QC and MD Modelling for Predicting the Electrochemical Stability Window of Electrolytes: New Estimating Algorithm

The electrolyte is an important component of lithium-ion batteries, especially when it comes to cycling high-voltage cathode materials. In this paper, we propose algorithm for estimating both the oxidising and reducing potential electrolytes using molecular dynamics quantum chemistry techniques. This can help determine composition structure solvate complexes formed a salt dissolved in mixture solvents. To develop confirm efficiency algorithm, LiBF4 solutions binary mixtures ethylene carbonate (EC)/dimethyl (DMC) sulfolane (SL)/dimethyl were studied. these systems determined according dynamics. Quantum chemical estimation thermodynamic oxidative stability made possible establish which make most significant contribution electrochemical system. method also be used additive value oxidation reduction potentials electrolyte, along with each complex overall electrolyte. Theoretical calculations confirmed experimentally course studying by step-by-step polarisation inert electrodes. Thus, main aim study demonstrate possibility developed select optimal solvent ratio achieve predicted redox stability.