聚阴离子型正极材料第一性原理计算新进展

Recent progress of first-principle calculation on polyanion-type cathode materials for lithium ion batteries

对近年来第一性原理计算在锂离子电池聚阴离子型正极材料研究方面的应用进行了综述。主要包括Li Fe PO4结构与性质的计算研究、其他橄榄石结构正极材料的研究、新型聚阴离子型正极材料的研究等方面。较详细的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的相关研究领域。

The recent application of first-principle calculations in polyanion-type cathode materials for lithium ion batteries was reviewed, including structure and electrochemical performance calculation of LiFePO4, other olivine-type cathode materials and new polyanion-type cathode materials. The research process was introduced; the achievements were discussed; the research characteristics were analyzed. Based on the brief commentary on the above content, the subsequent related investigation was indicated.