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Atomic-Scale Investigation of Defects, Dopants, and Lithium Transport in the LiFePO4 Olivine-Type Battery Material
Abstract
Key issues relating to intrinsic defects, dopant incorporation, and lithium ion migration in the LiFePO 4 electrode material have been investigated using well-established atomistic modeling techniques. Our simulation model shows good reproduction of the observed olivine-type structure of LiFePO 4 . The most favorable intrinsic defect is the Li−Fe “anti-site” pair in which a Li ion (on the M1 site) and an Fe ion (on the M2 site) are interchanged. This type of anti-site defect or “intersite exchange” has been observed in olivine silicates. The lowest Li migration energy is found for the pathway along the [010] channel, with a nonlinear, curved trajectory between adjacent Li sites. Trends in dopant substitution energetics of a range of cations with charges varying from +2 to +5 are also examined. Low favorable energies are found only for divalent dopants on the Fe site (such as Mn), which is in accord with experimental work. Our results suggest that, on energetic grounds, LiFePO 4 is not tolerant to aliovalent doping (e.g., Al, Ga, Zr, Ti, Nb, Ta) on either Li (M1) or Fe (M2) sites.
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Citations
Cites
Modelling the effect of water on cation exchange in zeolite A
(2002) · Journal of Materials Chemistry · doi:10.1039/b104069n · Cited by 95
Cited by
Lithium Batteries: Status, Prospects and Future
Scrosati, B., & Garche, J. (2010) · Journal of Power Sources · doi:10.1016/j.jpowsour.2009.11.048 · Cited by 5,153
Materials Design Rules for Multivalent Ion Mobility in Intercalation Structures
Rong, Z., Malik, R., Canepa, P., Sai Gautam, G., Liu, M., Jain, A., Persson, K., & Ceder, G. (2015) · Chemistry of Materials · doi:10.1021/acs.chemmater.5b02342 · Cited by 561
Fisher, C. A. J., Hart Prieto, V. M., & Islam, M. S. (2008) · Chemistry of Materials · doi:10.1021/cm801262x · Cited by 549
Self-citationRecent advances in the research of polyanion-type cathode materials for Li-ion batteries
Gong, Z., & Yang, Y. (2011) · Energy & Environmental Science · doi:10.1039/c0ee00713g · Cited by 549
Calculations of Li-Ion Diffusion in Olivine Phosphates
Dathar, G. K. P., Sheppard, D., Stevenson, K. J., & Henkelman, G. (2011) · Chemistry of Materials · doi:10.1021/cm201604g · Cited by 307
Metadata
- Authors
- Islam, M. S., Driscoll, D. J., Fisher, C. A. J., & Slater, P. R.
- Venue
- Chemistry of Materials
- Publisher
- American Chemical Society (ACS)
- Published
- 2005-09-08
- Volume
- 17
- Issue
- 20
- Pages
- 5085-5092
- ISSN
- 0897-4756 (ISSN-L)
- 1520-5002
- OpenAlex
- W1989884081
- Cited by
- 1,130
- References
- 1
- FWCI
- 20.66
- Type
- journal article
- Language
- en
- Open access
- closed
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- Islam, M. S., Driscoll, D. J., Fisher, C. A. J., & Slater, P. R. (2005). Atomic-Scale Investigation of Defects, Dopants, and Lithium Transport in the LiFePO4 Olivine-Type Battery Material. Chemistry of Materials. https://doi.org/10.1021/cm050999v
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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