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MM: Fachverband Metall- und Materialphysik
MM 52: Materials for Energy Storage and Conversion - Ion Diffusion
MM 52.3: Vortrag
Donnerstag, 19. März 2020, 10:45–11:00, IFW D
Investigating diffusion of lithium intercalated in graphite by a combination of multiscale modeling and NMR — •Cristina Grosu1,2, Sandra Döpking3, Chiara Panosetti2, Simon Annies2, Steffen Merz1, Peter Jakes1, Sebastian Matera3, Josef Granwehr1,4, and Christoph Scheurer2 — 1IEK-9, FZJ Jülich — 2Chair for Theoretical Chemistry, TU Munich — 3Institute for Mathematics, FU Berlin — 4ITMC, RWTH Aachen
Lithium ion batteries play a key role in the implementation of fully sustainable electrical mobility. Long lifetime, fast recharging and safety are required for the acceptance of any battery powered vehicle. Graphite is still state of the art as negative electrode. Despite decades of investigation into the mechanism of lithium intercalation, the ion mobility and the underlying microscopic processes are still not fully understood, limiting progress in performance and lifetime prediction of a battery. In particular, improvements in fast charging of batteries mandates a deeper understanding of the lower states of charge (SoC), bellow or around 20%. We propose a combination of advanced NMR experiments, i.e spin alignment echo (SAE), with a theoretical multi scale modelling approach to investigate relevant phenomena such as lithium ion diffusion in graphite. Here, we present a novel multi-level accelerated first-principles kinetic Monte Carlo (1p-kMC) model to assess in detail the mobility at a low SoC, i.e LiC108. In particular, an external potential is applied in order to mimic the driving force causing (dis)charge of the battery.