Skip to main content
eScholarship
Open Access Publications from the University of California
Refine Search

UC Berkeley

UC Berkeley Previously Published Works bannerUC Berkeley

Ion Association Constants for Lithium Ion Battery Electrolytes from First-Principles Quantum Chemistry

Published Web Location

https://doi.org/10.1149/2.1061914jes
Abstract

We provide a quantum chemical computational framework to calculate ion association constants relevant to lithium ion battery electrolytes. We compare our method to reported experimental values as the solvent, cation, and anion are varied. For solvent, anion, and cation variations, the standard errors are respectively 0.2 eV, 0.12 eV, and 0.11 eV for the chosen data set, where Pearson correlation values are all above 0.92.

Many UC-authored scholarly publications are freely available on this site because of the UC's open access policies. Let us know how this access is important for you.


Top