Electrolyte Solvation and Ionic Association. V. Acetonitrile-Lithium Bis(fluorosulfonyl)imide (LiFSI) Mixtures

Journal Article · Tue Sep 30 00:00:00 EDT 2014 · Journal of the Electrochemical Society, 161(14):A2042-A2053

DOI:https://doi.org/10.1149/2.0101414jes· OSTI ID:1167619

Han, Sang D.; Borodin, Oleg; Seo, D. M.; Zhou, Zhi B.; Henderson, Wesley A.

Electrolytes with the salt lithium bis(fluorosulfonyl)imide (LiFSI) have been evaluated relative to comparable electrolytes with other lithium salts. Acetonitrile (AN) has been used as a model electrolyte solvent. The information obtained from the thermal phase behavior, solvation/ionic association interactions, quantum chemical (QC) calculations and molecular dynamics (MD) simulations (with an APPLE&P many-body polarizable force field for the LiFSI salt) of the (AN)n-LiFSI mixtures provides detailed insight into the coordination interactions of the FSI- anions and the wide variability noted in the electrolyte transport property (i.e., viscosity and ionic conductivity).

• Research Organization: Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 1167619
• Report Number(s): PNNL-SA-104882
• Journal Information: Journal of the Electrochemical Society, 161(14):A2042-A2053, Journal Name: Journal of the Electrochemical Society, 161(14):A2042-A2053
• Country of Publication: United States
• Language: English