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batteries Article QC and MD Modelling for Predicting the Electrochemical Stability Window of Electrolytes: New Estimating Algorithm Yuri A. Dobrovolsky 1,2,*, Margarita G. Ilyina 3,4 , Elizaveta Y. Evshchik 2 , Edward M. Khamitov 3,4 , Alexander V. Chernyak 2, Anna V. Shikhovtseva 2, Tatiana I. Melnikova 5, Olga V. Bushkova 2,6 and Sophia S. Borisevich 2,4 1 2 3 4 5 6 * Correspondence: dobr62@mail.ru Abstract: 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 an algorithm for estimating both the oxidising and reducing potential of electrolytes using molecular dynamics and quantum chemistry techniques. This algorithm can help to determine the composition and structure of the solvate complexes formed when a salt is dissolved in a mixture of solvents. To develop and confirm the efficiency of the algorithm, LiBF4 solutions in binary mixtures of ethylene carbonate (EC)/dimethyl carbonate (DMC) and sulfolane (SL)/dimethyl carbonate (DMC) were studied. The structure and composition of the complexes formed in these systems were determined according to molecular dynamics. Quantum chemical estimation of the thermodynamic and oxidative stability of solvate complexes made it possible to establish which complexes make the most significant contribution to the electrochemical stability of the electrolyte system. This method can also be used to determine the additive value of the oxidation and reduction potentials of the electrolyte, along with the contribution of each complex to the overall stability of the electrolyte. Theoretical calculations were confirmed experimentally in the course of studying electrolytes by step-by-step polarisation using inert electrodes. Thus, the main aim of the study is to demonstrate the possibility of using the developed algorithm to select the optimal composition and solvent ratio to achieve predicted redox stability. Keywords: liquid electrolytes; lithium-ion batteries; cationic and anionic complexes; molecular dynamics; quantum chemical calculations; redox stability of complexes 1. Introduction The almost threefold increase in the energy density of lithium-ion batteries (LIBs) in recent years has been mainly achieved due to increased electrode capacity. The primary factor that limit further increases the energy intensity of cathode materials is the insufficient electrochemical stability of electrolytes. To increase the energy density in the LIB, high- voltage cathode materials with a discharge voltage of ≥4.5 V can be used. These include layered nickel-rich and lithium- and manganese-rich cathode materials [1–4], LiF-MO nanocomposites (M = Mn, Fe, Co) [4,5], LiCoPO4 [6,7] and others. The electrolytes used in the production of LIBs typically consist of a 1–1.5 M solution of LiPF6 in baseline mixtures of linear and cyclic carbonates, to which functional additives are CHT AFC Sistema, 125009 Moscow, Russia Federal Research Center for Problems of Chemical Physics and Medical Chemistry RAS, 142432 Chernogolovka, Russia Ufa Institute of Chemistry, Ural Federal Research Center, Russian Academy of Sciences, 450054 Ufa, Russia Institute of Cyber Intelligence Systems, National Research Nuclear University MEPhI, 115409 Moscow, Russia Center of Bio- and Chemoinformatics, First Moscow State Medical University I. M. Sechenov, 119048 Moscow, Russia Institute of Solid-State Chemistry, Ural Branch of the Russian Academy of Sciences, 620108 Yekaterinburg, Russia Citation: Dobrovolsky, Y.A.; Ilyina, M.G.; Evshchik, E.Y.; Khamitov, E.M.; Chernyak, A.V.; Shikhovtseva, A.V.; Melnikova, T.I.; Bushkova, O.V.; Borisevich, S.S. QC and MD Modelling for Predicting the Electrochemical Stability Window of Electrolytes: New Estimating Algorithm. Batteries 2022, 8, 292. https://doi.org/10.3390/ batteries8120292 Academic Editor: Carolina Rosero-Navarro Received: 25 October 2022 Accepted: 12 December 2022 Published: 18 December 2022 Publisher’s Note: MDPI stays neutral with regard to jurisdictional claims in published maps and institutional affil- iations. Copyright: © 2022 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https:// creativecommons.org/licenses/by/ 4.0/). Batteries 2022, 8, 292. https://doi.org/10.3390/batteries8120292 https://www.mdpi.com/journal/batteriesPDF Image | REDOX ELECTRODES
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