Novel benzimidazole salts for lithium ion battery electrolytes: effects of substituents

文献情報

出版日 2015-05-19

DOI 10.1039/C5CP00982K

インパクトファクター 3.676

著者

T. Sriana, E. G. Leggesse, J. C. Jiang

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要旨

In this paper, we report on our effort to design a novel lithium salt derived from bis(trifluoroborane)benzimidazolide by using density functional theory (DFT) calculations. The effects of different substituents are investigated with respect to ion pair dissociation energies and intrinsic anion oxidation potential of the molecules. Based on our calculations, we have found that ion pair dissociation energies and intrinsic anion oxidation potentials of the anions are mainly affected by the position and the type of substituents introduced into the parent structure. Compared to –CH3, substitution at the C2 position of the parent bis(trifluoroborane)benzimidazole (BTB−) by –CF3 results in an increase in anion oxidation stability. However, we observed a negligible change in the intrinsic anion oxidation potential as the length of the fluoroalkyl group increased to –C2F5. The most promising anions are generated by considering double-substitution at C2 and C5 positions. Among the possible anions, bis(trifluoroborane)-5-nitro-2-(trifluoromethyl) benzimidazolide (BTNTB−), with the calculated intrinsic anion oxidation potential of 5.50 V vs. Li+/Li, can be considered as a potential candidate for high voltage Li-ion batteries.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.