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Benzimidazole and imidazole lithium salts for battery electrolytes

Johan Scheers (Institutionen för teknisk fysik, Kondenserade materiens fysik) ; Patrik Johansson (Institutionen för teknisk fysik, Kondenserade materiens fysik) ; P. Szczecinski ; W. Wieczorek ; M. Armand ; Per Jacobsson (Institutionen för teknisk fysik, Kondenserade materiens fysik)
Journal of power sources (0378-7753). Vol. 195 (2010), 18, p. 6081-6087.
[Konferensbidrag, refereegranskat]

The intrinsic anion oxidation potential (Delta E-v) and lithium ion pair dissociation energy (Delta E-d) are two important properties for predicting the potential use of new lithium salts for battery electrolytes. In this work several cyano substituted fluoroalkylated benzimidazole and imidazole anions have been investigated computationally to obtain Delta E-v and Delta E-d. Varying the number and position of cyano substituents results in large effects on the electrochemical stability of the anion and on the possible lithium ion pair configurations. The lengthening of the fluoroalkyl group introduces several new stable ion pair configurations and a small increase in anion oxidation stability. The most promising fluoroalkylated anions in the present work are the 4,5,6,7-tetracyano-2-fluoroalkylated benzimidazolides (TTB and PTB), with oxidation potentials suitable for high voltage Li-ion battery applications (<4.2 V) and much improved Delta E-d compared to PF6- -a benchmark for commercially available anions. Further improvements in Delta E-d, with maintained stability towards oxidation, are obtainable by replacing the fiuoroalkyl group by an additional cyano group, but possibly demanding increased synthesis efforts. (C) 2009 Elsevier B.V. All rights reserved.

Nyckelord: Lithium batteries, Salts, Ion pairs, Dissociation, Anion oxidation, potentials, B3LYP

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Denna post skapades 2010-07-09. Senast ändrad 2016-09-14.
CPL Pubid: 123810


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Institutionen för teknisk fysik, Kondenserade materiens fysik (1900-2015)



Chalmers infrastruktur

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