Dresden 2020 – wissenschaftliches Programm
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MM 56.3: Vortrag
Donnerstag, 19. März 2020, 12:15–12:30, IFW D
Quantifying the intercalation process in graphite based anode materials using DFT — •Holger Euchner1 and Axel Groß1,2 — 1Helmholtz Institute Ulm for Electrochemical Energy Storage, Helmholtzstraße 11, 89081 Ulm — 2Institute of Theoretical Chemistry, Ulm University, Albert-Einstein-Allee 11, 89081 Ulm
Carbon derivatives such as hard carbon are considered as anode materials for Li-ion and particularly post Li-ion technology. Despite its importance, the underlying storage mechanism in the different types of carbon based anodes and for different alkali metal cations is still debated and clear characterization strategies are missing.
In this contribution, we present lattice dynamics and band structure calculations for different stages of alkali metal intercalation in graphitic model structures as obtained from periodic denisty functional theory. An interpretation of these results with respect to Raman and double resonance Raman scattering – focussing on the G-band and D-band excitations – suggests D- and G-band as sensitive
descriptors of the intercalation process . Consequently, these insights may be used for distinguishing the exact insertion mechanism for different alkaline metals in carbon based materials.
 M. Anji Reddy, M. Helen, A. Groß, M. Fichtner, H. Euchner, ACS Energy Lett. 3, 2851 (2018).