First-Principles Calculation Study on Solid Electrolyte Interphase (SEI) in Lithium Ion Battery

Abstract

Solid electrolyte interphase (SEI) is formed under the first charging at the interface between anode and electrolyte solution in Lithium ion battery (LIB), and governs the performance and the safety. However, the difficulty in in-situ measurements as well as operando measurements has prevented substantial understanding of the interfacial phenomena and processes on the electronic and atomic scale. To resolve such issues, theoretical calculations with sufficient accuracy play an important role. In this paper, I provide a comprehensive survey of density-functional-theory-based first-principles calculations studies on the SEI-related microscopic mechanisms, including our recent works