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A method for modelling polymer electrolyte decomposition during the Li-nucleation process in Li-metal batteries
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry. Natl Taiwan Univ Sci & Technol, Dept Chem Engn, Taipei 106, Taiwan.ORCID iD: 0000-0002-4093-9093
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.ORCID iD: 0000-0003-1785-8364
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Condensed Matter Physics of Energy Materials.ORCID iD: 0000-0002-5680-1216
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.ORCID iD: 0000-0002-9862-7375
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2023 (English)In: Scientific Reports, E-ISSN 2045-2322, Vol. 13, no 1, article id 9060Article in journal (Refereed) Published
Abstract [en]

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. Meanwhile, the analysis of atomic charge provides a reliable guideline for XPS spectrum fitting in these complicated multicomponent systems. This work gives new insights into the Li-nucleation process, and experimental XPS data supporting this computational strategy. The AIMD/DFT approach combined with surface XPS spectra can thus help efficiently screen potential polymer materials for solid-state battery polymer electrolytes.

Place, publisher, year, edition, pages
Springer Nature, 2023. Vol. 13, no 1, article id 9060
National Category
Materials Chemistry Physical Chemistry Inorganic Chemistry
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URN: urn:nbn:se:uu:diva-506908DOI: 10.1038/s41598-023-36271-5ISI: 001000764200001PubMedID: 37271770OAI: oai:DiVA.org:uu-506908DiVA, id: diva2:1778850
Funder
Swedish Foundation for Strategic Research, ST19-0095StandUpAvailable from: 2023-07-03 Created: 2023-07-03 Last updated: 2023-07-03Bibliographically approved

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Wu, Liang-TingAndersson, Edvin K. W.Hahlin, MariaMindemark, JonasBrandell, Daniel

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