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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 12.3: Vortrag
Mittwoch, 19. März 2025, 11:45–12:00, H9
Stability Enhancement of Cubic CsSnCl3 as Solid Electrolyte - A Computational Approach — •Johannes Döhn1, Martin Uhrin2, and Axel Groß1,3 — 1Institute of Theoretical Chemistry, Ulm University, Germany — 2Multidisciplinary Institute in Artificial Intelligence, Université Grenoble Alpes, France — 3Helmholtz Institute Ulm, Germany
For the transition towards renewable energy systems, efficient and reliable technologies for energy storage are needed. Batteries are one of the most widely used storage devices, but current technology based on the transfer of Li-ions faces several challenges including their dependence on critical materials with respect to both, scarcity and toxicity.
In our contribution, we will present atomic-scale investigations of potential future battery materials carried out using a combination of density functional theory (DFT) and machine learning interatomic potential (MLIP) calculations. We employed a high-throughput approach in order to evaluate potential dopants for the well-known Cl-ion conductor CsSnCl3; a solid electrolyte material for chloride ion batteries (CIBs) which is ascribed the capability to fully exploit the potential of this alternative battery type. The investigated dopants where chosen based on a dual doping strategy: Cation doping aims at enhancing the stability of the material while the introduction of mobile species, i.e., Cl vacancies/interstitials, balances the formal charge of the system and aims at improving the Cl-ion conductivity.
Keywords: Chloride Ion Battery; Solid Electrolyte; Ionic Mobility; Chloride Perovskites; Density Functional Theory