The DOI matches its Crossref record; 27 of the 27 references it cites were found in a registry or an index.
The Reaction Mechanism with Free Energy Barriers at Constant Potentials for the Oxygen Evolution Reaction at the IrO2 (110) Surface
Open accessAbstract
How to efficiently oxidize H 2 O to O 2 (oxygen evolution reaction, OER) in photoelectrochemical cells (PEC) is a great challenge due to its complex charge transfer process, high overpotential, and corrosion. So far no OER mechanism has been fully explained atomistically with both thermodynamic and kinetics. IrO 2 is the only known OER catalyst with both high catalytic activity and stability in acidic conditions. This is important because PEC experiments often operate at extreme pH conditions. In this work, we performed first-principles calculations integrated with implicit solvation at constant potentials to examine the detailed atomistic reaction mechanism of OER at the IrO 2 (110) surface. We determined the surface phase diagram, explored the possible reaction pathways including kinetic barriers, and computed reaction rates based on the microkinetic models. This allowed us to resolve several long-standing puzzles about the atomistic OER mechanism.
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Cites
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Cited by
Fei, H., Dong, J., Feng, Y., Allen, C. S., Wan, C., Volosskiy, B., Li, M., Zhao, Z., Wang, Y., Sun, H., et al. (2018) · Nature Catalysis · doi:10.1038/s41929-017-0008-y · Cited by 1,973
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Self-citationXiao, H., Shin, H., & Goddard, W. A. (2018) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.1722034115 · Cited by 555
Self-citationKuznetsov, D. A., Han, B., Yu, Y., Rao, R. R., Hwang, J., Román-Leshkov, Y., & Shao-Horn, Y. (2018) · Joule · doi:10.1016/j.joule.2017.11.014 · Cited by 452
Metadata
- Authors
- Ping, Y., Nielsen, R. J., & Goddard, W. A.
- Venue
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- Published
- 2016-12-28
- Volume
- 139
- Issue
- 1
- Pages
- 149-155
- ISSN
- 0002-7863 (ISSN-L)
- 1520-5126
- OpenAlex
- W2560710317
- Cited by
- 382
- References
- 27
- FWCI
- 5.90
- Type
- journal article
- Language
- en
- Open access
- green
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- Ping, Y., Nielsen, R. J., & Goddard, W. A. (2017). The Reaction Mechanism with Free Energy Barriers at Constant Potentials for the Oxygen Evolution Reaction at the IrO2 (110) Surface. Journal of the American Chemical Society. https://doi.org/10.1021/jacs.6b07557
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