Berlin 2018 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 19: Battery Materials
MM 19.3: Vortrag
Dienstag, 13. März 2018, 10:45–11:00, H 0106
Sodium intercalation into graphite: A DFT study — •Holger Euchner1, Anji Reddy Munnangi1, Helen Maria Joseph1, and Axel Groß1,2 — 1Helmholtz Institute for Electrochemical Energy Storage, Helmholtzstraße 11, 89081 Ulm — 2Institute of Theoretical Chemistry, Ulm University, Albert-Einstein-Allee 11, 89069 Ulm
In contrast to graphite, disordered carbon exhibits high Na intercalation capacity and therefore may be regarded as a promising candidate for anode materials in Na ion batteries. Despite the ongoing research with respect to carbon based anodes, the underlying mechanism for Na intercalation is still strongly debated and far from being understood.
In this contribution, we present density functional theory based lattice dynamics and band structure calculations for different stages of Na intercalation in model structures of ordered and disordered graphite. Combining these calculations with data from in situ Raman scattering of Na intercalation in coconut shell derived hard carbon – and interpretation in terms of double resonant Raman scattering – allows us to provide detailed insights into the Na intercalation in disordered carbon.