LiMSO4F(M=Fe, Co, Ni)正极材料的设计与储锂机制及其载流子输运性能

项目名称： LiMSO4F(M=Fe, Co, Ni)正极材料的设计与储锂机制及其载流子输运性能

项目编号： No.51274002

项目类型： 面上项目

立项/批准年度： 2013

项目学科： 矿业工程

项目作者： 伊廷锋

作者单位： 安徽工业大学

项目金额： 80万元

中文摘要： 低的价格和高安全性使LiMSO4F(M=Fe,Co,Ni)成为极有应用潜力的正极材料。但该类材料的电导率低、倍率性能差，限制了它在锂离子电池特别是动力电池领域的应用。我们前期的理论计算表明，载流子的输运性能是制约该类材料倍率性能的重要因素。项目拟利用理论计算的先导作用，对LiMSO4F的结构进行设计，并围绕改善其载流子输运性能，提高其倍率性能这一科学目标展开研究。从材料的设计环节出发，采用第一性原理计算建立其微观电子结构和宏观性质的内在联系，建立适用于研究LiMSO4F导电机制的方法，揭示影响载流子电输运性能的因素，为材料的掺杂设计提供理论依据。然后，可控合成纳米LiMSO4F及掺杂材料，研究材料与电解液表面/界面处的电极反应动力学，从介观到微观尺度上寻求改善材料性能的有效途径。项目将理论计算、材料制备、机理分析紧密结合起来，实现理论指导下高功率型LiMSO4F正极材料的功能化设计与制备。

中文关键词： LiMSO4F(M=Fe; Co; Ni)；电化学性能；输运性能；第一性原理；载流子

英文摘要： LiMSO4F(M=Fe, Co, Ni) has a great potential as cathode material due to its low cost and high safety. However, the low electronic conductivity and poor rate performance of these materials limit the sufficient application in the field of lithium-ion battery, especially in the field of the power battery. Our previous theoretical calculations show that the transport property of current carrier is an important factor in restricting the rate performance of such material. In this project, the leading role of theoretical calculations is used to design the structure of LiMSO4F, and the scientific objective improving the rate performance is investigated by ameliorating the transport properties of current carriers of LiMSO4F materials. From the design of the materials, an intrinsic relation between the microscopic electronic structure and macroscopic properties is established by the first-principles calculations. A method is established to study conduction mechanism of LiMSO4F, then the factors influencing the electronic transport property of current carrier are revealed to provide a theoretical basis for the doped design of the material. Afterward, nano LiMSO4F and its doping materials were controllably synthesized. The kinetics of electrode reaction of the materials and electrolyte at the surface / interface is studied,

英文关键词： LiMSO4F(M=Fe; Co; Ni)；Electrochemical performance；Transport property；First-principles；Current carrier