Some Considerations about the Anodic Limit of Ionic Liquids Obtained by Means of DFT Calculations.

ABSTRACT: Ionic liquids are good candidates as the main component of safe electrolytes for high-energy lithium-ion batteries. The identification of a reliable algorithm to estimate the electrochemical stability of ionic liquids can greatly speed up the discovery of suitable anions able to sustain high potentials. In this work, we critically assess the linear dependence of the anodic limit from the HOMO level of 27 anions, whose performances have been experimentally investigated in the previous literature. A limited r Pearson's value of ≈0.7 is found even with the most computationally demanding DFT functionals. A different model considering vertical transitions in a vacuum between the charged state and the neutral molecule is also exploited. In this case, the best-performing functional (M08-HX

SUBMITTER: Paolone A 

PROVIDER: S-EPMC10217212 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature