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van Rhee, T. Bebeda, Avhapfani Wendy 2015 2016-08-26T14:15:22Z 2016-08-26T14:15:22Z 2015-02-19 Bebeda, A.W. 2015. Synthesis and properties of some electrolyte additives for lithium-ion batteries. . . http://hdl.handle.net/11602/649 http://hdl.handle.net/11602/649 Bebeda AW. Synthesis and properties of some electrolyte additives for lithium-ion batteries. []. , 2015 [cited yyyy month dd]. Available from: http://hdl.handle.net/11602/649 Bebeda, A. W. (2015). <i>Synthesis and properties of some electrolyte additives for lithium-ion batteries</i>. (). . Retrieved from http://hdl.handle.net/11602/649 Bebeda, Avhapfani Wendy. <i>"Synthesis and properties of some electrolyte additives for lithium-ion batteries."</i> ., , 2015. http://hdl.handle.net/11602/649 TY - 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 - Department of Chemistry M.Sc. (Chemistry) 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. en PDF Boronate Conformation Electrochemistry Electrolyte Lithium-ion battery Lumo enegry Organic additive UCTD Electrolytes Ampholytes Electrolytes solutions Lithium cells Lithium Synthesis and properties of some electrolyte additives for lithium-ion batteries Dissertation open.access