SKM 2023 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 73: Metal Substrates: Adsorption and Reaction of Small Molecules II
O 73.7: Vortrag
Donnerstag, 30. März 2023, 12:00–12:15, CHE 91
Interaction of chlorine with lithium and magnesium anodes in Cl-ion batteries — •Kanchan Sarkar1 and Axel Gross1,2 — 1Institute of Theoretical Chemistry, Ulm University, 89069 Ulm, Germany — 2Helmholtz Institute Ulm (HIU), Electrochemical Energy Storage, 89069 Ulm, Germany
We present the results of first-principles electronic structure calculations based on density functional theory addressing the adsorption of chlorine and the formation of a surface chloride on Li(001) and Mg(0001). This process is relevant for chloride-ion batteries in which lithium and magnesium are used as anode materials, but it is also of fundamental interest, as halide adsorption on metal electrodes is an important process in electrochemistry. We discuss the adsorption properties and determine the stable adsorption structures, both with respect to the free chlorine molecule but also as a function of the electrode potential. We will also address the process of chloride formation on the surface.