A method for modelling polymer electrolyte decomposition during the Li-nucleation process in Li-metal batteries.

ABSTRACT: Elucidating the complex degradation pathways and formed decomposition products of the electrolytes in Li-metal batteries remains challenging. So far, computational studies have been dominated by studying the reactions at inert Li-metal surfaces. In contrast, this study combines DFT and AIMD calculations to explore the Li-nucleation process for studying interfacial reactions during Li-plating by introducing Li-atoms close to the metal surface. These Li-atoms were added into the PEO polymer electrolytes in three stages to simulate the spontaneous reactions. It is found that the highly reactive Li-atoms added during the simulated nucleation contribute to PEO decomposition, and the resulting SEI components in this calculation include lithium alkoxide, ethylene, and lithium ethylene complexes.

SUBMITTER: Wu LT 

PROVIDER: S-EPMC10239748 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature