Three-Dimensional Carbon Electrocatalysts for CO2 or CO Reduction

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Three-Dimensional Carbon Electrocatalysts for CO2 or CO Reduction. / Wan, Hao; Jiao, Yan; Bagger, Alexander; Rossmeisl, Jan.

I: ACS Catalysis, Bind 11, Nr. 2, 2021, s. 533-541.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt

Harvard

Wan, H, Jiao, Y, Bagger, A & Rossmeisl, J 2021, 'Three-Dimensional Carbon Electrocatalysts for CO2 or CO Reduction', ACS Catalysis, bind 11, nr. 2, s. 533-541. https://doi.org/10.1021/acscatal.0c04878

APA

Wan, H., Jiao, Y., Bagger, A., & Rossmeisl, J. (2021). Three-Dimensional Carbon Electrocatalysts for CO2 or CO Reduction. ACS Catalysis, 11(2), 533-541. https://doi.org/10.1021/acscatal.0c04878

Vancouver

Wan H, Jiao Y, Bagger A, Rossmeisl J. Three-Dimensional Carbon Electrocatalysts for CO2 or CO Reduction. ACS Catalysis. 2021;11(2):533-541. https://doi.org/10.1021/acscatal.0c04878

Author

Wan, Hao ; Jiao, Yan ; Bagger, Alexander ; Rossmeisl, Jan. / Three-Dimensional Carbon Electrocatalysts for CO2 or CO Reduction. I: ACS Catalysis. 2021 ; Bind 11, Nr. 2. s. 533-541.

Bibtex

@article{6c1cb4dba5ca47779dddd9b40d973afd,
title = "Three-Dimensional Carbon Electrocatalysts for CO2 or CO Reduction",
abstract = "A challenge in the electrochemical CO(2 )reduction reaction (CO2RR) is the lack of efficient and selective electrocatalysts to valuable chemicals. Hydrocarbons and valuable chemicals from the CO2RR have primarily been observed on metallic Cu. Here, 3D carbon electrocatalysts (diporphyrin molecules; i.e., Pacman) have been investigated as potential CO2RR electrocatalysts using density functional theory simulations. This work presents a molecular-level engineering strategy for the development of electrocatalysts toward hydro-carbons. The introduction of a second metal center in the diporphyrins on one hand serves as a proton transfer or CO adsorption site, providing the possibility for the formation of C-H and C-C bonds. On the other hand, the second metal center selectively stabilizes key intermediates like *CH2O, *OCH3, and *OCCHOH, leading to CH4 and C-2 species production. It has been found that Pacman (Pac) with Mn or Fe is able to produce CH4. Furthermore, Pac-CoNi, Pac-CoCu, and Pac-CoCo with pyridine coordination catalysts generate CH3OH, while Pac-CoCo might enable C-C coupling, forming C-2 species.",
keywords = "carbon dioxide reduction reaction, C-C coupling, diporphyrins, density functional theory, dual-sites catalysts, ELECTROCHEMICAL REDUCTION, ORGANIC FRAMEWORKS, COPPER ELECTRODE, ELECTROREDUCTION, DIOXIDE, SURFACE, INTERMEDIATE, HYDROCARBONS, ADSORPTION, INTERFACE",
author = "Hao Wan and Yan Jiao and Alexander Bagger and Jan Rossmeisl",
year = "2021",
doi = "10.1021/acscatal.0c04878",
language = "English",
volume = "11",
pages = "533--541",
journal = "ACS Catalysis",
issn = "2155-5435",
publisher = "American Chemical Society",
number = "2",

}

RIS

TY - JOUR

T1 - Three-Dimensional Carbon Electrocatalysts for CO2 or CO Reduction

AU - Wan, Hao

AU - Jiao, Yan

AU - Bagger, Alexander

AU - Rossmeisl, Jan

PY - 2021

Y1 - 2021

N2 - A challenge in the electrochemical CO(2 )reduction reaction (CO2RR) is the lack of efficient and selective electrocatalysts to valuable chemicals. Hydrocarbons and valuable chemicals from the CO2RR have primarily been observed on metallic Cu. Here, 3D carbon electrocatalysts (diporphyrin molecules; i.e., Pacman) have been investigated as potential CO2RR electrocatalysts using density functional theory simulations. This work presents a molecular-level engineering strategy for the development of electrocatalysts toward hydro-carbons. The introduction of a second metal center in the diporphyrins on one hand serves as a proton transfer or CO adsorption site, providing the possibility for the formation of C-H and C-C bonds. On the other hand, the second metal center selectively stabilizes key intermediates like *CH2O, *OCH3, and *OCCHOH, leading to CH4 and C-2 species production. It has been found that Pacman (Pac) with Mn or Fe is able to produce CH4. Furthermore, Pac-CoNi, Pac-CoCu, and Pac-CoCo with pyridine coordination catalysts generate CH3OH, while Pac-CoCo might enable C-C coupling, forming C-2 species.

AB - A challenge in the electrochemical CO(2 )reduction reaction (CO2RR) is the lack of efficient and selective electrocatalysts to valuable chemicals. Hydrocarbons and valuable chemicals from the CO2RR have primarily been observed on metallic Cu. Here, 3D carbon electrocatalysts (diporphyrin molecules; i.e., Pacman) have been investigated as potential CO2RR electrocatalysts using density functional theory simulations. This work presents a molecular-level engineering strategy for the development of electrocatalysts toward hydro-carbons. The introduction of a second metal center in the diporphyrins on one hand serves as a proton transfer or CO adsorption site, providing the possibility for the formation of C-H and C-C bonds. On the other hand, the second metal center selectively stabilizes key intermediates like *CH2O, *OCH3, and *OCCHOH, leading to CH4 and C-2 species production. It has been found that Pacman (Pac) with Mn or Fe is able to produce CH4. Furthermore, Pac-CoNi, Pac-CoCu, and Pac-CoCo with pyridine coordination catalysts generate CH3OH, while Pac-CoCo might enable C-C coupling, forming C-2 species.

KW - carbon dioxide reduction reaction

KW - C-C coupling

KW - diporphyrins

KW - density functional theory

KW - dual-sites catalysts

KW - ELECTROCHEMICAL REDUCTION

KW - ORGANIC FRAMEWORKS

KW - COPPER ELECTRODE

KW - ELECTROREDUCTION

KW - DIOXIDE

KW - SURFACE

KW - INTERMEDIATE

KW - HYDROCARBONS

KW - ADSORPTION

KW - INTERFACE

U2 - 10.1021/acscatal.0c04878

DO - 10.1021/acscatal.0c04878

M3 - Journal article

VL - 11

SP - 533

EP - 541

JO - ACS Catalysis

JF - ACS Catalysis

SN - 2155-5435

IS - 2

ER -

ID: 286635689