Fluorinated Fullerenes as Electrolyte Additives for High Ionic Conductivity Lithium-Ion Batteries

被引:1
|
作者
Pan, Haoyu [1 ,2 ]
Yang, Zhanlin [1 ,2 ]
Chen, Jianhui [1 ,2 ]
Li, Hengyi [3 ]
Wen, Cuilian [1 ,2 ]
Sa, Baisheng [1 ,2 ]
机构
[1] Fuzhou Univ, Sch Mat Sci & Engn, Multiscale Computat Mat Facil, Fuzhou 350108, Peoples R China
[2] Fuzhou Univ, Mat Genome Inst, Sch Mat Sci & Engn, Fuzhou 350108, Peoples R China
[3] Fujian Coll Water Conservancy & Elect Power, Fujian Appl Technol Engn Ctr Power Battery Mat, Yongan 366000, Peoples R China
来源
MOLECULES | 2024年 / 29卷 / 13期
基金
中国国家自然科学基金;
关键词
additives; density functional theory; fullerenes; first-principle calculations; molecular dynamics; electrolytes; C-60;
D O I
10.3390/molecules29132955
中图分类号
Q5 [生物化学]; Q7 [分子生物学];
学科分类号
071010 ; 081704 ;
摘要
Currently, lithium-ion batteries have an increasingly urgent need for high-performance electrolytes, and additives are highly valued for their convenience and cost-effectiveness features. In this work, the feasibilities of fullerenes and fluorinated fullerenes as typical bis(fluorosulfonyl)imide/1,2-dimethoxymethane (LiFSI/DME) electrolyte additives are rationally evaluated based on density functional theory calculations and molecular dynamic simulations. Interestingly, electronic structures of C60, C60F2, C60F4, C60F6, 1-C60F8, and 2-C60F8 are found to be compatible with the properties required as additives. It is noted that that different numbers and positions of F atoms lead to changes in the deformation and electronic properties of fullerenes. The F atoms not only show strong covalent interactions with C cages, but also affect the C-C covalent interaction in C cages. In addition, molecular dynamic simulations unravel that the addition of trace amounts of C60F4, C60F6, and 2-C60F8 can effectively enhance the Li+ mobility in LiFSI/DME electrolytes. The results expand the range of applications for fullerenes and their derivatives and shed light on the research into novel additives for high-performance electrolytes.
引用
收藏
页数:12
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