van Rhee, T.Bebeda, Avhapfani Wendy2016-08-262016-08-262015-02-19Bebeda, A.W. 2015. Synthesis and properties of some electrolyte additives for lithium-ion batteries. . . http://hdl.handle.net/11602/649http://hdl.handle.net/11602/649Department of ChemistryAs an alternative energy source, lithium ion batteries have become increasingly important with a wide range of applications in industry, and many international companies are investing in this big project. This study was aimed at the development of safer lithium-ion power sources by using new organic additives to overcome the possible safety problems. In this study, the conformations and energies of several synthesized boronates were investigated through computational study using density functional theory (DFT) with the Becke’s three-parameter hybrid method utilizing the Lee-Young-Parr correlation functional (B3LYP). After initial energy optimization using Møller-Plesset Perturbation theory (MP2), the conformational preferences and energetics in vacuo were investigated using DFT calculations and the 6-31G(d,p) basis set. Subsequently, cyclic voltammetry and electrochemical impedance spectroscopy were used to characterize the compounds in terms of their usefulness as electrolyte additives. At least two of these show excellent promise for use in lithium-ion batteries.enBoronateUCTDConformationElectrochemistryElectrolyteLithium-ion batteryLumo enegryOrganic additiveElectrolytesAmpholytesElectrolytes solutionsLithium cellsLithiumDissertationBebeda AW. Synthesis and properties of some electrolyte additives for lithium-ion batteries. []. , 2015 [cited yyyy month dd]. Available from: http://hdl.handle.net/11602/649Bebeda, A. W. (2015). <i>Synthesis and properties of some electrolyte additives for lithium-ion batteries</i>. (). . Retrieved from http://hdl.handle.net/11602/649Bebeda, Avhapfani Wendy. <i>"Synthesis and properties of some electrolyte additives for lithium-ion batteries."</i> ., , 2015. http://hdl.handle.net/11602/649TY - Dissertation AU - Bebeda, Avhapfani Wendy AB - As an alternative energy source, lithium ion batteries have become increasingly important with a wide range of applications in industry, and many international companies are investing in this big project. This study was aimed at the development of safer lithium-ion power sources by using new organic additives to overcome the possible safety problems. In this study, the conformations and energies of several synthesized boronates were investigated through computational study using density functional theory (DFT) with the Becke’s three-parameter hybrid method utilizing the Lee-Young-Parr correlation functional (B3LYP). After initial energy optimization using Møller-Plesset Perturbation theory (MP2), the conformational preferences and energetics in vacuo were investigated using DFT calculations and the 6-31G(d,p) basis set. Subsequently, cyclic voltammetry and electrochemical impedance spectroscopy were used to characterize the compounds in terms of their usefulness as electrolyte additives. At least two of these show excellent promise for use in lithium-ion batteries. DA - 2015-02-19 DB - ResearchSpace DP - Univen KW - Boronate KW - Conformation KW - Electrochemistry KW - Electrolyte KW - Lithium-ion battery KW - Lumo enegry KW - Organic additive LK - https://univendspace.univen.ac.za PY - 2015 T1 - Synthesis and properties of some electrolyte additives for lithium-ion batteries TI - Synthesis and properties of some electrolyte additives for lithium-ion batteries UR - http://hdl.handle.net/11602/649 ER -