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DFT Study on the Mechanism of the Electrochemical Reduction of CO2 Catalyzed by Cobalt Porphyrins
Abstract
The electrochemical reduction of CO 2 is a promising way to store renewable energy in fuels or other chemicals. However, the high overpotential and low efficiency of the reaction hinder the development of the area. More work is needed on the investigation of the mechanism in order to obtain new insights into developing efficient catalysts. We report here a density functional theory (DFT) study of the electrochemical reduction of CO 2 on cobalt porphyrin. The CO 2 – anion adduct is demonstrated to be the key intermediate formed only when the cobalt center of the complex is in the Co I oxidation state. We find that formic acid can be produced as minor product through a [Co(P)–(OCHO)] intermediate, while CO is the main product through a decoupled proton–electron transfer. CH 4 is produced as minor product from subsequent CO reduction by concerted proton-coupled electron transfers assumed for each electrochemical step. Our theoretical interpretations are consistent with the experimental results presented in our recent experiments and give deeper insights into the mechanism of the CO 2 electrochemical reduction on cobalt porphyrin complexes.
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Cites
Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode
Nørskov, J. K., Rossmeisl, J., Logadottir, A., Lindqvist, L., Kitchin, J. R., Bligaard, T., & Jónsson, H. (2004) · The Journal of Physical Chemistry B · doi:10.1021/jp047349j · Cited by 13,153
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How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels
Peterson, A. A., Abild-Pedersen, F., Studt, F., Rossmeisl, J., & Nørskov, J. K. (2010) · Energy & Environmental Science · doi:10.1039/c0ee00071j · Cited by 3,784
Hori, Y., Kikuchi, K., & Suzuki, S. (1985) · Chemistry Letters · doi:10.1246/cl.1985.1695 · Cited by 1,401
Cited by
Advances and challenges in understanding the electrocatalytic conversion of carbon dioxide to fuels
Birdja, Y. Y., Pérez-Gallent, E., Figueiredo, M. C., Göttle, A. J., Calle-Vallejo, F., & Koper, M. T. M. (2019) · Nature Energy · doi:10.1038/s41560-019-0450-y · Cited by 2,747
Self-citationJu, W., Bagger, A., Hao, G.-P., Varela, A. S., Sinev, I., Bon, V., Roldan Cuenya, B., Kaskel, S., Rossmeisl, J., & Strasser, P. (2017) · Nature Communications · doi:10.1038/s41467-017-01035-z · Cited by 1,203
Supported Cobalt Polyphthalocyanine for High-Performance Electrocatalytic CO2 Reduction
Han, N., Wang, Y., Ma, L., Wen, J., Li, J., Zheng, H., Nie, K., Wang, X., Zhao, F., Li, Y., et al. (2017) · Chem · doi:10.1016/j.chempr.2017.08.002 · Cited by 559
Porphyrin-based frameworks for oxygen electrocatalysis and catalytic reduction of carbon dioxide
Liang, Z., Wang, H.-Y., Zheng, H., Zhang, W., & Cao, R. (2021) · Chemical Society Reviews · doi:10.1039/d0cs01482f · Cited by 506
Electrocatalytic reduction of carbon dioxide: opportunities with heterogeneous molecular catalysts
Sun, L., Reddu, V., Fisher, A. C., & Wang, X. (2020) · Energy & Environmental Science · doi:10.1039/c9ee03660a · Cited by 452
Metadata
- Authors
- Shen, J., Kolb, M. J., Göttle, A. J., & Koper, M. T. M.
- Venue
- The Journal of Physical Chemistry C
- Publisher
- American Chemical Society (ACS)
- Published
- 2016-02-12
- Volume
- 120
- Issue
- 29
- Pages
- 15714-15721
- ISSN
- 1932-7447 (ISSN-L)
- 1932-7455
- OpenAlex
- W2252480885
- Cited by
- 215
- References
- 4
- FWCI
- 6.08
- Type
- journal article
- Language
- en
- Open access
- closed
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- Shen, J., Kolb, M. J., Göttle, A. J., & Koper, M. T. M. (2016). DFT Study on the Mechanism of the Electrochemical Reduction of CO2 Catalyzed by Cobalt Porphyrins. The Journal of Physical Chemistry C. https://doi.org/10.1021/acs.jpcc.5b10763
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