Berlin 2024 – scientific programme
Parts | Days | Selection | Search | Updates | Downloads | Help
MM: Fachverband Metall- und Materialphysik
MM 50: Focus Session: Battery Materials – Ion Transport, Impurity Effects and Modelling (joint session KFM/MM)
MM 50.4: Talk
Thursday, March 21, 2024, 10:40–11:00, EMH 225
Advancing Post-Lithium Batteries: Insights into Cathode Material Design and Electrochemical Stability — •Mohsen Sotoudeh1 and Axel Groß1,2 — 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