Phthalimide Derivatives: New Promising Additives for Functional Electrolyte in Lithium-ion Batteries
Journal Title: Chemical Methodologies - Year 2019, Vol 3, Issue 0
Abstract
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.
Authors and Affiliations
Behrooz Mosallanejad
Keywords
Related Articles
- EP ID EP419869
- DOI 10.22034/CHEMM.2018.155768.1109
- Views 107
- Downloads 0
Prediction of Atmospheric Corrosion of Ancient Door Knockers via Neural Networks
The importance of door knockers persuades us to anticipate the atmospheric corrosion through Neural Network (NN) which is validated by data originated from literature. NNs are used in order to anticipate the effective pa...
Iron (III) Phosphate-Catalyzed Condensation Reaction of Amines with Cyclohexyl Isocyanate and Aldehydes user Environmentally condition
Synthesized DCU analogous such as benzoyl-N,N’-dicyclo hexyl urea, N,N’-dicyclohexyl-N-3,5-dinitro benzoyl urea and N,N’-dicyclohexyl-N-[(E)-3-phenylacryloyl]urea were found to possess free radical scavenging activity. B...
Investigation of Adsorption of the Nitrosamine Molecule as a Carcinogen Agent on the AlN Nanotubes: A DFT Study
In this study, chemical reactivity of (4,0) and (5,0) AlN nanotubes by interaction with nitrosamine molecule as a carcinogen agent was investigated using the B3LYP/6-311++G (d) level of theory. The HOMO–LUMO gap, electro...
Evaluation of Ground and Excited State Dipole Moments of 2(3)-tetra(tert-butylphenoxy)phthalocyaninato Zinc(II) from Solvatochromic Data
This article presents a semi-empirical determination of ground state dipole moment (g) and excited state dipole moment (e) of 2(3)-tetra(tert-butylphenoxy)phthalocyaninato zinc(II) (ZnTBPc) using the solvatochromic shi...
Estimation of Anti-dengue Phytochemical Markers Gallic acid, Rutin and Quercetin in Methanolic Extract of Euphorbia hirta (L.) and Tawa-Tawa Capsule Formulation by Validated RP-HPLC Method
Sensitive and precise RP-HPLC method with photo diode array detector has been developed and validated for the simultaneous estimation of three commonly available anti-dengue, anti-cancer and anti-inflammatory phytochemic...