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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 25: Focus session: Structure, chemistry, and ion solvation at solid-liquid interfaces II (joint session O, CPP)

CPP 25.2: Topical Talk

Dienstag, 17. März 2015, 14:30–15:00, HE 101

Structure of metal electrode-electrolyte interfaces determined from first principles — •Axel Groß — Institut für Theoretische Chemie, Universität Ulm, 89069 Ulm, Germany — Helmholtz Institut Ulm - Elektrochemische Energiespeicherung, 89069 Ulm, Germany

The theoretical description of electrode-electrolyte interfaces from first principles is hampered by the complexity of the interface structures and the liquid nature of the electrolyte requiring computationally expensive statistical averaging. Despite these obstacles, significant progress has been made in the modeling in recent years. In this contribution, I will present our attempts to contribute to this progress by systematically increasing the complexity of the considered systems [1, 2]. The electrolyte can be described either as a thermodynamic reservoir or using implicit of explicit solvent models. Using these approaches, the equilibrium coverage of specifically adsorbed anions such as halides as a function of the electrode potential will be addressed. This represents an integral part of the realistic modeling of electrochemical double layers. Additionally, on metal electrodes such as platinum the adsorption of H or OH - depending on the electrode potential - has to be considered in the presence of an aqueous electrolyte. Finally, the structure of organic electrolytes on metal electrodes that is governed by weak dispersion forces will be discussed [2, 3].

[1] Axel Groß et al., J. Electrochem. Soc. 161, E3015 (2014).

[2] Nicolas Hörmann et al., J. Power Sources 275, 531 (2015).

[3] F. Buchner et al., ACS Nano 7, 7773 (2013).