文献类型：期刊文献

英文题名：The Stability of Redox Shuttles for Overcharge Protection in Lithium-Ion Cells: Studied by a Computational Model and Molecular Orbital Analysis

作者：Chen, Jian-Hua[1];He, Li-Ming[1];Wang, Richard L.[1]

机构：[1]E China Univ Sci & Technol, Dept Phys, Shanghai 200237, Peoples R China

年份：2013

卷号：160

期号：1

起止页码：A155

外文期刊名：JOURNAL OF THE ELECTROCHEMICAL SOCIETY

收录：;EI(收录号：20131516200616);WOS:【SCI-EXPANDED(收录号:WOS:000313578400023)】；

语种：英文

外文关键词：Electrolytes - Lithium - Molecular orbitals - Redox reactions - Computation theory - Computational methods - Polymerization

摘要：In this work, we use a computational model, the E-b(ER) model, and the molecular orbital theory to investigate the relationship between the molecular structures and the stabilities of three redox shuttle electrolyte additives for overcharge protection in Li ion cells: unstable 1,4-dimethoxybenzene (DMB), unstable 2,3,5,6-tetrafluoro-1,4-di-tertbytoxybenzene (TFDTB) and stable 2,5-di-tertbutyl-1,4-dimethoxybenzene (DTDMB). We propose a pathway for the proton elimination and polymerization reactions of the DMB cations, the dimerization-assistant proton elimination and polymerization reactions, and also discuss the connection of the E-b(ER) model with the chemical/electrochemical reactions, in which the redox shuttle cations are involved in Li ion cells. (C) 2012 The Electrochemical Society. [DOI: 10.1149/2.007302jes] All rights reserved.