Atomistic Scale Modeling of Anode/Electrolyte Interfaces in Li-Ion Batteries

A key issue in lithium-ion batteries is understanding the solid electrolyte interphase (SEI) resulting from a reductive reaction on the anode/electrolyte interface. The presence of the SEI layer affects the transport behavior of the ions and electrons between the anode and electrolyte. Despite the influence on interfacial properties, the formation and evolution mechanism of the SEI layer are unclear owing to their complexity and dynamic nature. Atomistic-scale simulations have promoted the understanding of the reaction mechanism on the anode/electrolyte interface, the formation and evolution of the SEI layer, and their fundamental properties. This Perspective discusses the modeling and interpretations of anode/SEI/electrolyte interfaces through computational methods at the atomic-scale and highlights interfacial modeling techniques for a realistic interface design, which can overcome the limited time and length scale with high accuracy.