锂离子电池正极材料第一原理计算研究

稀有金属材料与工程, 2003, 32(9): 693-698.

锂离子电池正极材料第一原理计算研究

陈志武 ^1, , 程璇 ^2, , 张颖 ^3, , 杨勇 ^4,

1.厦门大学,福建,厦门,361005

2.厦门大学,福建,厦门,361005

3.厦门大学,福建,厦门,361005

4.厦门大学,福建,厦门,361005

基金项目: 国家重点基础研究发展计划(973计划)(ZM200101B03)

关键词：第一原理 , 锂电池 , 自由能

First Principle Investigation of Positive Electrode Material for Lithium Ion Batteries

利用第一原理计算方法可分析和预测锂-金属氧化物电池正极材料在Li离子嵌入脱出过程中的电势和稳定性等性能.本文详细介绍了第一原理计算方法的理论背景以及目前LiCoO2正极材料计算研究的现状.利用此方法对LixNiO2及多组分材料掺杂进行研究是今后工作的重点.

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锂离子电池正极材料第一原理计算研究

First Principle Investigation of Positive Electrode Material for Lithium Ion Batteries

参考文献