Toward the Formation of the Solid Electrolyte Interphase on Alkaline Metal Anodes: Ab Initio Simulations **
Abstract: The transition from lithium‐based energy storage to post lithium systems plays a crucial part in achieving an environmentally sustainable energy infrastructure. Prime candidates for the replacement of lithium are sodium and potassium batteries. Despite being critical to battery performance, the solid electrolyte interphase (SEI) formation process for Na and K batteries remains insufficiently understood, especially compared to the well‐established lithium systems. Using ab initio molecular dynamics (AIMD) simulations based on density functional theory (DFT) calculations, we study the first steps of SEI formation upon the decomposition of typical solvent molecules on lithium, sodium and potassium metal anodes. We find that two dominant products form during the early SEI formation of cyclical carbonates on alkali metal anodes, carbon monoxide and alkali‐carbonate. The carbonate‐producing reaction is thermodynamically favorable for all tested metals, however, Na and K exhibit a much stronger selectivity than Li towards carbonate formation. Furthermore, we propose a previously unknown reaction mechanism for the CO polymerization on metallic lithium.
- Location
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Deutsche Nationalbibliothek Frankfurt am Main
- Extent
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Online-Ressource
- Language
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Englisch
- Bibliographic citation
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Toward the Formation of the Solid Electrolyte Interphase on Alkaline Metal Anodes: Ab Initio Simulations ** ; day:21 ; month:06 ; year:2023 ; extent:9
Batteries & supercaps ; (21.06.2023) (gesamt 9)
- Creator
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Stottmeister, Daniel
Groß, Axel
- DOI
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10.1002/batt.202300156
- URN
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urn:nbn:de:101:1-2023062116031165322462
- Rights
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Open Access; Der Zugriff auf das Objekt ist unbeschränkt möglich.
- Last update
- 14.08.2025, 10:46 AM CEST
Data provider
Deutsche Nationalbibliothek. If you have any questions about the object, please contact the data provider.
Associated
- Stottmeister, Daniel
- Groß, Axel
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Durable sodium iodide interphase stabilizing sodium metal anodes
Electro‐Chemo‐Mechanical Modeling of Artificial Solid Electrolyte Interphase to Enable Uniform Electrodeposition of Lithium Metal Anodes
Transmission X-ray Absorption Spectroscopy of the Solid Electrolyte Interphase on Silicon Anodes for Li-ion Batteries
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Toward the formation of the solid electrolyte interphase on alkaline metal anodes: ab initio simulations**
Elucidation of the Solid Electrolyte Interphase Formation Mechanism in Micro‐Mesoporous Hard‐Carbon Anodes
Enhancing the Performance of Si/Gr Anodes by Evaluating the Impact of Electrolyte Formulations on the Solid Electrolyte Interphase
Study and optimization of the solid-electrolyte interphase on silicon anodes for lithium-ion batteries
Long term porosity of solid electrolyte interphase on model silicon anodes with liquid battery electrolytes
In Situ Mechanical Analysis of the Nanoscopic Solid Electrolyte Interphase on Anodes of Li‐Ion Batteries
Durable sodium iodide interphase stabilizing sodium metal anodes
Electro‐Chemo‐Mechanical Modeling of Artificial Solid Electrolyte Interphase to Enable Uniform Electrodeposition of Lithium Metal Anodes
Transmission X-ray Absorption Spectroscopy of the Solid Electrolyte Interphase on Silicon Anodes for Li-ion Batteries
Controlling electric potential to inhibit solid-electrolyte interphase formation on nanowire anodes for ultrafast lithium-ion batteries
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