A previous systematic study1 of the solvent/solvent, solvent/anion complexes using quantum chemistry methods will be extended to a wide range of possible battery electrolytes. The relation between the rate of oxidation reaction and oxidation potential will be established and compared with the linear sweep voltammetry measurements. Oxidative stability from quantum chemistry calculations showed oxidation stability of the model system for the carbonate-based electrolytes to be below 5 V vs. Li+/Li even on non-active electrodes. Electrolyte oxidation reactions in bulk electrolytes will be contrasted with those observed on model electrode surfaces. References 1. Borodin, O.; Behl, W.; Jow, T. R., Oxidative Stability and Initial Decomposition Reactions of Carbonate, Sulfone, and Alkyl Phosphate-Based Electrolytes. J. Phys. Chem. C 2013,  117, 8661-8682.

Oxidation stability and decomposition reactions of battery electrolytes and additives in bulk and at interfaces

248th National Meeting (2014)

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