Oxidative stability and reduction decomposition mechanism studies on a novel salt: lithium difluoro(sulfato)borate

Lithium difluoro(sulfato)borate (LiBF2SO4) is a novel salt designed for battery electrolyte usage. Limited information is currently available, however, regarding its structure and chemical characteristics. The density functional theory calculation has therefore been used to explore both the oxidative stability and the reduction decomposition mechanism of LiBF2SO4. The results show that the oxidation potential (EOX) for LiBF2SO4 could be calculated using the correlation between the highest occupied molecular orbital energy and the corresponding EOX. In addition, the reduction decomposition mechanism of LiBF2SO4, particularly at a high potential of about 1.7 V (vs. Li/Li+) during the first discharge, has been calculated. In addition, many other electrolyte salts have also been investigated, to broaden the current knowledge of the use of chelato-borates as electrolyte components, to design and select high-performance electrolyte salts for lithium ion batteries, and to predict the chemical and physical characteristics of screening electrolyte salts, with the intent of using this induction for up-coming projected studies.