Bibliographic Details
| Title: |
High Correlation Between Li + Solvation Energy and Li + Ionic Conductivity in Lithium Metal Battery Electrolytes. |
| Authors: |
Choi, Jihoon1 (AUTHOR) chchc2059@gmail.com, Han, Young-Kyu1 (AUTHOR) ykenergy@dongguk.edu |
| Source: |
International Journal of Molecular Sciences. Dec2024, Vol. 25 Issue 24, p13268. 12p. |
| Subject Terms: |
*IONIC conductivity, *BINDING energy, *SOLVENTS, *ELECTROLYTES, *ANIONS |
| Abstract: |
In lithium metal batteries, accurately estimating the Li+ solvation ability of solvents is essential for effectively modulating the Li+ solvation sheath to form a stable interphase and achieve high ionic conductivity. However, previous studies have shown that the theoretically calculated Li+ binding energy, commonly used to evaluate solvation ability, exhibits only a moderate correlation with experimentally measured ionic conductivity (R2 = 0.68). In this study, to determine the effective theoretical descriptor for evaluating the solvation ability, Li+ solvation energy was adopted instead of Li+ binding energy, and its correlation with ionic conductivity was compared. Using a sophisticated calculation model that considers the Li+ counter anion and solvent, it was demonstrated that the tendency between the calculated Li+ solvation energies and experimentally measured ionic conductivities is highly consistent (R2 = 0.97). Therefore, Li+ solvation energy is suggested as the theoretical descriptor for evaluating solvation ability. All these findings encourage the development of effective molecular design of solvents for lithium metal batteries. [ABSTRACT FROM AUTHOR] |
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