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中文摘要：
采用密度泛函理论（B3LYP/6-311＋G（d,p））和MP2/6-311＋G（d,p）方法,研究锂离子电池过充电保护添加剂1,4-二甲氧基苯（p-DMOB）的作用机理.计算结果表明,在过充时,p-DMOB优先于溶剂分子（乙基甲基碳酸酯、二甲基碳酸酯、碳酸乙酯）发生氧化反应.用B3LYP和MP2计算所得的p-DMOB理论氧化电位接近,分别为4.12和4.05V（vsLi/Li＋）.p-DMOB氧化时首先失去一个电子,生成p-DMOB＋·正离子自由基,用B3LYP和MP2方法计算所得的相应能量变化分别为701.24和728.27kJ·mol^-1.失去电子后苯环的共轭性受到破坏,随后p-DMOB＋·苯环上的C―H键发生断裂,失去H＋并形成p-DMOB·自由基.用B3LYP和MP2方法计算所得的相应能量变化分别为1349.78和1810.99kJ·mol^-1.p-DMOB·自由基很不稳定,会在电极表面发生聚合反应形成聚合物膜,用B3LYP和MP2方法计算所得的相应能量变化分别为-553.37和-1331.20kJ·mol^-1.
英文摘要：
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,w ith 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.
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