Lithium Diffusion in LixCoO2 Electrode Materials

Gerhard Nuspl, Masataka Nagaoka, Kazunari Yoshizawa, Fumihito Mohri, Tokio Yamabe

研究成果: ジャーナルへの寄稿記事

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The minimum energy migration path and the minimum barrier height of lithium diffusion are discussed for the layer compound LixCoO2. The Universal Force Field (UFF) is adapted for use in solid state compounds. Molecular dynamics simulations with additional impulse dynamics method, performed at a microcanonical ensemble, point out that the lithium migration between the Co-O octahedron layers takes place by ion hopping from one octahedral to another octahedral site via an interstitial tetrahedral site. The barrier height of lithium migration is estimated to be 28.7 kJ mol-1 (0.30 eV) for an original layer distance of 2.54 Å; a potential energy profile is developed from molecular mechanics calculations. The observation that the repulsive van der Waals interaction between Li+ and neighboring O2- ions is the most important contribution to the barrier height is consistent with the fact that the activation energy of lithium diffusion is very sensitive to the layer distance, within the experimentally observed values.

元の言語英語
ページ(範囲)2259-2265
ページ数7
ジャーナルBulletin of the Chemical Society of Japan
71
発行部数9
DOI
出版物ステータス出版済み - 1 1 1998
外部発表Yes

All Science Journal Classification (ASJC) codes

  • Chemistry(all)

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