The DOI matches its Crossref record; 2 of the 2 references it cites were found in a registry or an index.
Reaction Pathways for Oxygen Evolution Promoted by Cobalt Catalyst
Open accessAbstract
The in-depth understanding of the molecular mechanisms regulating the water oxidation catalysis is of key relevance for the rationalization and the design of efficient oxygen evolution catalysts based on earth-abundant transition metals. Performing ab initio DFT+U molecular dynamics calculations of cluster models in explicit water solution, we provide insight into the pathways for oxygen evolution of a cobalt-based catalyst (CoCat). The fast motion of protons at the CoCat/water interface and the occurrence of cubane-like Co-oxo units at the catalyst boundaries are the keys to unlock the fast formation of O-O bonds. Along the resulting pathways, we identified the formation of Co(IV)-oxyl species as the driving ingredient for the activation of the catalytic mechanism, followed by their geminal coupling with O atoms coordinated by the same Co. Concurrent nucleophilic attack of water molecules coming directly from the water solution is discouraged by high activation barriers. The achieved results suggest also interesting similarities between the CoCat and the Mn4Ca-oxo oxygen evolving complex of photosystem II.
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Cites
Photosynthetic energy conversion: natural and artificial
Barber, J. (2009) · Chem. Soc. Rev. · doi:10.1039/b802262n · Cited by 1,843
The Mechanism of Water Oxidation: From Electrolysis via Homogeneous to Biological Catalysis
Dau, H., Limberg, C., Reier, T., Risch, M., Roggan, S., & Strasser, P. (2010) · ChemCatChem · doi:10.1002/cctc.201000126 · Cited by 1,783
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Transition‐Metal (Co, Ni, and Fe)‐Based Electrocatalysts for the Water Oxidation Reaction
Han, L., Dong, S., & Wang, E. (2016) · Advanced Materials · doi:10.1002/adma.201602270 · Cited by 1,769
Xiao, Z., Huang, Y.-C., Dong, C.-L., Xie, C., Liu, Z., Du, S., Chen, W., Yan, D., Tao, L., Shu, Z., et al. (2020) · Journal of the American Chemical Society · doi:10.1021/jacs.0c00257 · Cited by 1,445
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Fe-Based Electrocatalysts for Oxygen Evolution Reaction: Progress and Perspectives
Feng, C., Faheem, M. B., Fu, J., Xiao, Y., Li, C., & Li, Y. (2020) · ACS Catalysis · doi:10.1021/acscatal.9b05445 · Cited by 587
Lu, X.-F., Liao, P.-Q., Wang, J.-W., Wu, J.-X., Chen, X.-W., He, C.-T., Zhang, J.-P., Li, G.-R., & Chen, X.-M. (2016) · Journal of the American Chemical Society · doi:10.1021/jacs.6b03125 · Cited by 538
Zhao, Z., Wu, H., He, H., Xu, X., & Jin, Y. (2014) · Advanced Functional Materials · doi:10.1002/adfm.201400118 · Cited by 384
Yang, J., Zhu, G., Liu, Y., Xia, J., Ji, Z., Shen, X., & Wu, S. (2016) · Advanced Functional Materials · doi:10.1002/adfm.201600674 · Cited by 382
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Metadata
- Authors
- Mattioli, G., Giannozzi, P., Amore Bonapasta, A., & Guidoni, L.
- Venue
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- Published
- 2013-10-03
- Volume
- 135
- Issue
- 41
- Pages
- 15353-15363
- ISSN
- 0002-7863 (ISSN-L)
- 1520-5126
- OpenAlex
- W2169796085
- Cited by
- 259
- References
- 2
- FWCI
- 8.42
- Type
- journal article
- Language
- en
- Open access
- green
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