锂离子电池层状正极材料第一性原理计算新进展

New Progresses of First-principles Calculations on Layered Cathode Materials for Lithium Ion Batteries

对近几年来第一性原理计算在以LiCoO_2为代表的锂离子电池层状正极材料研究方面的应用进行了综述。主要包括LiCoO_2的结构与电化学性质研究、其他LiMO_2正极材料的研究、掺杂改性和多元材料的研究等方面。较详细地介绍了它们的研究过程,讨论了取得的成果,分析了研究特点。在对上述研究内容进行简要评述的基础上阐述了继续开展相关研究的领域。

Some recent applications of first-principles calculations on lithium ion batteries layered cathode mate- rials, which are represented by LiCoO2, are reviewed. The contents include LiCoO2 structures and electrochemical properties, other LiMO2 cathode materials, and doping modifying and multi-components cathode materials. Their re- search retrospectives are introduced in detail comparatively. The achievements are discussed, and their research charac- teristics are analyzed. Based on the brief commentary to the above contents, the subsequent areas in related investiga- tions are indicated.