TY - JOUR ID - 79216 TI - Phthalimide Derivatives: New Promising Additives for Functional Electrolyte in Lithium-ion Batteries JO - Chemical Methodologies JA - CHEMM LA - en SN - 2645-7776 AU - Mosallanejad, Behrooz AD - Department of chemistry, Amirkabir University of Technology, Tehran, Iran Y1 - 2019 PY - 2019 VL - 3 IS - 2 SP - 261 EP - 275 KW - Electrolyte additive KW - DFT computation KW - Solid electrolyte interface KW - Lithium-ion battery KW - Phthalimide derivatives DO - 10.22034/chemm.2018.155768.1109 N2 - 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.  UR - https://www.chemmethod.com/article_79216.html L1 - https://www.chemmethod.com/article_79216_95a90bbfc4f8a1466c0ae87ab784b197.pdf ER -