F. Ren, Wenhua Zuo, Xuerui Yang
Feb 22, 2019
Citations
0
Influential Citations
11
Citations
Journal
The Journal of Physical Chemistry C
Abstract
The reliable electrolyte additives are critically important to satisfy the rapidly increasing demand for electrical energy storage with safety, low cost, long life, and high-energy/power density. As an effective electrolyte additive, ethylene sulfite (ES) is widely used in lithium-ion batteries to improve their cycling performance at low temperature. However, its working mechanism, particularly in ethylene carbonate (EC)-based electrolyte, is still elusive. Here, we present a comprehensive theoretical study of the reduction mechanism of ES in EC-based electrolyte with the ring-opening reaction followed by dimerization reaction and/or the second-electron reduction path. The effects of participation of cosolvents such as diethyl carbonate (DMC), ethyl methyl carbonate (EMC), and dimethyl sulfite (DMS) on the ring-opening reaction process of ES were also carefully investigated. Based on our calculation results, the reactivity order of the clusters (ES)Li+(M) (M = EC, PC, VC, DMC, DMS, and EMC) is shown as fo...