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Suppression of Sr surface segregation in La1−xSrxCo1−yFeyO3−δ: a first principles study
Abstract
Based on systematic first principles calculations, we investigate Sr surface segregation (SSS) in La(1-x)Sr(x)Co(1-y)Fe(y)O(3-δ) (LSCF) (a typical perovskite ABO(3) compound), a bottleneck causing efficiency degradation of solid oxide fuel cells. We identify two basic thermodynamic driving forces for SSS and suggest two possible ways to suppress SSS: applying compressive strain and reducing surface charge. We show that compressive strain can be applied through doping of larger elements and surface coating; surface charge can be reduced through doping of higher-valence elements in the Sr- and B-site or lower-valence elements in the La-site and introducing surface A-site vacancies. The net effect of oxygen vacancy is to enhance SSS because its effect of increasing surface charge overrides its effect of inducing compressive strain, while Co substitution of Fe always enhances SSS because it induces tensile strain as well as increases surface charge. Our results explain the recent experimental observation of SSS suppression in LSCF by a La(1-x)Sr(x)MnO(3-δ) (LSM) coating.
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Cited by
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
Heterointerface engineering for enhancing the electrochemical performance of solid oxide cells
Zhao, C., Li, Y., Zhang, W., Zheng, Y., Lou, X., Yu, B., Chen, J., Chen, Y., Liu, M., & Wang, J. (2020) · Energy & Environmental Science · doi:10.1039/c9ee02230a · Cited by 319
Self-citationChen, Y., Zhou, W., Ding, D., Liu, M., Ciucci, F., Tade, M., & Shao, Z. (2015) · Advanced Energy Materials · doi:10.1002/aenm.201500537 · Cited by 305
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Metadata
- Authors
- Ding, H., Virkar, A. V., Liu, M., & Liu, F.
- Venue
- Phys. Chem. Chem. Phys.
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 2013
- Volume
- 15
- Issue
- 2
- Pages
- 489-496
- ISSN
- 1463-9076 (ISSN-L)
- 1463-9084
- OpenAlex
- W2042130528
- Cited by
- 222
- References
- 0
- FWCI
- 6.08
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Suppression of Sr surface segregation in La1−xSrxCo1−yFeyO3−δ: a first principles study. https://app.cochat.ai/papers/10.1039/c2cp43148c
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- Ding, H., Virkar, A. V., Liu, M., & Liu, F. (2013). Suppression of Sr surface segregation in La1−xSrxCo1−yFeyO3−δ: a first principles study. Phys. Chem. Chem. Phys. https://doi.org/10.1039/c2cp43148c
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