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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 16: Energy Storage and Batteries I

CPP 16.6: Talk

Tuesday, March 18, 2025, 11:00–11:15, H34

Localized highly concentrated electrolytes with perfluorocarbonate diluents enable high-energy-density lithium/sodium metal batteries — •Zhuijun Xu¹, Yinghui Li², Yajun Cheng², Yonggao Xia², and Peter Müller-Buschbaum¹ — ¹TUM School of Natural Sciences, Chair for Functional Materials, 85748 Garching, Germany — ²Ningbo Institute of Materials Technology & Engineering, Chinese Academy of Sciences, Ningbo, Zhejiang, 315201, P. R. China

Localized high-concentration electrolytes (LHCEs) have been widely recognized for their critical role in managing the reversible plating/stripping of alkali metals. multi-functional diluents with more stable physical and chemical properties are crucial for enhancing battery performance and safety. In this study, a variety of solvents, including 4-fluoro-1,3-dioxolan-2-one, 4,4-difluoro-1,3-dioxolan-2-one, cis-4,5-difluoro-1,3-dioxolan-2-one, trans-4,5-difluoro-1,3-dioxolan-2-one, 4,4,5-trifluoro-1,3-dioxolan-2-one, and 4,4,5,5-tetrafluoro-1,3-dioxolan-2-one, were analyzed using Density Functional Theory (DFT) calculations. Further, molecular dynamics (MD) simulations were conducted on the aforementioned solvents and their corresponding LHCEs for lithium/sodium metal batteries (LMBs/ SMBs). A comprehensive set of physical and chemical properties was examined, including the density of the solvent molecules, their highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies, and their binding energies with lithium or sodium ions, distinct solvation structures within various LHCEs.

Keywords: perfluorocarbonate; diluents; Density Functional Theory (DFT); molecular dynamics (MD); lithium/sodium metal batteries