化工进展2013，Vol.32Issue(4)：837-841,5.DOI:10.3969/j.issn.1000-6613.2013.04.019
锂离子电池聚阴离子型正极材料的第一性原理研究进展
Research progress of first principle of polyanion type cathode material for lithium-ion battery
摘要
Abstract
The research progress of first principle calculation and design of the phosphates poiyanion, silicate poiyanion and borate poiyanion cathode material for lithium-ion battery were summarized. The research on physical and chemical properties of LiFePO4 was discussed, such as theoretical calculation and prediction of average voltage of lithium ion intercalation, electronic structure and electrical conductivity characteristics and lithium-ion diffusion paths. The influence of doping other elements on physical and chemical properties of LiFePCU compounds was also introduced. Those research results could reveal the complex microscopic mechanism of lithium-ion battery in theoretical calculations and provide a theoretical basis for further improvement of electrochemical properties of lithium-ion battery.关键词
锂离子电池/聚阴离子型正极材料/磷酸铁锂/第一性原理Key words
lithium-ion batteries/poiyanion type cathode material/LiFePO4/first principle分类
化学化工引用本文复制引用
沈丁,李犇,杨绍斌,唐树伟..锂离子电池聚阴离子型正极材料的第一性原理研究进展[J].化工进展,2013,32(4):837-841,5.基金项目
国家自然科学基金(51274119)、高等学校博士学科点专项研究基金(20091211110004)项目. （51274119）
