期刊
ELECTROCHIMICA ACTA
卷 233, 期 -, 页码 134-141出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.electacta.2017.03.031
关键词
Highly concentrated electrolytes; Solvation structure; Lithium ion batteries; Sodium ion batteries
资金
- EU [646433, LCE10-2014]
- Swedish Energy Agency through Batterifondsprogrammet: Next Generation Batteries [37671-1]
The solvation structure of several lithium and sodium based electrolytes are explored as a function of salt concentration over a wide range via a detailed PM7 computational study. The cation coordination shells are found to be well-defined and solvent rich for dilute electrolytes, while disordered and anion rich for the more concentrated electrolytes. The Na-based electrolytes display larger cation coordination shells with a more pronounced presence of fluorine as compared to the Li-based electrolytes. The origins of the structural differences are discussed as well as their consequences for properties of battery electrolytes and battery usage-especially targeting the current large interest in highly concentrated electrolytes. (C) 2017 Elsevier Ltd. All rights reserved.
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