A novel calculation strategy for optimized prediction of the reduction of electrochemical window at anode

The reduction of the electrochemical window (EW) electrolytes plays a significant role in assessing their compatibility with anode lithium-ion batteries. However, accurate calculation EW is still challenging due to missing solvation effects, condensation kinetic factors, and passivation on anodes. theoretical prediction intrinsic apparent confirmed by comprehensive experimental analysis ethylene carbonate-dimethyl carbonate (EC-DMC) electrolytes, combining linear sweep voltammetry (LSV) gas chromatography-mass spectrometry (GC-MS). proposed novel normal distribution theory model can quantitatively explain current density from LSV affirm acetaldehyde (MeCHO) as one primary products EC. solvent effect restricts EC-DMC without lithium salt 2.6 V (vs. Li + /Li) arising Marcus–Gerischer MeCHO broadens 0.3 lowest unoccupied molecular orbital (LUMO) for produced thermal motion. In addition, depends intensively salt, resulting more complicated influences EW.