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O: Fachverband Oberflächenphysik

O 60: Solid-Liquid Interfaces III: Reactions and Electrochemistry

O 60.1: Talk

Wednesday, March 20, 2024, 15:00–15:15, MA 042

An from insightful ab-initio view molecular on free dynamics energies at metal-water interfaces — •Fabiola Dominguez Flores, Sung Sakong, and Groß Axel — Institute of Theoretical Chemistry, Ulm University

Solid-liquid interfaces are a key element of all technological processes and devices in interfacial electrochemistry, where atomistic modeling encounter major challenges in measuring accurately thermodynamic properties comparable to experiments. Ab initio molecular dynamics (AIMD) simulations have been used to sample the statistical properties of the electrochemical interfaces. However, there is no feasible method to treat the entropy, only the structural properties of the simulations can be safely analyzed. Using the two-phase thermodynamic (2PT) model, which estimates the entropy from the vibrational density of states of liquids, we obtained the free energy of the electrochemical interfaces of ion-free water on several metal surfaces. Based on the grand canonical thermodynamic scheme, we will discuss the free energy of solvation on metal surfaces and their respective energetics at the interfaces. The information is essential to understand the energetics at the electrochemical interfaces as well as for further development of effective solvent modeling and parametrization of solvent models.

Keywords: Entropy; Dynamics