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Factors that affect Li mobility in layered lithium transition metal oxides

Cited 450 time in Web of Science Cited 449 time in Scopus
Authors

Kang, Kisuk; Ceder, Gerbrand

Issue Date
2006-09
Publisher
American Physical Society
Citation
Physical Review B, Vol.74 No.9, p. 094105
Abstract
The diffusion constant of Li in electrode materials is a key aspect of the rate capability of rechargeable Li batteries. The factors that affect Li mobility in layered lithium transition metal oxides are systematically studied in this paper by means of first-principles calculations. In close packed oxides octahedral ions diffuse by migrating through intermediate tetrahedral sites. Our results indicate that the activation barrier for Li hopping is strongly affected by the size of the tetrahedral site and the electrostatic interaction between Li+ in that site and the cation in the octahedron that shares a face with it. The size of the tetrahedral site is determined by the c-lattice parameter which has a remarkably strong effect on the activation barrier for Li migration. The effect of other factors such as cation mixing and doping with nontransition metal ions can be interpreted quantitatively in terms of the size and electrostatic effect. A general strategy to design high rate electrode materials is discussed.
ISSN
2469-9950
URI
https://hdl.handle.net/10371/165193
DOI
https://doi.org/10.1103/PhysRevB.74.094105
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