Regensburg 2013 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 45: Metal Substrates II
O 45.3: Vortrag
Mittwoch, 13. März 2013, 11:00–11:15, H42
DFT-studies of interfacial processes in fluoride ion batteries — •Katrin Forster-Tonigold1 and Axel Groß1,2 — 1Helmholtz Institute Ulm (HIU) Electrochemical Energy Storage, 89069 Ulm, Germany — 2Institute of Theoretical Chemistry, Ulm University, 89069 Ulm, Germany
Fluoride ion batteries (FIBs) are highly attractive systems for electrochemical energy storage as they offer substantially larger theoretical energy densities compared to conventional lithium ion batteries. The basic electrochemical reaction underlying FIBs is the conversion reaction: m M + n M′Fm ⇌ m MFn + n M′ with fluoride anions acting as charge transfer ions [1].
The performance of FIBs crucially depends on the fluoride ion transport through the electrolyte. As a possible route towards fluoride ion conducting, liquid electrolytes might be the use of shuttle molecules, that collect fluoride ions from the metal fluoride and release them at the metal. Therefore, molecules with a well-balanced fluoride binding energy are needed. Especially the first step of the conversion reaction, i.e. the adsorption and desorption of the shuttle molecule at the metal and metal fluoride substrate, could be crucial. To provide an insight into these initial processes occuring at the electrode-electrolyte interface of FIBs, we employ DFT calculations. We aim to find trends among different main group elements used in possible candidates for shuttle molecules. Besides, we try to understand the impact of various rest groups on the binding properties.
[1] M. A. Reddy and M. Fichtner, J. Mater. Chem. 21, 17059 (2011).