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Computational electrochemistry of oxygen 150 years after Priestley

Since the first isolation of oxygen, chemists have explored oxygen reduction and evolution reactions. Now, computational chemists are trying to understand and predict the best catalysts for them. Here, the importance of various considerations for such calculations, as well as their challenges and opportunities, are discussed.

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Fig. 1: Electrochemical oxygen reduction reactions (ORR) and oxygen evolution reactions (OER) in acidic and alkaline electrolytes and typical catalysts employed.

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Acknowledgements

This work was sponsored by the National Science Foundation (award no. CHE-2245564). The author would like to thank Y. Sun and Y. Shao for valuable discussions.

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  1. Department of Chemical and Biomolecular Engineering and Department of Chemistry, Vanderbilt University, Nashville, TN, USA

    De-en Jiang

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Jiang, De. Computational electrochemistry of oxygen 150 years after Priestley.
Nat Comput Sci 4, 462–464 (2024). https://doi.org/10.1038/s43588-024-00664-x

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  • Published: 30 July 2024

  • Issue Date: July 2024

  • DOI: https://doi.org/10.1038/s43588-024-00664-x

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