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 12.5: Vortrag
Mittwoch, 19. März 2025, 12:15–12:30, H9
Hybrid Interfaces in Focus – Decoding the Berlinite Surface with a Synergetic NMR-DFT Approach — •Javier Valenzuela Reina1, Vera Barysch2, Simone Köcher2,1, and Christoph Scheurer1,2 — 1Fritz-Haber-Institut der MPG, Berlin — 2Institute of Energy Technologies (IET-1), Forschungszentrum Jülich GmbH
One of the milestones in the development of the next generation of high-performance lithium batteries is the understanding and improvement of hybrid electrolytes and their interfaces. Nuclear magnetic resonance (NMR) spectroscopy is a non-destructive, powerful technique for unraveling the intricate interface structure and ion dynamics in these materials.
We exploit the synergies between NMR experiments and density-functional theory (DFT) simulations for investigating Berlinite (AlPO4) as a model for the surface of the well-known solid ion conductor Li1+xAlxTi2−xP3O12 with 0 ≤ x ≤ 1 (LATP), a promising candidate for a hybrid electrolyte. By supporting surface-selective NMR techniques such as cross-polarization (CP) and transfer of populations in double resonance (TRAPDOR) on AlPO4 powder with DFT calculations of NMR observables, we study multiple surface models, infere structural characteristics of the sample, and study its interactions with water as well as organic molecules. We demonstrate that the joint experimental-theoretical approach holds future potential for understanding and improving materials whose performance relies on the properties and behavior of complex organic/ceramic interfaces.
Keywords: Hybrid solid electrolytes; Ceramic polymer interface; Solid-state batteries; Solid-state NMR; Density Functional Theory