(644e) Computational and Experimental Investigation of Stable Polymer-Based Electrolytes for Li-O2 Batteries
AIChE Annual Meeting
2016
2016 AIChE Annual Meeting
Engineering Sciences and Fundamentals
Lithium and Beyond: Fundamental Advances in High Performance Batteries II
Thursday, November 17, 2016 - 9:50am to 10:10am
The aforementioned computational screening test was performed on a library of small molecules with representative functional groups. The calculations were validated against experiments. In particular, the oxidation potentials of a range of lithium sulfonamide salts (side-chain candidates in the polymer design) were computed and compared to the electrochemical stability windows determined experimentally. Our comprehensive computational screening methods allow us to identify stable functional groups and select promising candidates for the polymer electrolyte backbone as well as side-chain groups. A number of chemically and electrochemically stable small molecules were identified, and their molecular structures provide valuable insight into the design of stable polymer electrolytes.