基于第一性原理计算的Li_(7)La_(3)Zr_(2)O_(12)固态电解质的研究进展  

Research progress of Li_(7)La_(3)Zr_(2)O_(12)solid electrolyte based onfirst-principles calculation

作　　者：陶梦琴 蔡振飞 吴慧敏 马扬洲 宋广生[1] TAO Mengqin;CAI Zhenfei;WU Huimin;MA Yangzhou;SONG Guangsheng(School of Materials Science and Engineering,Anhui University of Technology,Maanshan 243032,China;ElectronicCeramics and Devices Research Laboratory,Key Laboratory of the Ministry of Education,Xi an Jiaotong University,Xian 710049,China)

机构地区：[1]安徽工业大学材料科学与工程学院,安徽马鞍山243032 [2]西安交通大学电子陶瓷与器件教育部重点实验室,西安710049

出　　处：《功能材料》2022年第8期8067-8077,共11页Journal of Functional Materials

基　　金：安徽省自然科学基金面上项目(1908085ME151);广东省现代表面工程技术重点实验室开放基金(2020B1212060049);安徽省高校研究重点项目(KJ2020A0263)。

摘　　要：Li_(7)La_(3)Zr_(2)O_(12)固态电解质具备高离子电导率、对锂金属负极良好的化学稳定性以及宽电化学窗口等特点,被视为最具发展和应用前景的固态电解质之一。基于密度泛函理论计算的第一性原理计算是从量子力学出发,在电子层面计算个体和总体的电子和原子行为。将第一性原理计算与Li_(7)La_(3)Zr_(2)O_(12)固态电解质研究相结合可以在原子尺度上预测和解释电解质材料的性质和行为,同时将计算和系统模型相结合有助于解释该电池系统复杂的实验表征结果。概括了第一性原理计算在Li_(7)La_(3)Zr_(2)O_(12)固态电解质中的应用,总结Li_(7)La_(3)Zr_(2)O_(12)的电子结构和晶体结构等微观结构特征,分析了锂负极与电解质的接触角、锂离子的迁移以及电解质热力学性质等物理化学性质,最后对第一性原理计算在固态电解质研究的未来方向进行展望。Li_(7)La_(3)Zr_(2)O_(12) solid electrolyte has the characteristics of high ionic conductivity,good chemical stability to lithium metal anode and wide electrochemical window,and is regarded as one of the solid electrolytes with the most development and application prospects.First-principles calculations based on density functional theory start from quantum mechanics to calculate the electron and atomic behavior of individuals and populations at the electronic level.Combining first-principles calculations with Li_(7)La_(3)Zr_(2)O_(12) solid electrolyte studies can predict and explain the properties and behavior of electrolyte materials at the atomic scale,while combining calculations with system models helps explain the complex experimental characterization of this battery system.This paper sums up the application of the first principles calculation in Li_(7)La_(3)Zr_(2)O_(12) solid electrolyte and Li_(7)La_(3)Zr_(2)O_(12) microstructure characteristics such as electronic structure and crystal structure,and analyzes physical and chemical properties such as the contact angle of anode and electrolyte of lithium,lithium ion migration and thermodynamic properties of electrolyte.Finally,first principles calculation in the future of the solid electrolyte research direction is discussed.

关 键 词：全固态锂离子电池 Li_(7)La_(3)Zr_(2)O_(12)固态电解质 第一性原理计算 锂离子迁移 

分 类 号：TM912.4[电气工程—电力电子与电力传动]