Solvation structure in dilute to highly concentrated electrolytes for lithium-ion and sodium-ion batteries
Journal article, 2017

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.

Lithium ion batteries

Sodium ion batteries

Highly concentrated electrolytes

Solvation structure


Eibar Flores

Chalmers, Physics

Gustav Åvall

Chalmers, Physics, Condensed Matter Physics

Steffen Jeschke

Chalmers, Physics, Condensed Matter Physics

Patrik Johansson

Chalmers, Physics, Condensed Matter Physics

Electrochimica Acta

0013-4686 (ISSN)

Vol. 233 134-141

Subject Categories

Energy Engineering

Electrical Engineering, Electronic Engineering, Information Engineering



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