Oxidative decomposition reactions of common cyclic carbonates in the presence of BF anions were investigated using density functional theory. A polarized continuum model was utilized to model solvent effects in the oxidation of ethylene carbonate (EC) and propylene carbonate (PC) clusters. We have found that the presence of BF significantly reduces EC and PC oxidation stability, from 7.11 to 6.17 and from 7.10 to 6.06 V (vs Li/Li), respectively. The sequence of EC and PC oxidative decomposition paths and the oxidative products were affected by the BF anion. The decomposition products of the oxidized EC-BF contained CO, vinyl alcohol, and acetaldehyde, while the decomposition products of the oxidized PC-BF contained CO, acetone, and propanal, in agreement with the previous experimental studies. The oxidative decomposition reactions for PC-BF are compared with those for the isolated PC, PC PC-ClO, and PC-PF.
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