量子化学原理在锂离子电池研究中的应用

锂离子电池的发展强烈地依赖于相关材料的性能，因此对材料进行理论设计以寻找具有特定性能的材料以及对电池充放电过程中有关现象的理论解释已经成为材料研究的迫切要求.量子化学和现代计算技术的发展，已基本上能满足这一要求.本文综述了近年来量子化学原理在锂离子电池研究中的应用.重点评述了量子化学原理在锂离子电池电极材料平均插锂电压的预测、锂的嵌入-脱嵌机理研究、锂离子电池正极材料晶格畸变的研究以及其它物理化学性质的理论计算中的应用.

Applications of Quantum Chemistry Principles in Research of Li-Ion Batteries

The development of lithium ion batteries is strongly dependent on the properties of related materials used. It is urgent for material scientists to design a new materials theoretically in order to achieve the properties required for a given appilication and to interpret theoretically the phenomena taking place during the charge and discharge cycles such as capacity fading. In principle, it is possible with the devolopment of quantum chemistry and computing technology. In this paper,the recent applications of quantum chemistry principles in research of lithium ion batteries was reviewed.The prediction of the average voltage to intercalate lithium in various electrode materials, the mechnism of lithium intercalation and deintercalation, distortion of cathode materials used and calculations of many other physical and/or chemical properties are reviewed specially.