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Direct-Coupling O2 Bond Forming a Pathway in Cobalt Oxide Water Oxidation Catalysts
Open accessAbstract
We report a catalytic mechanism for water oxidation in a cobalt oxide cubane model compound, in which the crucial O–O bond formation step takes place by direct coupling between two Co IV (O) metal oxo groups. Our results are based upon density functional theory (DFT) calculations and are consistent with experimental studies of the CoPi water oxidation catalyst. The computation of energetics and barriers for the steps leading up to and including the O–O bond formation uses an explicit solvent model within a hybrid quantum mechanics/molecular mechanics (QM/MM) framework, and captures the essential hydrogen-bonding effects and dynamical flexibility of this system.
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Cited by
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Song, J., Wei, C., Huang, Z.-F., Liu, C., Zeng, L., Wang, X., & Xu, Z. J. (2020) · Chemical Society Reviews · doi:10.1039/c9cs00607a · Cited by 2,936
Anantharaj, S., Ede, S. R., Sakthikumar, K., Karthick, K., Mishra, S., & Kundu, S. (2016) · ACS Catalysis · doi:10.1021/acscatal.6b02479 · Cited by 2,503
Artificial Photosynthesis: Molecular Systems for Catalytic Water Oxidation
Kärkäs, M. D., Verho, O., Johnston, E. V., & Åkermark, B. (2014) · Chemical Reviews · doi:10.1021/cr400572f · Cited by 1,376
Reier, T., Nong, H. N., Teschner, D., Schlögl, R., & Strasser, P. (2017) · Advanced Energy Materials · doi:10.1002/aenm.201601275 · Cited by 1,253
Moysiadou, A., Lee, S., Hsu, C.-S., Chen, H. M., & Hu, X. (2020) · Journal of the American Chemical Society · doi:10.1021/jacs.0c04867 · Cited by 987
Metadata
- Authors
- Wang, L.-P., & Van Voorhis, T.
- Venue
- The Journal of Physical Chemistry Letters
- Publisher
- American Chemical Society (ACS)
- Published
- 2011-08-22
- Volume
- 2
- Issue
- 17
- Pages
- 2200-2204
- ISSN
- 1948-7185 (ISSN-L)
- OpenAlex
- W1579940912
- Cited by
- 215
- References
- 0
- FWCI
- 4.60
- Type
- journal article
- Language
- en
- Open access
- green
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- CoChat. (2026). Citation check: Direct-Coupling O2 Bond Forming a Pathway in Cobalt Oxide Water Oxidation Catalysts. https://app.cochat.ai/papers/10.1021/jz201021n
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- Wang, L.-P., & Van Voorhis, T. (2011). Direct-Coupling O2 Bond Forming a Pathway in Cobalt Oxide Water Oxidation Catalysts. The Journal of Physical Chemistry Letters. https://doi.org/10.1021/jz201021n
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
