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Solvation structure in dilute to highly concentrated electrolytes for lithium-ion and sodium-ion batteries

Eibar Flores (Institutionen för fysik (Chalmers)) ; Gustav Åvall (Institutionen för fysik, Kondenserade materiens fysik (Chalmers)) ; Steffen Jeschke (Institutionen för fysik, Kondenserade materiens fysik (Chalmers)) ; Patrik Johansson (Institutionen för fysik, Kondenserade materiens fysik (Chalmers))
Electrochimica Acta (0013-4686). Vol. 233 (2017), p. 134-141.
[Artikel, refereegranskad vetenskaplig]

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.

Nyckelord: Highly concentrated electrolytes, Solvation structure, Lithium ion batteries, Sodium ion batteries

Denna post skapades 2017-05-05. Senast ändrad 2017-09-26.
CPL Pubid: 249138


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