Comparative calculation on Li+ solvation in common organic electrolyte solvents for lithium ion batteries
Liu Qi, Wu Feng †, Mu Daobin ‡, Wu Borong
(a) The ΔG plots for Li+ solvation reactions with EMC and DEC respectively. (b) The solvation structure models of nDEC-Li+ and nEMC-Li+. White, dark gray, violet, and red spheres represent H, C, Li, and O ions/atoms, respectively. Theoretical infrared spectrum of (c) DEC and (d) EMC solvation Li+ complexes with different Li+ concentration.
