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In Silico Discovery of New Dopants for Fe-Doped Ni Oxyhydroxide (Ni1–xFexOOH) Catalysts for Oxygen Evolution Reaction
Open accessAbstract
The oxygen evolution reaction (OER) is critical to efficient water splitting to produce the H 2 fuel for sustainable energy production. Currently, the best non-noble metal OER electrocatalyst in base conditions is the Fe-doped NiOOH (Ni 1– x Fe x OOH), with an overpotential of η = 0.4, but much lower values are desired. We use density functional theory to determine the overall mechanism for the OER of Ni 1– x Fe x OOH, concluding that promoting radical character on the metal–oxo bond is critical to efficient OER. Then we consider replacing Fe with 17 other transition metals of the Fe, Ru, and Os rows, where we find 3 new promising candidates: Co, Rh, and Ir, which we estimate to have η = 0.27, 0.15, and 0.02, respectively, all very much improved performance compared to Fe, making all three systems excellent candidates for experimental testing.
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Cites
Embedding Covalency into Metal Catalysts for Efficient Electrochemical Conversion of CO2
Lim, H.-K., Shin, H., Goddard, W. A., Hwang, Y. J., Min, B. K., & Kim, H. (2014) · Journal of the American Chemical Society · doi:10.1021/ja503782w · Cited by 222
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Cited by
Chatenet, M., Pollet, B. G., Dekel, D. R., Dionigi, F., Deseure, J., Millet, P., Braatz, R. D., Bazant, M. Z., Eikerling, M., Staffell, I., et al. (2022) · Chemical Society Reviews · doi:10.1039/d0cs01079k · Cited by 2,025
Huang, Z.-F., Song, J., Du, Y., Xi, S., Dou, S., Nsanzimana, J. M. V., Wang, C., Xu, Z. J., & Wang, X. (2019) · Nature Energy · doi:10.1038/s41560-019-0355-9 · Cited by 1,858
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
Single atom tungsten doped ultrathin α-Ni(OH)2 for enhanced electrocatalytic water oxidation
Yan, J., Kong, L., Ji, Y., White, J., Li, Y., Zhang, J., An, P., Liu, S., Lee, S.-T., & Ma, T. (2019) · Nature Communications · doi:10.1038/s41467-019-09845-z · Cited by 561
Liu, D., Ai, H., Li, J., Fang, M., Chen, M., Liu, D., Du, X., Zhou, P., Li, F., Lo, K. H., et al. (2020) · Advanced Energy Materials · doi:10.1002/aenm.202002464 · Cited by 303
Metadata
- Authors
- Shin, H., Xiao, H., & Goddard, W. A.
- Venue
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- Published
- 2018-05-11
- Volume
- 140
- Issue
- 22
- Pages
- 6745-6748
- ISSN
- 0002-7863 (ISSN-L)
- 1520-5126
- OpenAlex
- W2800132800
- Cited by
- 364
- References
- 1
- FWCI
- 9.78
- Type
- journal article
- Language
- en
- Open access
- green
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- CoChat. (2026). Citation check: In Silico Discovery of New Dopants for Fe-Doped Ni Oxyhydroxide (Ni1–xFexOOH) Catalysts for Oxygen Evolution Reaction. https://app.cochat.ai/papers/10.1021/jacs.8b02225
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- Shin, H., Xiao, H., & Goddard, W. A. (2018). In Silico Discovery of New Dopants for Fe-Doped Ni Oxyhydroxide (Ni1–xFexOOH) Catalysts for Oxygen Evolution Reaction. Journal of the American Chemical Society. https://doi.org/10.1021/jacs.8b02225
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