Despite the rapid developments of advanced electrolytes including a variety of additives in recent years, little is known on the differences in cycling behaviors of electrolytes using various solvents. For example, it is possible to cycle a cell in the ethylene carbonate (EC)-based electrolyte, whereas exfoliation of graphite occurs in the propylene (PC)-based electrolyte. For linear carbonate solvents, the lithium intercalates into graphite in the dimethyl carbonate (DMC)- or ethyl methyl carbonate (EMC)-based electrolyte, while no lithium intercalation has been observed in the diethylene carbonate (DEC)-based electrolyte. In this study, density functional theory (DFT) calculations and classical molecular dynamics (MD) simulations have been performed for a series of carbonate-based electrolytes including EC, PC, DMC, EMC, and DEC as the solvent in order to gain insight into the differences in cycling characteristics.

Computer modeling of cycling characteristics of lithium-ion batteries in different electrolytes

243rd National Meeting (2012)

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