Berlin 2018 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 7: Battery Materials
MM 7.2: Vortrag
Montag, 12. März 2018, 12:00–12:15, H 0106
Theoretical simulation of Li solid-state NMR in battery research — •Simone Köcher1,2, Josef Granwehr1, Rüdiger-A. Eichel1, Karsten Reuter2, and Christoph Scheurer2 — 1IEK-9 - Fundamental Electrochemistry, Forschungszentrum Jülich, Jülich, Germany — 2Chair for Theoretical Chemistry and Catalysis Research Center, Technische Universität München, Garching, Germany
Nuclear Magnetic Resonance (NMR) spectroscopy is a powerful tool to gain detailed understanding of the ionic mobility in battery materials. Notwithstanding, configurational disorder and ionic dynamics increase the complexity and ambiguity of experimental spectra of Li ion electrode materials. Support by independent first-principles based calculations is indispensable to achieve an unambigious interpretation. For correlating theoretically calculated magnetic resonance parameters with experiments, an accurate reference scale of different lithium compounds is required. We establish this reference scale through density-functional theory (DFT) calculations of chemical shifts for ideal periodic lithium salts with a focus on the influence of geometry, relativistic effects and computational method on the calculated chemical shieldings. For the novel high-capacitance electrode material Li4Ti5O12 (LTO), we discuss 6Li magic angle spinning (MAS) NMR and 7Li spin-alignment echo NMR studies. The impact of ionic motion and configurational space is studied.