LiPF 6的掺杂及与石墨烯基氧化物的界面研究  

The research on LiPF 6 doping and its interface with graphene-based oxides

作　　者：付紫微 陈安国 黄晔 黄进 FU Ziwei;CHEN Anguo;HUANG Ye;HUANG Jin(State Key Laboratory of Advanced Chemical Power Sources,Guizhou Meiling Power Sources Co.,Ltd.,Zunyi 563000,Guizhou,China)

机构地区：[1]贵州梅岭电源有限公司,特种化学电源全国重点实验室,贵州遵义563000

出　　处：《电池》2025年第2期291-296,共6页Battery Bimonthly

摘　　要：为进一步改善电解液与石墨烯基金属氧化物体系界面的兼容性,以主要成分为LiPF 6的电解液体系为研究对象,引入离子液体掺杂改性,研究掺杂改性对电解液与石墨烯基金属氧化物界面的影响。模拟EMP^(+)-TFSI-掺杂到LiPF 6电解液中对Li+扩散的影响,发现:少量EMP^(+)-TFSI-掺杂对Li+离子的扩散影响较小,并能增加电解液体系的电化学稳定性;当EMP^(+)-TFSI-与LiPF 6的物质的量比超过1∶1时,Li+的扩散能力大幅降低;EMP^(+)-TFSI-与LiPF 6的物质的量比不宜超过1∶1。建立不同二维石墨烯基氧化物模型,模拟不同二维石墨烯基氧化物与电解液(LiPF 6/DMC+EC)界面的结构和动力学性质。比较不同二维石墨烯基氧化物的电化学稳定性,发现二维石墨烯基二氧化锡(SnO_(2))适合作为高电压电极材料。In order to further improve the interface compatibility between the electrolyte and graphene-based metal oxide system,the electrolyte system with LiPF 6 is taken as the main component as the research object,the ionic liquid doping modification is introduced,the effect of doping modification on the interface between the electrolyte and graphene-based metal oxide is studied.The effect of EMP^(+)-TFSI-doping on Li+diffusion in LiPF 6 electrolyte is simulated,it is found that a small amount of EMP^(+)-TFSI-doping has little effect on the diffusion of Li+,can also increase the electrochemical stability of the electrolyte system,but the diffusion of Li+is greatly reduced when the molar ratio of doped EMP^(+)-TFSI-to LiPF 6 exceeds 1∶1.The molar ratio of EMP^(+)-TFSI-to LiPF 6 should not exceed 1∶1.Different two-dimensional graphene-based oxide models are established to simulate the structure and dynamic properties of the interface between different two-dimensional graphene-based oxides and electrolytes(LiPF 6/DMC+EC).By comparing the electrochemical stability of different two-dimensional graphene-based oxides,it is found that two-dimensional graphene-based SnO_(2) is suitable as an electrode material for high voltage.

关 键 词：电解液 离子液体掺杂 二维石墨烯基氧化物 界面兼容性 分子动力学 密度泛函理论 

分 类 号：TM912.9[电气工程—电力电子与电力传动]