Dresden 2014 – scientific programme
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O: Fachverband Oberflächenphysik
O 59: Metal Substrates I
O 59.6: Talk
Wednesday, April 2, 2014, 17:15–17:30, WIL A317
Comparison of lithium- and magnesium battery anode materials on a microscopic level using DFT — •Markus Jäckle1,2 and Axel Groß1,2 — 1Institut für Theoretische Chemie, Universität Ulm, 89069 Ulm, Germany — 2Helmholtz Institut Ulm - Elektrochemische Energiespeicherung, 89069 Ulm, Germany
Lithium and magnesium exhibit rather different properties as anode materials with respect to the phenomenon of dendrite formation which can lead to short-cuts in batteries. Diffusion processes are the key to understanding structure forming processes on surfaces. Therefore we have determined adsorption energies and barriers for the self-diffusion on Li and Mg using periodic density functional theory calculations. In addition, the adsorption of sulfur on these electrodes was studied as it represents a common pollutant in catalytical- and electrochemical systems.
According to our calculations, there are characteristic differences between Li and Mg, as far as the self-diffusion is concerned. On Mg, diffusion is much faster than on Li. The structural origins of this difference will be addressed. Furthermore, we will discuss the relevance of our findings for the understanding of the dendrite growth on Li anodes.