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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical study of the reductive decomposition of ethylene sulfite: A film-forming electrolyte additive in lithium ion batteries
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Theoretical study of the reductive decomposition of ethylene sulfite: A film-forming electrolyte additive in lithium ion batteries

机译：亚硫酸亚乙酯还原分解的理论研究：锂离子电池中成膜电解质添加剂

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摘要

The role of ethylene sulfite (ES) as an electrolyte additive for lithium ion batteries is explained by investigating the one- and two-electron reductive decomposition of ES and (ES)Li~+(PC)_n (n = 0-2), both in vacuum and solvent, with the aid of high-level density functional theory calculations. The open-chain radical, which is formed as a result of reduction of ES in solvent without first being coordinated with Li+, is further stabilized by a dissolved lithium ion. The resulting more stable intermediate releases a somewhat large amount of energy, which is utilized in the formation of a subsequent radical anion. On the basis of the study on the reductive decomposition of ES, (ES)Li~+(PC), and (ES)Li~+(PC)_2, the major products that are responsible for the formation of a protective solid electrolyte interphase film are Li_2SO_3, (CH_2OSO_2Li)_2, CH_3CH(OSO_2Li)CH_2OCO_2Li, and ROSO_2Li.
机译：通过研究ES和（ES）Li〜+（PC）_n（n = 0-2）的单电子和二电子还原分解，可以解释亚硫酸亚乙酯（ES）作为锂离子电池电解质添加剂的作用，借助高密度密度泛函理论计算，无论是在真空还是在溶剂中。由于溶剂中ES减少而未先与Li +配位而形成的开链自由基通过溶解的锂离子进一步稳定。所得的更稳定的中间体释放出一定量的能量，该能量用于随后的自由基阴离子的形成。在对ES，（ES）Li〜+（PC）和（ES）Li〜+（PC）_2的还原分解的研究的基础上，这些主要产物负责形成保护性固体电解质中间相膜是Li_2SO_3，（CH_2OSO_2Li）_2，CH_3CH（OSO_2Li）CH_2OCO_2Li和ROSO_2Li。

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