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.
This is a preview of subscription content, access via your institution
Access options
Access Nature and 54 other Nature Portfolio journals
Get Nature+, our best-value online-access subscription
$32.99 / 30 days
cancel any time
Subscribe to this journal
Receive 12 digital issues and online access to articles
$119.00 per year
only $9.92 per issue
Buy this article
- Purchase on SpringerLink
- Instant access to full article PDF
Prices may be subject to local taxes which are calculated during checkout
References
Nørskov, J. K. et al. J. Phys. Chem. B 108, 17886–17892 (2004).
Zhang, J., Yang, H. B., Zhou, D. & Liu, B. Chem. Rev. 122, 17028–17072 (2022).
Ringe, S., Hörmann, N. G., Oberhofer, H. & Reuter, K. Chem. Rev. 122, 10777–10820 (2022).
Sun, Y. et al. ACS Appl. Mater. Interfaces 12, 763–770 (2020).
Zhong, J., Reinhardt, C. R. & Hammes-Schiffer, S. J. Am. Chem. Soc. 144, 7208–7214 (2022).
Xu, P. et al. Nat. Mater. 22, 503–510 (2023).
Luo, Y., Zhang, Z., Chhowalla, M. & Liu, B. Adv. Mater. 34, 2108133 (2021).
Zhang, D. et al. Chem. Sci. 15, 5123–5132 (2024).
Xu, W., Diesen, E., He, T., Reuter, K. & Margraf, J. T. J. Am. Chem. Soc. 146, 7698–7707 (2024).
Mints, V. A., Svane, K. L., Rossmeisl, J. & Arenz, M. ACS Catal. 14, 6936–6944 (2024).
Zeng, Y. et al. Nat. Catal. 6, 1215–1227 (2023).
Chen, T. et al. J. Am. Chem. Soc. 146, 1174–1184 (2024).
Minamihara, H. et al. J. Am. Chem. Soc. 145, 17136–17142 (2023).
Xie, H. et al. Nat. Energy 7, 281–289 (2022).
Gavini, V. et al. Model. Simul. Mater. Sci. Eng. 31, 063301 (2023).
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.
Author information
Authors and Affiliations
Corresponding author
Ethics declarations
Competing interests
The author declares no competing interests.
Rights and permissions
About this article
Cite this article
Jiang, De. Computational electrochemistry of oxygen 250 years after Priestley. Nat Comput Sci 4, 462–464 (2024). https://doi.org/10.1038/s43588-024-00664-x
Published:
Issue date:
DOI: https://doi.org/10.1038/s43588-024-00664-x
