Phthalimide Derivatives: New Promising Additives for Functional Electrolyte in Lithium-ion Batteries

Vinylene carbonate (VC) is the most well-known additive for current lithium-ion batteries (LIBs). Low anodic stability or insufficient oxidation stability as a drawback of VC affected LIBs performance, especially in high voltage applications. As computational screening is faster and much less expensive than experimental trial and error testing, by using density functional theory (DFT) computations, phthalimide derivatives are screened as promising solid electrolyte interface (SEI) forming additives in LIBs. Our computational screening comprising frontier orbital energy, binding energy, and redox potentials shows that phthalimide derivatives are promising candidates as SEI-forming additives on graphite anode in ethylene carbonate (EC), and propylene carbonate (PC), based electrolytes. Additionally, four phthalimide derivatives including 3-nitrophthalimide, N-chlorophthalimide, 3,4,5,6-tetrachlorophthalimide, and phthalimide itself, due to their higher anodic stability and also reduction potential compared to VC, can be used as future alternatives of VC for LIBs.