ArticleChemphyschem : a European journal of chemical physics and physical chemistry2026
Understanding Electrolyte Decomposition and Interphase Formation at Li Metal Anode in Glyme-Based Electrolytes via Density Functional Theory Simulations.
Article in Chemphyschem : a European journal of chemical physics and physical chemistry, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
The stability of the solid electrolyte interphase (SEI) on lithium metal anodes is critical to improving the performance and safety aspects of rechargeable batteries. In this work, density functional theory-based molecular dynamics (DFT-MD) is used to investigate the interfacial decomposition pathways of an equimolar LiTFSI-tetraglyme (G4) electrolyte on the Li(100) surface at 350 and 500 K. The simulations predict a rapid decomposition for the TFSI anion at the interface, while tetraglyme molecules remain intact throughout the simulation. Bader charge analysis and projected density of states (PDOS) calculations show the anode stripping via charge transfer from the Li metal surface to the TFSI anion fragments, driving continuous electrolyte degradation. This study provides atomic-level description into the origin of various SEI components (Li
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