Crystal orbital overlap population analysis of the capacity fading of metal-substituted spinel lithium manganate LiMn2O4

Akira Hasegawa, Kazunari Yoshizawa, Tokio Yamabe

研究成果: Contribution to journalArticle査読

9 被引用数 (Scopus)

抄録

The capacity fading with charge-discharge cycles, which is a problem in the practical use of spinel lithium manganate (LiMn2O4) for the positive electrode material of a lithium ion rechargeable battery, is analyzed using extended Huckel band calculations. The strength of the manganese-oxygen bond is characterized by crystal orbital overlap population (COOP) analyzes. The manganese atom in lithium manganate is substituted with first-row transition metal atoms, and the COOP is calculated and analyzed. The COOP of substituted lithium manganate is compared with the experimental data for the capacity performance in charge-discharge cycles. Both showed very good agreement. We understand by examining the Mn-O COOP that the suppression of capacity fading with manganese substitution in lithium manganate by Fe, Co, and Ni has relevance to an increase in the strength of the Mn-O bond. COOP is a good index for the capacity fading with charge-discharge cycles for the substituted lithium manganate. It is applicable to the search and examination for the best composition in the lithium manganate material system whose properties are influenced by the Mn-O bond.

本文言語英語
ページ(範囲)4052-4057
ページ数6
ジャーナルJournal of the Electrochemical Society
147
11
DOI
出版ステータス出版済み - 11 1 2000
外部発表はい

All Science Journal Classification (ASJC) codes

  • 電子材料、光学材料、および磁性材料
  • 再生可能エネルギー、持続可能性、環境
  • 表面、皮膜および薄膜
  • 電気化学
  • 材料化学

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