Regensburg 2025 – wissenschaftliches Programm
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KFM: Fachverband Kristalline Festkörper und deren Mikrostruktur
KFM 12: Holistic Structural and Safety Assessment of Lithium-ion and Post-Lithium Cells and their Materials (Modelling of Battery Materials and Degradation)
KFM 12.4: Vortrag
Mittwoch, 19. März 2025, 12:00–12:15, H9
Stability of MgSc2Se4 Surfaces — •Sebastian Utz1 and Axel Groß1,2 — 1Ulm University, Ulm, Germany — 2Helmholtz Institute Ulm, Ulm, Germany
Magnesium metal anodes are a promising material for post-lithium battery systems because of their high theoretical gravimetric energy density. One issue that hinders their application is the low ionic conductivity of many magnesium electrolytes. One of the few electrolytes that show good magnesium ion conductivity is the solid electrolyte MgSc2Se4 with a spinel structure. While the structural and diffusion properties of the bulk material are already well understood, its surfaces and interfaces are hardly explored. To shed some light on the surface properties of this solid-state electrolyte, first principles calculations within the framework of periodic density functional theory were conducted. The stability of low index {100} and high index {222} surfaces are being compared. Additionally, common structural features of the different surfaces that may lead to a stabilisation or destabilisation will be explored.
Keywords: solid-state electrolytes; post-lithium batteries; spinel surfaces; DFT