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<p>LiCoO<sub>2</sub> is widely applied as cathode material of commercial lithium-ion batteries (LIBs) due to its high energy density and cycle stability. However, phase transformation and side reactions at high potential urgently need to be addressed. LiAlO<sub>2</sub> coating effectively improved the electrochemical performance of LiCoO<sub>2</sub>, while the microcosmic electronic and Li<sup>+</sup> conduction properties at the LiAlO<sub>2</sub>/LiCoO<sub>2</sub> interface are still unclear. In this study, electronic and Li<sup>+</sup> conduction properties at the LiAlO<sub>2</sub>(110)/LiCoO<sub>2</sub>(110) interface and its transformed LiAlO<sub>2</sub>(110)/Li<sub>0.5</sub>CoO<sub>2</sub>(110) interface during the charge/discharge process are studied in detail by density functional theory (DFT) calculations to reveal the effects of LiAlO<sub>2</sub> coating on electrochemical performance of LiCoO<sub>2</sub> at the microlevel. The results reveal that LiAlO<sub>2</sub> coating is beneficial to the migration of electronic and Li<sup>+</sup> near the interface during charge/discharge process, which is essential to improve rate capability and cycle stability of LiCoO<sub>2</sub>. The study revealed the effects of LiAlO<sub>2</sub> coating on conduction of electronic and Li<sup>+</sup>; it provides a theoretical reference for design of appropriate coatings to improve electrochemical performance of LIBs.</p>

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Theoretical calculation of electronic and Li+ conduction properties at LiCoO2/LiAlO2 interface

  • 期刊论文

  • 发表日期：

    2025年4月6日

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  • Yu-Xia Hu,
  • Cheng-Dong Wei,
  • Qing-Shan Zhao,
  • Hong-Tao Xue,
  • Fu-Ling Tang

摘要

LiCoO2 is widely applied as cathode material of commercial lithium-ion batteries (LIBs) due to its high energy density and cycle stability. However, phase transformation and side reactions at high potential urgently need to be addressed. LiAlO2 coating effectively improved the electrochemical performance of LiCoO2, while the microcosmic electronic and Li+ conduction properties at the LiAlO2/LiCoO2 interface are still unclear. In this study, electronic and Li+ conduction properties at the LiAlO2(110)/LiCoO2(110) interface and its transformed LiAlO2(110)/Li0.5CoO2(110) interface during the charge/discharge process are studied in detail by density functional theory (DFT) calculations to reveal the effects of LiAlO2 coating on electrochemical performance of LiCoO2 at the microlevel. The results reveal that LiAlO2 coating is beneficial to the migration of electronic and Li+ near the interface during charge/discharge process, which is essential to improve rate capability and cycle stability of LiCoO2. The study revealed the effects of LiAlO2 coating on conduction of electronic and Li+; it provides a theoretical reference for design of appropriate coatings to improve electrochemical performance of LIBs.