Citation: LI Tian-Tian, WANG Chao-Yang, XING Li-Dan, LI Wei-Shan, PENG Bin, XU Meng-Qing, GU Feng-Long, HU She-Jun. Reaction Mechanism of 1,4-Dimethoxy Benzene as an Overcharge Protection Additive[J]. Acta Physico-Chimica Sinica, ;2012, 28(04): 818-822. doi: 10.3866/PKU.WHXB201201132 shu

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

LI Tian-Tian ¹ ,
WANG Chao-Yang ¹ ,
XING Li-Dan ¹ ,
LI Wei-Shan ^1,2,3, ,
PENG Bin ¹ ,
XU Meng-Qing ^1,2,3 ,
GU Feng-Long ^1,2,3 ,
HU She-Jun ^1,2,3

1.
1. School of Chemistry and Environment, South China Normal University, Guangzhou 510006, P. R. China;
2. Key Laboratory of Electrochemical Technology on Energy Storage and Power Generation of Guangdong Higher Education Institutes, South China Normal University, Guangzhou 510006, P. R. China;
3. Engineering Research Center of Materials and Technology for Electrochemical Energy Storage (Ministry of Education), South China Normal University, Guangzhou 510006, P. R. China

Received Date: 31 October 2011
Available Online: 13 January 2012
Fund Project: 国家自然科学基金-广东省人民政府自然科学联合基金(U1134002) (U1134002)广东省自然科学基金(10351063101000001)资助项目 (10351063101000001)

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 one-electron transfer resulting in a radical cation p-DMOB^+·. The corresponding energy variations were 701.24 and 728.27 kJ·mol^-1 from B3LYP and MP2 calculations, respectively. The p-DMOB^+· species then loses one proton forming a radical p-DMOB·through the breaking of a C―H bond on the benzene ring, with the corresponding energy variations of 1349.78 and 1810.99 kJ·mol^-1 for B3LYP and MP2, respectively. The p-DMOB·species is unstable and copolymerizes forming an insulated polymer with the corresponding energy variations of -553.37 and -1331.20 kJ·mol^-1 for B3LYP and MP2, respectively.
- Lithium ion battery,
- Overcharge protection additive,
- 1,4-Dimethoxy benzene,
- Reaction mechanism,
- Density functional theory
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