Cation-Solvent, Cation-Anion, and Solvent-Solvent Interactions with Electrolyte Solvation in Lithium Batteries

被引:200
作者
Chen, Xiang [1 ]
Zhang, Xue-Qiang [1 ]
Li, Hao-Ran [1 ]
Zhang, Qiang [1 ]
机构
[1] Tsinghua Univ, Dept Chem Engn, Beijing Key Lab Green Chem React Engn & Technol, Beijing 100084, Peoples R China
关键词
cation/anion/solvent interactions; DFT calculations; electrolyte solvation; lithium nitrate; rechargeable lithium batteries; ETHYLENE CARBONATE; METAL ANODE; CONTINUUM; DYNAMICS; SODIUM; SULFUR; IONS; SAFE; SALT;
D O I
10.1002/batt.201800118
中图分类号
O646 [电化学、电解、磁化学];
学科分类号
081704 ;
摘要
Electrolyte solvation is a fundamental issue that regulates the lithium (Li) ion solvation sheath structure, the formation of cathode/anode-electrolyte interphase, and the plating/stripping behavior of Li ions in working Li batteries. Herein, we probe the cation-solvent, cation-anion, and solvent-solvent interactions under both vacuum and electrolyte conditions through density functional theory calculations. The solvation effects can significantly weaken the aforementioned interactions in electrolytes as well as increase the Li-O/F distances in Li+-containing complexes. The dissolution behaviour of Li salts in electrolytes was further explored and experimentally validated by dissolving lithium nitrate in different solvents. This work affords a mechanistic understanding of electrolyte microstructure and highlights the significant role of electrolyte solvation in regulating battery performance, affording fruitful insights into emerging electrolyte design for high-performance batteries.
引用
收藏
页码:128 / 131
页数:4
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