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.
BT - Journal of The Electrochemical Society DA - 10/2019 DO - 10.1149/2.1061914jes IS - 15 LA - eng N2 -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.
PY - 2019 SP - A3554 EP - A3558 ST - J. Electrochem. Soc. T2 - Journal of The Electrochemical Society TI - Ion Association Constants for Lithium Ion Battery Electrolytes from First-Principles Quantum Chemistry VL - 166 SN - 0013-4651 ER -