Density functional theory calculations for ethylene carbonate-based binary electrolyte mixtures in lithium ion batteries
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Accepted version
Date
2013-12-25
Authors
Bhatt, Mahesh Datt
O'Dwyer, Colm
Journal Title
Journal ISSN
Volume Title
Publisher
Elsevier
Published Version
Abstract
The density functional theory (DFT) calculations have been performed to investigate the interaction of Li+ with various organic solvents widely used as Li ion rechargeable battery electrolytes such as ethylene carbonate (EC), propylene carbonate (PC), dimethyl carbonate (DMC), diethyl carbonate (DEC), ethyl methyl carbonate (EMC); and their EC-based binary mixtures at the level of B3LYP/6-31G (d). The interaction of Li+ with these solvents has been calculated in terms of electronic structures of clusters of the mixtures of organic solvents including a lithium ion. The main objective of our investigation is to help in understanding a stable and enhancing ionic transfer at graphite/electrolyte interface assisted by the mixtures of the solvents. The calculated results favor the stability of EC-based binary mixtures and high EC-content binary mixture systems. In infrared (IR) vibrational spectra, the IR active modes of the solvent show significant changes due to the cation-solvent interaction.
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Keywords
Lithium ion battery , Electrolytes , Solvent , SEI layer , Electronic structure
Citation
Bhatt, M. D. and O'Dwyer, C. (2014) 'Density functional theory calculations for ethylene carbonate-based binary electrolyte mixtures in lithium ion batteries', Current Applied Physics, 14(3), pp. 349-354. doi: 10.1016/j.cap.2013.12.010