Berlin 2015 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 1: Tutorial: Electro Chemistry 4 Condensed Matter Physicists

MM 1.1: Hauptvortrag

Sonntag, 15. März 2015, 16:00–16:45, H 1058

Challenges in the theoretical description of structures and processes at electrochemical interfaces — •Axel Groß — Institut für Theoretische Chemie, Universität Ulm, 89069 Ulm, Germany — Helmholtz Institut Ulm, 89069 Ulm, Germany

In spite of its technological relevance in the energy conversion and storage, our knowledge about the microscopic structure of electrochemical electrode-electrolyte interfaces is still rather limited. The theoretical description of these interfaces is hampered by three challenges [1]. i) In electrochemistry, structures and properties of the electrode-electrolyte interfaces are governed by the electrode potential which adds considerable complexity to the theoretical treatment since charged surfaces have to be considered. ii) The theoretical treatment of processes at solid-liquid interfaces includes a proper description of the liquid which requires to determine free energies instead of just total energies. This means that computationally expensive statistical averages have to be performed. iii) Electronic structure methods based on density functional theory (DFT) combine numerical efficiency with a satisfactory accuracy which makes them appropriate for electrochemical systems. However, there are severe shortcomings of the DFT description of liquids, in particular water, using current functionals.

In this tutorial talk, I will give an overview over concepts and theoretical methods for the realistic description of electrochemical interfaces. Examples of insights gained from theoretical studies will be presented but open challenges will be identified as well.

[1] N.G. Hörmann et al., J. Power Sources 275, 531 (2015).