Correlating Li+ Solvation Sheath Structure with Interphasial Chemistry on Graphite

In electrolytes with unique electrochemical signature, the structure of Li+ solvation sheath was quantitatively analyzed in correlation with its electrochemical behavior on graphitic anodes. For the first time, a direct link between Li+ solvation sheath structure and formation chemistry of the solid electrolyte interphase (SEI) is established. Quantum chemistry calculations and molecular dynamics simulations were performed to explain the observed reversed preference of propylene carbonate (PC) over ethylene carbonate (EC) by Li+.