Density functional theory calculations for ethylene carbonate-based binary electrolyte mixtures in lithium ion batteries |
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Affiliation: | 1. Department of Chemistry, University College Cork, Cork, Ireland;2. Tyndall National Insitute, Lee Maltines, Cork, Ireland |
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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 |
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