Dresden 2020 – scientific programme
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O: Fachverband Oberflächenphysik
O 84: Poster Session - Solid-Liquid Interfaces: Reactions and Electrochemisty
O 84.2: Poster
Wednesday, March 18, 2020, 18:15–20:00, P2/EG
Ab-initio studies of surface interactions on chevrel and spinel phases — •Katharina Helmbrecht — Institut für Theoretische Chemie, Universität Ulm, 89069 Ulm, Germany
Due to substantial supply risks and safety issues associated with Li-ion batteries, there is a need for the development of post lithium batteries employing more abundant battery chemistries. However, this requires to identify new materials for electrodes and electrolytes. We will present first-principles electronic structure calculations based on density functional theory (DFT) to determine the most stable surface configuration of the chevrel phase (Mo6S8) which is regarded as a promising electrode material for Mg-ion batteries.
In order to estimate the Mg ion mobility in the chevrel phase, Mg bulk diffusion barriers were determined. Furthermore, the adsorption and intercalation of aluminum chlorides were studied, since aluminum is often used as a ’collector’ for the chloride ions left on the surface after magnesium intercalation. In addition, a magnesium-lithium hybrid battery model was investigated by comparing the intercalation of lithium chloride and magnesium chloride into the chevrel phase. In order to model the electrode-electrolyte interface, the interaction of an organo-aluminum electrolyte proposed by Aurbach et al.[1] was determined, which also allows addressing desolvation processes and first steps of the formation of the solid electrolyte interphase (SEI). The results will be compared to corresponding studies for the spinel phase (Mg(SSc2)2).
[1] D.Aurbach et al., Nature 407, 724-727 (2000).