Investigation of the Impact of High Concentration LiTFSI Electrolytes on Silicon Anodes with Reactive Force Field Simulations

The initial formation cycles are critical to the performance of a lithium-ion battery (LIB), particularly in case silicon anodes, where high surface area and extreme volume expansion during cycling make susceptible detrimental side reactions with electrolyte. solid electrolyte interface (SEI) that is formed these serves protect anode from continued reaction electrolyte, its composition reflects In this work, ReaxFF reactive force field simulations were used investigate interactions between ether-based electrolytes LiTFSI salt concentrations (up 4 mol/L) oxide surface. simulation investigations verified galvanostatic testing post-mortem X-ray photoelectron spectroscopy, revealing highly concentrated resulted faster SEIs containing more inorganic species. This study emphasizes importance understanding link SEI formation. approach demonstrates an accessible way tune compositions for optimized without costly, time-consuming experimentation.