物理化学学报2012，Vol.28Issue(4)：818-821,4.DOI:10.3866/PKU.WHXB201201132
过充电保护添加剂1,4-二甲氧基苯的反应机理
Reaction Mechanism of 1,4-Dimethoxy Benzene as an Overcharge Protection Additive
摘要
Abstract
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-~ for B3LYP and MP2,respectively.关键词
锂离子电池/过充电保护添加剂/1,4-二甲氧基苯/反应机理/密度泛函理论Key words
Lithium ion battery/Overcharge protection additive/1,4-Dimethoxy benzene/Reaction mechanism/Density functional theory分类
化学化工引用本文复制引用
李田田,王朝阳,邢丽丹,李伟善,彭彬,许梦清,顾凤龙,胡社军..过充电保护添加剂1,4-二甲氧基苯的反应机理[J].物理化学学报,2012,28(4):818-821,4.基金项目
国家自然科学基金-广东省人民政府自然科学联合基金(U1134002)和广东省自然科学基金(10351063101000001)资助项目 （U1134002）
