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Thermal stabilities of delithiated olivine MPO4 (M=Fe, Mn) cathodes investigated using first principles calculations
Open accessAbstract
We present an analysis of the thermal reduction of delithiated LiMnPO4 and LiFePO4 based on the quarternary phase diagrams as calculated from first principles. Our results confirm the recent experimental findings that MnPO4 decomposes at a much lower temperature than FePO4, thereby potentially posing larger safety issues for LiMnPO4 cathodes. We find that while substantial oxygen is released as MnPO4 reduces to Mn2P2O7, the mixed valence phases that form in the decomposition process of FePO4 limit the amount of oxygen evolved.
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Cited by
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Jain, A., Ong, S. P., Hautier, G., Chen, W., Richards, W. D., Dacek, S., Cholia, S., Gunter, D., Skinner, D., Ceder, G., et al. (2013) · APL Materials · doi:10.1063/1.4812323 · Cited by 13,094
Self-citationPython Materials Genomics (pymatgen): A robust, open-source python library for materials analysis
Ong, S. P., Richards, W. D., Jain, A., Hautier, G., Kocher, M., Cholia, S., Gunter, D., Chevrier, V. L., Persson, K. A., & Ceder, G. (2013) · Computational Materials Science · doi:10.1016/j.commatsci.2012.10.028 · Cited by 4,534
Self-citationKim, S., Seo, D., Ma, X., Ceder, G., & Kang, K. (2012) · Advanced Energy Materials · doi:10.1002/aenm.201200026 · Cited by 3,370
Self-citationOng, S. P., Mo, Y., Richards, W. D., Miara, L., Lee, H. S., & Ceder, G. (2013) · Energy Environ. Sci. · doi:10.1039/c2ee23355j · Cited by 710
Self-citationHautier, G., Ong, S. P., Jain, A., Moore, C. J., & Ceder, G. (2012) · Physical Review B · doi:10.1103/physrevb.85.155208 · Cited by 506
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Metadata
- Authors
- Ong, S. P., Jain, A., Hautier, G., Kang, B., & Ceder, G.
- Venue
- Electrochemistry Communications
- Publisher
- Elsevier BV
- Published
- 2010-03
- Volume
- 12
- Issue
- 3
- Pages
- 427-430
- ISSN
- 1388-2481 (ISSN-L)
- OpenAlex
- W2114131781
- Cited by
- 282
- References
- 0
- FWCI
- 12.71
- Type
- journal article
- Language
- en
- Open access
- green
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- Ong, S. P., Jain, A., Hautier, G., Kang, B., & Ceder, G. (2010). Thermal stabilities of delithiated olivine MPO4 (M=Fe, Mn) cathodes investigated using first principles calculations. Electrochemistry Communications. https://doi.org/10.1016/j.elecom.2010.01.010
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