Dresden 2026 – scientific programme
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FM: Fachverband Funktionsmaterialien
FM 22: Focus Session: Materials Discovery III – New materials and functionalities by general principles
FM 22.10: Talk
Friday, March 13, 2026, 12:15–12:30, BEY/0138
NaSICON with Mg and Ca as charge carriers — •Katharina Helmbrecht and Axel Groß — Institute of Theoretical Chemistry, Ulm University, 89069 Ulm, Germany
While the Mo6S8 chevrel phase is frequently used as cathode material in Mg–ion batteries, theoretical studies on this material are comparatively scarce. Mo6S8 as a cathode material for mono– and multivalent–ion batteries is an interesting candidate. Furthermore, magnesium and calcium both show much promise a charge carriers for a suitable battery system of the future.
In this work we study the behavior of mono– and multi–valent charge carriers (Li, Na, K, Mg, Ca, Zn, Al) at the low vacancy limit of intercalation and its influence on stability and kinetics of Mo6S8 intercalation compounds to reach fundamental understanding of the material and its properties.
Upon varying the charge carriers in the Chevrel phase at the upper vacancy limit in a previous study [1], their diffusion barriers were observed to scale linearly with the ion size, almost independent of the charge of the considered ions. This indicates a rather unique and geometry dominated diffusion mechanism in the chevrel phase and raises the question whether this trend persists at the lower vacancy limit.
[1] K. Helmbrecht, H. Euchner, A. Groß, Batteries Supercaps 5, e202200002 (2022).
Keywords: Nasicon; DFT; battery research; Calcium; Magnesium