Premium
Theoretical Study of the Reductive Decomposition of Vinylethylene Sulfite as an Additive in Lithium Ion Battery
Author(s) -
Leggesse Ermias Girma,
Wei TingYi,
Nachimuthu Santhanamoorthi,
Jiang J. C.
Publication year - 2016
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.201600076
Subject(s) - chemistry , sulfite , electrolyte , lithium (medication) , decomposition , battery (electricity) , ion , electrode , inorganic chemistry , chemical engineering , organic chemistry , power (physics) , medicine , physics , endocrinology , quantum mechanics , engineering
Lithium ion batteries (LIBs) have been used as power sources for advanced portable devices owing to their high energy density and availability in a wide temperature. In a typical LIB system, a protective film called solid electrolyte interface (SEI) usually will be formed on the negative electrode surface. The understanding of the formation mechanism and components of this film is mandatory as it dictates the overall battery performance. Although the amount of additive in an electrolyte composition is not much, it substantially plays an important role and could affect the efficiency and stability of the lithium ion battery. In this study, we have investigated the reductive decomposition mechanism and film forming ability of vinylethylene sulfite (VES), which is a derivative of ethylene sulfite. Based on our DFT calculations, VES, with lower LUMO, tends to undergoes reduction prior to EC or PC. With respect to the reductive decomposition of VES, (VES‐)Li + (EC) and (VES‐)Li + (EC) 2 , the final primary products which could form the protective SEI film were found to be Li 2 SO 3 , (C 2 H 3 OSO 2 Li) 2 , CH 3 CH(OSO 2 Li)CH 2 OCO 2 Li.