Toward a Mechanistic Model of Solid–Electrolyte Interphase Formation and Evolution in Lithium-Ion Batteries

The formation of passivation films by interfacial reactions, though critical for applications ranging from advanced alloys to electrochemical energy storage, is often poorly understood. In this work, we explore the an exemplar film, solid–electrolyte interphase (SEI), which responsible stabilizing lithium-ion batteries. Using stochastic simulations based on quantum chemical calculations and data-driven reaction networks, directly model competition between SEI products at a mechanistic level first time. Our results recover Peled-like separation into inorganic organic domains resulting rich reactive without fitting parameters experimental inputs. By conducting accelerated elevated temperature, track evolution, confirming postulated reduction lithium ethylene monocarbonate dilithium H2. These findings furnish fundamental insights dynamics illustrate path forward toward predictive understanding passivation.