Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
6471443 | Electrochimica Acta | 2017 | 8 Pages |
Abstract
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.
Related Topics
Physical Sciences and Engineering
Chemical Engineering
Chemical Engineering (General)
Authors
Eibar Flores, Gustav Ã
vall, Steffen Jeschke, Patrik Johansson,