Benzimidazole and imidazole lithium salts for battery electrolytes
Paper in proceeding, 2010

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.


Lithium batteries

Ion pairs




Anion oxidation


Johan Scheers

Chalmers, Applied Physics, Condensed Matter Physics

Patrik Johansson

Chalmers, Applied Physics, Condensed Matter Physics

P. Szczecinski

Warsaw University of Technology

W. Wieczorek

Warsaw University of Technology

M. Armand

University of Picardie Jules Verne

Per Jacobsson

Chalmers, Applied Physics, Condensed Matter Physics

Journal of Power Sources

0378-7753 (ISSN)

Vol. 195 18 6081-6087

Subject Categories

Physical Sciences

Areas of Advance


Materials Science



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4/3/2018 6