Dresden 2026 – wissenschaftliches Programm
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FM: Fachverband Funktionsmaterialien
FM 5: Focus Session: Holistic structural and safety assessment of battery materials and cells
FM 5.6: Vortrag
Montag, 9. März 2026, 16:30–16:45, BEY/0E40
The Inclusive Investigation of Defect Thermodynamics for Cl-Ion Battery Materials using Grand Canonical Diagrams — •Johannes Döhn1 and Axel Groß1,2 — 1Institute of Theoretical Chemistry, Ulm University, Germany — 2Helmholtz Institute Ulm, Germany
In our contribution we use the example of chloride perovskites to discuss the crucial role of defect thermodynamics for electrode and solid electrolyte materials in Cl-ion batteries. In this regard, the energetic relation between the pristine compound, the formation of defects and the conversion into other materials under varying electrochemical conditions is of great importance, though still underexplored.
Here, we suggest an analysis based on grand canonical approaches which is frequently applied using the concepts of ab initio thermodynamics or the computational hydrogen electrode. Grand canonical diagrams contain in a compact form information on the relative stability of the pristine and defective materials as well as potential decomposition products at varying potentials and loadings. Thus they can help to predict whether topotactic or conversion reactions are to be expected during chlorination/dechlorination. Furthermore, relevant properties as the open circuit voltage or the electrochemical stability window can be read off directly from the diagrams.
We demonstrate that this inclusive investigation of all relevant thermodynamic properties presented here enables a comprehensive and intuitive access to the eludication of materials properties which can hardly be gained otherwise.
Keywords: Chloride Ion Battery; Solid Electrolyte Material; Cathode Material; Density Functional Theory; Chloride Perovskites