Multiscale Investigation of the Diffusion Mechanism within the Solid–Electrolyte Interface Layer: Coupling Quantum Mechanics, Molecular Dynamics, and Macroscale Mathematical Modeling

The solid-electrolyte interface (SEI) layer has a critical role in Li-ion batteries' (LIBs) life span. The SEI layer, even in modern commercial LIBs, is responsible for more than 50% of capacity loss. Due to the inherent complexity in studying the SEI layer, many aspects of its performance and characteristics, including diffusion mechanisms in this layer, are unknown. As a result, most mathematical models use a constant value of the diffusion …