Analysis of Solid-State Electrolytes for Li-Ion Batteries Using a Multiscale Molecular Dynamics Approach

Abstract

Metal lithium anodes are excellent alternatives for Li-ion batteries; however, nonuniform plating and swelling of the anode upon lithiation causes the growth of lithium dendrites, among few other problems. One possible solution to this, and perhaps the other problems, is the use of solid-state electrolytes. Our approach to analyze the use of solid-state electrolytes is based on performing a multiscale computational approach using quantum and classical molecular dynamics simulation techniques. We will present our study of the properties of the two above new types of materials for anodes and electrolytes as parts of a full nanobattery,1-4 whereby the properties of their solid electrolyte interphases will be determined. The speciation of several interfaces of lithium-metal anodes with electrolytes such as sulfides, halogenated phosphor-sulfides, halogenated nitrades, and few others of present interest will be presented. Since these simulations require the use of full nanobatteries, thus, they also require the presence of a cathode, and since sulfur and spinel structures are also potential alternatives, we will use related cathodes in our nanobatteries. Selis, L. A.; Seminario, J. M., Dendrite Formation in Anodes of Lithium-Ion Batteries. RSC – Advances, 2018, 8, 5255-5267.Galvez-Aranda, D. E.; Seminario, J. M., Simulations of a LiF Solid Electrolyte Interphase Cracking on Silicon Anodes Using Molecular Dynamics. J. Electrochem. Soc. 2018, 165, A717-A730.Ponce, V.; Galvez-Aranda, D. E.; Seminario, J. M., Analysis of a Li-Ion Nanobattery with Graphite Anode Using Molecular Dynamics Simulations. J. Phys. Chem. C 2017, 121, 12959–12971.Galvez-Aranda, D. E.; Ponce, V.; Seminario, J. M., Molecular Dynamics Simulations of the First Charge of a Li-Ion—Si-Anode Nanobattery. J. Mol. Model. 2017, 23, 120.