量子化学计算在锂电池电解液添加剂中的应用  

Application of quantum chemistry calculation in electrolyte additives of lithium battery

作　　者：李昭娟 王鹏[1,2] 赵冬妮 李春雷[1,2] LI Zhao-juan;WANG Peng;ZHAO Dong-ni;LI Chun-lei(College of Petrochemical Technology, Lanzhou University of Technology, Lanzhou Gansu 730050, China;Gansu Engineering Laboratory of Electrolyte Material for Lithium-ion Battery, Lanzhou Gansu 730050, China)

机构地区：[1]兰州理工大学石油化工学院,甘肃兰州730050 [2]甘肃省锂离子电池电解液材料工程实验室,甘肃兰州730050

出　　处：《电源技术》2019年第7期1230-1232,共3页Chinese Journal of Power Sources

基　　金：国家自然科学基金(51502124,21766017);白银市科技计划项目(2017-2-11G)

摘　　要：综述了近年来量子化学计算方法在锂离子电池电解液锂盐添加剂和溶剂添加剂中的应用,总结了目前量子化学计算所得到的轨道能量和结构参数在添加剂机理研究中的应用方法,阐述了基于量子化学计算的电解液添加剂的虚拟合成及筛选方法,并对量子化学计算在锂离子电池电解液添加剂研究中的应用做出展望。The recent application of quantum chemistry calculation method in the electrolyte additives for lithium ion battery was summarized, and the application methods of orbital energy and structural parameters obtained by quantum chemistry calculation in the study of additive mechanism were described, and the virtual synthesis and screening methods of electrolyte additives based on quantum chemistry calculation were expounded. The expectation for the application of quantum chemistry calculation method was provided.

关 键 词：量子化学计算 锂离子电池 电解液添加剂 应用 

分 类 号：TM912.9[电气工程—电力电子与电力传动]