Berlin 2024 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 12: Materials for Storage and Conversion of Energy III
MM 12.1: Vortrag
Montag, 18. März 2024, 15:45–16:00, C 264
The EFG Rosetta Stone: Translating between DFT simulations and Solid State NMR experiments — •Javier Valenzuela Reina1, Simone Köcher2,1, and Christoph Scheurer1 — 1Fritz-Haber-Institut der MPG, Berlin — 2Institute of Energy and Climate Research (IEK-9), Forschungszentrum Jülich
Solid-state Nuclear Magnetic Resonance (NMR) spectroscopy is an accurate, non-destructive method for the analysis of solid-state materials. However, the spectra of complex compounds, like battery materials, are usually challenging to interpret, due to disorder or amorphous phases. Predictive-quality simulations of NMR observables are therefore crucial for an unambiguous interpretation. Unfortunately, calculating NMR properties of solid-state materials is a non-trivial task. This holds particularly for the battery-relevant quadrupolar 7Li isotope, which experiences additional interactions between the nuclei and the surrounding electric field gradient (EFG).
In this work, we evaluate the performance of plane-wave density-functional theory (DFT) to compute the quadrupolar coupling constants (CQ) and asymmetry parameters (η) of different lithium salts. The impact of unit cell size, geometry, and details of the simulation strategy is assessed, and the accuracy of the results is compared to NMR of other nuclei such as aluminium.
The reference scale we thereby introduce is a valuable resource for interpreting and validating further NMR experiments and simulations.
Keywords: Nuclear Magnetic Resonance; DFT; Battery materials