SKM 2023 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 16: Energy Conversion
MM 16.3: Vortrag
Dienstag, 28. März 2023, 10:45–11:00, SCH A 215
Computational investigation of carbon based anode materials for Li- and post-Li ion batteries — •Jafar Azizi1, Holger Euchner2, and Axel Gross1 — 1Institute of Theoretical Chemistry, Ulm University, 89069 Ulm, Germany — 2Institute of Physical and Theoretical Chemistry, University of Tübin- gen, 1572076 Tübingen, Germany
With respect to sodium ion batteries, traditional graphite anodes exhibit a severe limitation due to their inability to intercalate sodium atoms. Hard carbon materials, on the other hand, provide a promising alternative for Na-ion and K-ion batteries with high theoretical capacities and low reaction potentials. The presence of the particular nanostructure of these functionalized carbon-based materials have been shown to be responsible for these features. The major obstacle for a continued development and improvement is a lack of a functional understanding of the role of these structural features with regard to the intercalation and storage mechanism. To overcome these problems, the intercalation of Li, Na, and K in the presence of distinct defects have been investigated by density functional theory (DFT) calculations. It will be shown how the combination of phonon simulations with electronic band structure calculations allows for a validation of the so-called modified card house model for the alkali metal storage in hard carbon.