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O: Fachverband Oberflächenphysik

O 28: Solid-Liquid Interfaces II: Structure and Spectroscopy

O 28.8: Vortrag

Dienstag, 19. März 2024, 12:15–12:30, H 1012

Atomistic modeling of the electric double layer at water/Ag(111) interfaces — •Sung Sakong and Axel Gross — Institut für Theoretische Chemie, Universität Ulm, 89081 Ulm, Germany

The structures and processes at the electrode/electrolyte interface are crucial components of electrochemical cells play a critical role in energy conversion and storage. Recently, the subject has attracted significant interest from a first-principles perspective. Despite their significance, no conclusive consensus exists on how to include the electrochemical environment in atomistic simulations. Here, we address the structure and properties of electrochemical interfaces from an atomistic perspective based on ab initio molecular dynamics simulations in the presence of ionic species. We use the water/Ag(111) interface as an example and explore how to take the electrode potential into account properly in first-principles simulations. In particular, we discuss whether local charges, e.g., surface charges, can correspond to physical observables. Finally, we address the driving force for forming electric double layers at electrochemical interfaces.

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

[2] A. Groß and S. Sakong, Curr. Opinion Electrochem. 14, 1 (2019).

Keywords: AIMD simulation; Electric double layer; Ag(111) electrode; Electrode potential; First principles calculations