The Study on Prediction of Oxidative Decomposition Potential by Comparison between Simulation and Electrochemical Methods to Develop the Binder for High-voltage Lithium-ion Batteries
Abstract:: As the development of available binder in the harsh conditions is needed, we propose the proper binder for high-voltage lithium-ion secondary batteries based on the quantum chemistry modeling. The optimized structures, HOMO (Highest Occupied Molecular Orbital) energies and ionization potentials of 4 binders, which were considered from monomer to tetramer, were investigated by the semi-empirical and DFT (Density Functional Theory) calculations. The results show that the ionization potential values by calculat… Show more
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