Dresden 2026 – scientific programme

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O: Fachverband Oberflächenphysik

O 39: Focus Session: Structure and Dynamics of Solvent at Electrochemical Interfaces I

O 39.6: Invited Talk

Tuesday, March 10, 2026, 12:00–12:30, WILL/A317

First-principles modelling of electrochemical interfaces — •Axel Groß — Institute of Theoretical Chemistry, Ulm University, 89069 Ulm

Electrochemical processes occur at the interface between an electron conductor, the electrode, and an ion conductor, the electrolyte. From an atomistic point of view, the liquid nature of electrolytes requires appropriate statistical averages which can be numerically rather demanding. Still it has become possible to model these interfaces using using first-principles quantum chemical methods [1,2]. In this talk I will present which insights can be gained from such studies, but I will also identify limititations of this approach and discuss how they can be overcome, contrasting the cases of solvated cations and anions [3, 4] as one example.

[1] A. Groß and S. Sakong, Chem. Rev. 122, 10746 (2022).

[2] A. Groß, Curr. Opin. Electrochem. 40, 101345 (2023).

[3] F. Gossenberger, F. Juarez, A. Groß, Front. Chem. 8, 634 (2020).

[4] F. Dominguez-Flores, A. Groß, W. Schmickler, J. Phys. Chem. C 129, 9179 (2025).

Keywords: Electrochemical Interfaces; First-principles simulations; Ab initio molecular dynamics; Solvated ions; Electric Double Layer