A Critical Analysis of Chemical and Electrochemical Oxidation Mechanisms in Li-Ion Batteries.

ABSTRACT: Electrolyte decomposition limits the lifetime of commercial lithium-ion batteries (LIBs) and slows the adoption of next-generation energy storage technologies. A fundamental understanding of electrolyte degradation is critical to rationally design stable and energy-dense LIBs. To date, most explanations for electrolyte decomposition at LIB positive electrodes have relied on ethylene carbonate (EC) being chemically oxidized by evolved singlet oxygen (¹O₂) or electrochemically oxidized. In this work, we apply density functional theory to assess the feasibility of these mechanisms. We find that electrochemical oxidation is unfavorable at any potential reached during normal LIB operation, and we predict that previously reported reactions between the EC and ¹O

SUBMITTER: Spotte-Smith EWC 

PROVIDER: S-EPMC10801690 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature