Abstract
Challenges with the quantum chemistry based-screening of electrochemical stability of solvents and salts with potential applications in lithium batteries are discussed. Initial high throughput screening of carbonate and phosphate-based electrolyte solvents provided insight into first and second reduction and oxidation potentials and reorganization energies of these solvents. It has been found that it was important to include a lithium cation in the screening of semifluorinated solvents. Two reduction pathways has been found for lithium complexed with semifluorinated solvents and salts such as lithium bis(fluorosulfonyl)imide (LiFSI): the low rate defluorination reaction occurring at high potentials and fast solvent or anion reduction occurring at significantly lower potentials. A spontaneous deprotonation of carbonate solvents at the surface of the completely de-lithiated LiNi0.5Mn1.5O4 cathode has been found.
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