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Evaluation of Tavorite-Structured Cathode Materials for Lithium-Ion Batteries Using High-Throughput Computing
Open accessAbstract
Cathode materials with structure similar to the mineral tavorite have shown promise for use in lithium-ion batteries, but this class of materials is relatively unexplored. We use high-throughput density-functional-theory calculations to evaluate tavorite-structured oxyphosphates, fluorophosphates, oxysulfates, and fluorosulfates for use as cathode materials in lithium-ion batteries. For each material we consider the insertion of both one and two lithium ions per redox-active metal, calculating average voltages and stability relative to a database of nearly 100,000 previously calculated compounds. To evaluate lithium mobility, we calculate the activation energies for lithium diffusion through the known tavorite cathode materials LiVO(PO 4 ), LiV(PO 4 )F, and LiFe(SO 4 )F. Our calculations indicate that tavorite-structured materials are capable of very high rates of one-dimensional lithium diffusion, and several tavorite-structured materials may be capable of reversibly inserting two lithium ions per redox-active metal.
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Citations
Cites
High-throughput electronic band structure calculations: Challenges and tools
Setyawan, W., & Curtarolo, S. (2010) · Computational Materials Science · doi:10.1016/j.commatsci.2010.05.010 · Cited by 1,692
Cited by
Kim, S., Seo, D., Ma, X., Ceder, G., & Kang, K. (2012) · Advanced Energy Materials · doi:10.1002/aenm.201200026 · Cited by 3,370
Self-citationThe high-throughput highway to computational materials design
Curtarolo, S., Hart, G. L. W., Nardelli, M. B., Mingo, N., Sanvito, S., & Levy, O. (2013) · Nature Materials · doi:10.1038/nmat3568 · Cited by 2,053
Mounet, N., Gibertini, M., Schwaller, P., Campi, D., Merkys, A., Marrazzo, A., Sohier, T., Castelli, I. E., Cepellotti, A., Pizzi, G., et al. (2018) · Nature Nanotechnology · doi:10.1038/s41565-017-0035-5 · Cited by 1,863
Recent progress in cathode materials research for advanced lithium ion batteries
Xu, B., Qian, D., Wang, Z., & Meng, Y. S. (2012) · Materials Science and Engineering: R: Reports · doi:10.1016/j.mser.2012.05.003 · Cited by 834
Eames, C., & Islam, M. S. (2014) · Journal of the American Chemical Society · doi:10.1021/ja508154e · Cited by 688
Metadata
- Authors
- Mueller, T., Hautier, G., Jain, A., & Ceder, G.
- Venue
- Chemistry of Materials
- Publisher
- American Chemical Society (ACS)
- Published
- 2011-08-17
- Volume
- 23
- Issue
- 17
- Pages
- 3854-3862
- ISSN
- 0897-4756 (ISSN-L)
- 1520-5002
- OpenAlex
- W2106238224
- Cited by
- 289
- References
- 1
- FWCI
- 14.93
- Type
- journal article
- Language
- en
- Open access
- green
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