The DOI matches its Crossref record; 4 of the 4 references it cites were found in a registry or an index.
A Fundamental Relationship between Reaction Mechanism and Stability in Metal Oxide Catalysts for Oxygen Evolution
Abstract
Rational design of efficient, stable oxygen evolution reaction (OER) catalysts is necessary for widespread adoption of electrochemical energy storage technologies. Achieving this goal requires elucidation of fundamental relationships between surface structure and reaction mechanism. Here we address this issue using ab initio computations to determine the surface structure and OER mechanism for LaNiO 3, a perovksite oxide that exhibits high activity but low stability. We find a new OER mechanism in which lattice oxygen participation via reversible formation of surface oxygen vacancies is critical. We show that this mechanism has a lower reaction barrier compared to the generally proposed mechanism, leading to improved agreement with experimental data. Extending the study to La 1– x Sr x B O3 ( B = transition metal), we demonstrate a transition to the lattice oxygen-mediated mechanism with decreasing catalyst stability. Our results suggest new approaches for next-generation catalysts design.
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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
Kresse, G., & Furthmüller, J. (1996) · Physical Review B · doi:10.1103/physrevb.54.11169 · Cited by 123,652
Projector augmented-wave method
Blöchl, P. E. (1994) · Physical Review B · doi:10.1103/physrevb.50.17953 · Cited by 92,732
Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces
Man, I. C., Su, H., Calle‐Vallejo, F., Hansen, H. A., Martínez, J. I., Inoglu, N. G., Kitchin, J., Jaramillo, T. F., Nørskov, J. K., & Rossmeisl, J. (2011) · ChemCatChem · doi:10.1002/cctc.201000397 · Cited by 4,769
Toward the rational design of non-precious transition metal oxides for oxygen electrocatalysis
Hong, W. T., Risch, M., Stoerzinger, K. A., Grimaud, A., Suntivich, J., & Shao-Horn, Y. (2015) · Energy & Environmental Science · doi:10.1039/c4ee03869j · Cited by 2,089
Cited by
A review on fundamentals for designing oxygen evolution electrocatalysts
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
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
Chen, F.-Y., Wu, Z.-Y., Adler, Z., & Wang, H. (2021) · Joule · doi:10.1016/j.joule.2021.05.005 · Cited by 1,284
Wu, T., Sun, S., Song, J., Xi, S., Du, Y., Chen, B., Sasangka, W. A., Liao, H., Gan, C. L., Scherer, G. G., et al. (2019) · Nature Catalysis · doi:10.1038/s41929-019-0325-4 · Cited by 1,050
Metadata
- Authors
- Rong, X., Parolin, J., & Kolpak, A. M.
- Venue
- ACS Catalysis
- Publisher
- American Chemical Society (ACS)
- Published
- 2016-01-19
- Volume
- 6
- Issue
- 2
- Pages
- 1153-1158
- ISSN
- 2155-5435 (ISSN-L)
- OpenAlex
- W2310630741
- Cited by
- 581
- References
- 4
- FWCI
- 8.67
- Type
- journal article
- Language
- en
- Open access
- closed
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