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TFSI and TDI Anions: Probes for Solvate Ionic Liquid and Disproportionation-Based Lithium Battery Electrolytes

Piotr Jankowski (Institutionen för fysik, Kondenserade materiens fysik (Chalmers)) ; M. Dranka ; W. Wieczorek ; Patrik Johansson (Institutionen för fysik, Kondenserade materiens fysik (Chalmers))
Journal of Physical Chemistry Letters (1948-7185). Vol. 8 (2017), 15, p. 3678-3682.
[Artikel, refereegranskad vetenskaplig]

Highly concentrated electrolytes based on Li-salts and chelating solvents, such as glymes, are promising as electrolytes for lithium batteries. This is due to their unique properties, such as higher electrochemical stabilities, compliance with high-voltage electrodes, low volatility and flammability, and inertness toward aluminum current collector corrosion. The nature of these properties originates from the molecular-level structure created in either solvate ionic liquids (Sits) or the less common ionic aggregates by disproportionation reactions. The nature of the anion plays a crucial role, and here, we present a computational study using TFSI and TDI anions as probes, revealing increasing differences upon increased salt concentration. TFSI-based electrolytes preferably form SILs, while TDI-based electrolytes form ionic aggregates. The latter lead to an unexpected creation of "free" cationic species even at (very) high salt concentrations and thus promise of ample lithium ion transport.

Nyckelord: Molecular-Dynamics Simulations, Phase-Behavior, Transport-Properties, Raman-Spectroscopy, Organic Liquids, Force-Fields, Li-S, Salts, Mixtures

Denna post skapades 2017-09-05.
CPL Pubid: 251645


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Institutionen för fysik, Kondenserade materiens fysik (Chalmers)


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Chalmers infrastruktur