, Inst Appl Phys & Mat Engn, Macau, Peoples R China
  • [ 2 ] [Kong, Youchao]Univ Macau, Inst Appl Phys & Mat Engn, Macau, Peoples R China
  • [ 3 ] [Bai, Haoyun]Univ Macau, Inst Appl Phys & Mat Engn, Macau, Peoples R China
  • [ 4 ] [Pan, Hui]Univ Macau, Inst Appl Phys & Mat Engn, Macau, Peoples R China
  • [ 5 ] [Zhao, Jia]Fuzhou Univ, Coll Chem, State Key Lab Photocatalysis Energy & Environm, Fuzhou 350002, Peoples R China
  • [ 6 ] [Lin, Sen]Fuzhou Univ, Coll Chem, State Key Lab Photocatalysis Energy & Environm, Fuzhou 350002, Peoples R China
  • [ 7 ] [Ai, Haoqiang]Univ Macau, Fac Sci & Technol, Dept Electromech Engn, Macau, Peoples R China
  • [ 8 ] [Lo, Kin Ho]Univ Macau, Fac Sci & Technol, Dept Electromech Engn, Macau, Peoples R China
  • [ 9 ] [Leong, Chon Chio]Univ Macau, Fac Sci & Technol, Dept Elect & Comp Engn, Macau, Peoples R China
  • [ 10 ] [Wang, Shuangpeng]Univ Macau, Fac Sci & Technol, Dept Phys & Chem, Macau, Peoples R China
  • [ 11 ] [Ip, Weng Fai]Univ Macau, Fac Sci & Technol, Dept Phys & Chem, Macau, Peoples R China
  • [ 12 ] [Pan, Hui]Univ Macau, Fac Sci & Technol, Dept Phys & Chem, Macau, Peoples R China

Reprint 's Address:

  • [Pan, Hui]Univ Macau, Inst Appl Phys & Mat Engn, Macau, Peoples R China;;[Wang, Shuangpeng]Univ Macau, Fac Sci & Technol, Dept Phys & Chem, Macau, Peoples R China;;[Pan, Hui]Univ Macau, Fac Sci & Technol, Dept Phys & Chem, Macau, Peoples R China;;

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Source :

CHEMPHYSCHEM

ISSN: 1439-4235

Year: 2023

Issue: 11

Volume: 24

2 . 3

JCR@2023

2 . 3 0 0

JCR@2023

ESI Discipline: CHEMISTRY;

ESI HC Threshold:39

JCR Journal Grade:2

CAS Journal Grade:3

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 0

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