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

摘要:

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LiNiO2及多组分材料掺杂进行研究是今后工作的重点。

Abstract:

In the implantation of lithium ions i nto a nd dissipation from lithium/me taloxide Positive material,the voltage and sta bility of the material can be analyzed and predicted using the first principle m ethods.This paper reviews the theoretical background of first principle methods and presents the results of a recent study of LiCoO 2 positive electrode.The investigation of Li x NiO 2 and multi-element substitution should be a focal point of future rese arch .