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Regensburg 2019 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 33: Solid-Liquid Interfaces III

O 33.4: Vortrag

Dienstag, 2. April 2019, 14:45–15:00, H10

DFT studies on the interface between an ionic liquid and inorganic substrates — •Katrin Forster-Tonigold1 and Axel Groß1,21Helmholtz Institute Ulm (HIU), Electrochemical Energy Storage, 89069 Ulm, Germany — 2Ulm University, Institute of Theoretical Chemistry, 89069 Ulm, Germany

In Li-ion batteries the so-called solid|electrolyte interphase (SEI) is formed at the electrode due to decomposition of the electrolyte. As it plays a crucial role for the function of the battery, a thorough understanding of the interface is needed. We employ density functional theory calculations to study the interface between the ionic liquid (IL) 1-butyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide used as electrolyte in Li-ion batteries and different inorganic substrates. First, the geometric and electronic adsorption properties of the IL at low coverages and within the monolayer structure at low temperature are discussed [1]. Furthermore, the impact of elevated temperature is taken into account by means of ab initio molecular dynamics simulations. In order to shed some light onto the initial steps of the SEI formation, interactions and reactions between the IL and Li atoms at the interface are considered as well [2].

[1] F. Buchner, K. Forster-Tonigold, M. Bozorgchenani, A. Groß and R. J. Behm. J. Phys Chem. Lett. 7, 226 (2016).

[2] F. Buchner, K. Forster-Tonigold, J. Kim, C. Adler, J. Bansmann, A. Groß and R. J. Behm, J. Phys. Chem. C 122, 18968-18981 (2018).

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