Reaction Mechanism of 1,4-Dimethoxy Benzene as an Overcharge Protection Additive

2012 
The reaction mechanism of 1,4-dimethoxybenzene (p-DMOB) as an overcharge protection additive for lithium ion batteries was determined by theoretical calculation of density functional theory (DFT) at the level of B3LYP/6-311+G(d,p) and MP2/6-311+G(d,p). It was found that p-DMOB is oxidized prior to the solvents, ethyl methyl carbonate, dimethyl carbonate, and ethylene carbonate, when the lithium ion battery is overcharged. The calculated oxidative potentials of p-DMOB by B3LYP and MP2 methods are well in agreement at 4.12 and 4.05 V (vs Li/Li + ), respectively. The initial oxidation of p-DMOB involves a
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