Correlation between the Stability of Redox Shuttles in Li Ion Cells and the Reactivity Defined by the Binding Energy of Redox Shuttle Cations with Ethyl Radical

In the process of searching for stable redox shuttles for overcharge protection in Li ion cells, Wang and Dahn have developed a computational model to study the stability of the redox shuttles. In this model the reactivity of a redox shuttle, defined by the binding energy E-b(ER) of the redox shuttle cation in a model reaction with the ethyl radical, ER, is used to relate to the stability of the redox shuttle. In this work, we will present the correlation of the calculated E-b(ER) values with the experimental stability of redox shuttles in Li ion cells for three categories of molecules: the benzene derivatives, the 10-methylphenothiazine (MPT) - like molecules and the molecules with a nitrogen atom as the redox center. (C) 2012 The Electrochemical Society. [DOI: 10.1149/2.034210jes] All rights reserved.