Berlin 2015 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 23: Methods in Computational Materials Modelling: Battery Mateirals
MM 23.3: Talk
Tuesday, March 17, 2015, 12:15–12:30, H 0106
DFT-based reference parameters for solid-state NMR on Li-ion batteries — •Simone Köcher1,2, Rüdiger Eichel1, Karsten Reuter2, and Christoph Scheurer2 — 1IEK-9, Forschungszentrum Jülich — 2Technische Universität München
In-operando Nuclear Magnetic Resonance (NMR) spectroscopy is a powerful tool to gain a detailed understanding of the fundamental dynamical processes inside an operating battery cell [1]. Notwithstanding, the experimental spectra are complex and their unambiguous interpretation has to rely on independent first-principles based simulations. For studies of the ionic charge carrier mobility in Li-ion batteries by 6,7Li solid-state NMR, corresponding simulations require an accurate reference scale of different lithium compounds. We establish these NMR parameters through density-functional theory (DFT) calculations for ideal periodic lithium salts as well as for some organolithium compounds [2]. We specifically explore the influence of geometry, symmetry and computational method on the calculated chemical shieldings and address the challenges involved in simulating disordered materials.
[1] B. Key et al., J. Am. Chem. Soc. 131, 9239 (2009); [2] C. Bonhomme et al., Chem. Rev. 112, 5733 (2012).