Berlin 2024 – wissenschaftliches Programm

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KFM: Fachverband Kristalline Festkörper und deren Mikrostruktur

KFM 24: Focus Session: Battery Materials – Ion Transport, Impurity Effects and Modelling (joint session KFM/MM)

KFM 24.4: Vortrag

Donnerstag, 21. März 2024, 10:40–11:00, EMH 225

Advancing Post-Lithium Batteries: Insights into Cathode Material Design and Electrochemical Stability — •Mohsen Sotoudeh¹ and Axel Groß^1,2 — ¹Institute of Theoretical Chemistry, Ulm University, Oberberghof 7, 89081 Ulm — ²Helmholtz Institute Ulm, Helmholtzstraße 11, 89081 Ulm

In the search for sustainable alternatives to the prevailing Li-ion batteries, key features that influence the activation energy barrier and electrochemical stability are investigated using periodic density functional theory calculations. The study employs a novel descriptor to determine the ionic mobility and highlights the critical role of ionic radii, oxidation state, and electronegativity on the mobility as well as the stability of crystalline materials, providing practical guidelines for the selection of promising solid materials. At the same time, the potential of Mg batteries with oxide cathodes is explored, recognizing the challenges posed by the sluggish kinetics of Mg²⁺ migration. Promising candidates, guided by theoretical insights, have been synthesized and structurally characterized, paving the way for the exploitation of functional cathode materials with improved Mg²⁺ transport properties. In addition, the electrochemical stability of binary and ternary spinel compounds is investigated, with potential applications as protective coatings, and solid electrolytes in batteries. This comprehensive study provides critical insights into the development of new battery technology for high-performance energy storage solutions.

The work has been supported by the DFG through Excellence Cluster EXC-2154, project No. 422053626.

Keywords: Density functional theory; Ion mobility; Mg-ion battery; Descriptor; Cathode material