First-Principles-Based Optimized Design of Fluoride Electrolytes for Sodium-Ion Batteries.

ABSTRACT: Because of the abundance and low cost of sodium, sodium-ion batteries (SIBs) are next-generation energy storage mediums. Furthermore, SIBs have become an alternative option for large-scale energy storage systems. Because the electrolyte is a critical component of SIBs, fluorination is performed to improve the cycling performance of electrolytes. Based on the first-principles study, we investigated the effects of the type, quantity, and relative position relationships of three fluorinated units, namely -CF₁, -CF₂, and -CF₃, on the cyclic ester molecule ethylene carbonate (EC) and the linear ether molecule 1,2-dimethoxylethane (DME). The optimal fluorination was proposed for EC and DME by studying the bond length, highest occupied molecular orbital, lowest un

SUBMITTER: Lu S 

PROVIDER: S-EPMC9611088 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature