第一原理計算を用いたLiイオン電池用正極活物質LiNi<sub>0.5</sub>Mn<sub>0.5</sub>O<sub>2</sub> における過剰Li及びカチオンミキシングの電子構造への影響

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タイトル別名
  • Effect of Excess Li and Cation Mixing on Electronic Structure of LiNi<sub>0.5</sub>Mn<sub>0.5</sub>O<sub>2</sub> Cathode Active Material of Lithium-Ion Battery Investigated by First-Principle Calculation
  • 第一原理計算を用いたLiイオン電池用正極活物質LiNi0.5Mn0.5O2における過剰Li及びカチオンミキシングの電子構造への影響
  • ダイイチ ゲンリ ケイサン オ モチイタ Li イオン デンチヨウ セイキョクカツブッシツ LiNi0 5Mn0 5O2 ニ オケル カジョウ Li オヨビ カチオンミキシング ノ デンシ コウゾウ エ ノ エイキョウ
  • Effect of Excess Li and Cation Mixing on Electronic Structure of LiNi0.5Mn0.5O2 Cathode Active Material of Lithium-Ion Battery Investigated by First-Principle Calculation.

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説明

Co-free LiNi0.5Mn0.5O2 shows better thermostability and higher discharge capacity than LiCoO2. We investigate the effects of Li content and cation mixing on electronic structure in LixNi0.5Mn0.5O2 (x=1.00∼1.08) by Rietveld analysis and first principle calculation. The crystal structures were well refined and excess Li existed at transition-metal site without any change of the Li and Ni occupancies at Li site. It suggests that the amount of the cation mixing has no relation with Li content. From the result of structure relaxation by calculation, it was found that the structure was stabilized by cation mixing and thus cation mixing is possible to happen theoretically. This result is caused by increase of covalent bond near the cation mixing atom. In the sample of Li1.03Ni0.5Mn0.5O2 which shows good discharge performance, electron density between the transition metal and oxygen showed maximum among the investigated samples by MEM (experiment) and WIEN2k (calculation). Such result suggests that host structure stability plays an important role for the discharge performance.

収録刊行物

  • Electrochemistry

    Electrochemistry 79 (2), 80-85, 2011

    公益社団法人　電気化学会

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