Abstract
We report the theoretical analysis results of thermochemical properties of solvated Li+ ion in propylene carbonate (PC), which is one of the most popular solvents used in the lithium-ion battery composite. In the theoretical calculation, we employed the density functional theory method with the 6-31G basis set using the Gaussian03 package. It has been made clear that the solvation with four PC molecules around a Li+ ion is most favorable. Detailed results of the conventional quantum chemical analyses for these materials will also be presented. Thermochemical properties such as the standard (that is at 298.15 K and 101325 Pa) enthalpy, entropy, and Gibbs energy changes upon the formation of Li+ complexes solvated with PC molecules have been numerated and discussed. Furthermore, we will afford the features of desolvation of the solvated Li+ ion complexes when they interact with the carbon electrode modeled by ovalene molecules.
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