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MM: Fachverband Metall- und Materialphysik
MM 50: Focus Session: Battery Materials – Ion Transport, Impurity Effects and Modelling (joint session KFM/MM)
MM 50.6: Talk
Thursday, March 21, 2024, 11:35–11:55, EMH 225
Computational Screening of Chloride Perovskites as Cl−-Ion Solid Electrolyte — •Johannes Döhn1 and Axel Groß1,2 — 1Institute of Theoretical Chemistry, Ulm University, Germany — 2Helmholtz Institute Ulm, Germany
The intermittency of wind and solar power - the solely sustainable energy sources which are considered to be abundantly available - leaves only one consequence: For the transition towards renewable energy systems, efficient and reliable storage technologies 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 density functional theory (DFT). We employed a high-throughput approach in order to screen the well known materials’ class of chloride perovskites as solid electrolyte material for chloride ion batteries and we derived several properties as electrochemical stability and diffusion barrier for in total 148 compounds. Our screening focusses on the highly symmetric cubic perovskite structure but for the most promising candidates also the less symmetric distorted phases are investigated, additionally shedding some light on potential property-structure relationships.
Such in silico investigations significantly narrow down the potential materials space for our experimental coworkers and, thereby, contribute to finding green, cheap and reliable devices for energy storage.
Keywords: Chloride Ion Battery; Solid Electrolyte; Ionic Mobility; Chloride Perovskites; Density Functional Theory