Mechanistic understanding on effect of doping nitrogen with graphene supported single-atom Fe toward electrochemical CO2 reduction: A computational consideration
[Display omitted] •Electrocatalytic CO2 reduction on single-atom Fe catalysts has been illustrated.•Nitrogen doping effect on the adsorption of, HCOO, COOH, OH, and CO intermediates are elucidated.•Fe-N4-C2v materials is proved to be the most selective and efficient catalyst for generation of CO. In...
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| Published in | Applied surface science Vol. 630; p. 157390 |
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| Main Authors | , |
| Format | Journal Article |
| Language | English |
| Published |
Elsevier B.V
01.09.2023
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| Abstract | [Display omitted]
•Electrocatalytic CO2 reduction on single-atom Fe catalysts has been illustrated.•Nitrogen doping effect on the adsorption of, HCOO, COOH, OH, and CO intermediates are elucidated.•Fe-N4-C2v materials is proved to be the most selective and efficient catalyst for generation of CO.
In this study, we constructed single-atom Fe materials (Fe-Nx-Cyv) as the electrocatalysts for CO2 electrochemical reduction reaction (CO2ERR) and examined the reduction mechanisms on the basis of periodic density functional theory computations. The adsorption strength of HCOO* and COOH* species is found to play an important role for CO2ERR. The formation of HCOO* on the Fe-C1v, Fe-N3-C1v, and Fe-C2v catalysts is much preferred than the COOH* formation resulting in the production of CH4 with limiting potentials of −0.41 V for the potential-determining step (PDS) of HCOOH* → H2COOH* on the Fe-C1v, −0.63 V for the PDS of HCO* → H2CO* on the Fe-N3-C1v, and −0.68 V for the PDS of H3CO* → O* + CH4(g) on the Fe-C2v. While the COOH* formation on the Fe-N4-C2v catalyst becomes more favorable leading to the production of CO with a limiting potential of −0.20 V for the PDS of CO2 → COOH*. In addition, nitrogen doping effect on the adsorption of important intermediates are also investigated. It is found that the adsorption of CO* and COOH* is enhanced that facilitates CO generation of CO2ERR on the Fe-N4-C2v. Therefore, Fe-N4-C2v materials is a promising single-atom catalyst for CO2 electro-reduction to CO. |
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| AbstractList | [Display omitted]
•Electrocatalytic CO2 reduction on single-atom Fe catalysts has been illustrated.•Nitrogen doping effect on the adsorption of, HCOO, COOH, OH, and CO intermediates are elucidated.•Fe-N4-C2v materials is proved to be the most selective and efficient catalyst for generation of CO.
In this study, we constructed single-atom Fe materials (Fe-Nx-Cyv) as the electrocatalysts for CO2 electrochemical reduction reaction (CO2ERR) and examined the reduction mechanisms on the basis of periodic density functional theory computations. The adsorption strength of HCOO* and COOH* species is found to play an important role for CO2ERR. The formation of HCOO* on the Fe-C1v, Fe-N3-C1v, and Fe-C2v catalysts is much preferred than the COOH* formation resulting in the production of CH4 with limiting potentials of −0.41 V for the potential-determining step (PDS) of HCOOH* → H2COOH* on the Fe-C1v, −0.63 V for the PDS of HCO* → H2CO* on the Fe-N3-C1v, and −0.68 V for the PDS of H3CO* → O* + CH4(g) on the Fe-C2v. While the COOH* formation on the Fe-N4-C2v catalyst becomes more favorable leading to the production of CO with a limiting potential of −0.20 V for the PDS of CO2 → COOH*. In addition, nitrogen doping effect on the adsorption of important intermediates are also investigated. It is found that the adsorption of CO* and COOH* is enhanced that facilitates CO generation of CO2ERR on the Fe-N4-C2v. Therefore, Fe-N4-C2v materials is a promising single-atom catalyst for CO2 electro-reduction to CO. |
| ArticleNumber | 157390 |
| Author | Liu, Shao-Wen Chen, Hsin-Tsung |
| Author_xml | – sequence: 1 givenname: Shao-Wen surname: Liu fullname: Liu, Shao-Wen – sequence: 2 givenname: Hsin-Tsung orcidid: 0000-0002-1419-8324 surname: Chen fullname: Chen, Hsin-Tsung email: htchen@cycu.edu.tw |
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| Keywords | Electrocatalysis CO2 electrochemical reduction reaction Nitrogen-doped graphene Single-atom catalyst DFT calculations |
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| SubjectTerms | CO2 electrochemical reduction reaction DFT calculations Electrocatalysis Nitrogen-doped graphene Single-atom catalyst |
| Title | Mechanistic understanding on effect of doping nitrogen with graphene supported single-atom Fe toward electrochemical CO2 reduction: A computational consideration |
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