The DOI matches its Crossref record; 3 of the 3 references it cites were found in a registry or an index.
Novel mixed polyanions lithium-ion battery cathode materials predicted by high-throughput ab initio computations
Abstract
The discovery of new chemistries outperforming current lithium intercalation cathodes is of major technological importance. In this context, polyanionic systems with the potential to exchange multiple electrons per transition metal are particularly interesting because they could combine the safety of polyanion systems with higher specific energy. In this paper, we report on a series of new mixed polyanions compounds of formula AxM(YO3)(XO4) (with A = Na, Li; X = Si, As, P; Y = C, B; M = a redox active metal; and x = 0 to 3) identified by high-throughput ab initio computing. The computed stability of both lithium and sodium-based compounds is analyzed along with the voltage, specific energy and energy density of the lithium-based compounds. This analysis suggests several novel carbonophosphates and carbonosilicates as potential high capacity (>200 mAh/g) and specific energy (>700 Wh/kg) cathode materials for lithium-ion batteries.
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Cites
Capacity Fade Mechanisms and Side Reactions in Lithium‐Ion Batteries
Arora, P., White, R. E., & Doyle, M. (1998) · Journal of The Electrochemical Society · doi:10.1149/1.1838857 · Cited by 1,408
Hautier, G., Fischer, C. C., Jain, A., Mueller, T., & Ceder, G. (2010) · Chemistry of Materials · doi:10.1021/cm100795d · Cited by 580
Self-citationData Mined Ionic Substitutions for the Discovery of New Compounds
Hautier, G., Fischer, C., Ehrlacher, V., Jain, A., & Ceder, G. (2011) · Inorganic Chemistry · doi:10.1021/ic102031h · Cited by 394
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Cited by
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
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-citationRoom-temperature stationary sodium-ion batteries for large-scale electric energy storage
Pan, H., Hu, Y.-S., & Chen, L. (2013) · Energy & Environmental Science · doi:10.1039/c3ee40847g · Cited by 3,319
Thackeray, M. M., Wolverton, C., & Isaacs, E. D. (2012) · Energy & Environmental Science · doi:10.1039/c2ee21892e · Cited by 2,515
The 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
Metadata
- Authors
- Hautier, G., Jain, A., Chen, H., Moore, C., Ong, S. P., & Ceder, G.
- Venue
- Journal of Materials Chemistry
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 2011
- Volume
- 21
- Issue
- 43
- Pages
- 17147
- ISSN
- 0959-9428 (ISSN-L)
- 1364-5501
- OpenAlex
- W2003360724
- Cited by
- 231
- References
- 3
- FWCI
- 10.25
- Type
- journal article
- Language
- en
- Open access
- closed
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