Factors that affect Li mobility in layered lithium transition metal oxides

Kisuk Kang and Gerbrand Ceder
Phys. Rev. B 74, 094105 – Published 26 September 2006

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.

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  • Received 24 May 2006

DOI:https://doi.org/10.1103/PhysRevB.74.094105

©2006 American Physical Society

Authors & Affiliations

Kisuk Kang and Gerbrand Ceder*

  • Center for Materials Science and Engineering and Department of Materials Science and Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, Massachusetts 02139, USA

  • *Corresponding author. Email address: gceder@mit.edu

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Issue

Vol. 74, Iss. 9 — 1 September 2006

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