Regensburg 2022 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 31: Solid-Liquid Interfaces 3: Reactions and Electrochemistry

O 31.1: Topical Talk

Dienstag, 6. September 2022, 10:30–11:00, S054

Towards a realistic description of electrified solid-liquid interfaces — •Nicolas G. Hörmann — Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin, Germany

Atomistic modelling of electrified solid-liquid interfaces in the context of electrocatalytic and electrochemical transformations is a challenging task. This is in particular so as the description of many relevant processes involves the consideration of charge transfer, solvent reorganization and the long-range screening of the electrolyte. Many of these processes have been studied in the past using effective model hamiltonians and from a physical chemistry perspective, e.g. based on mean-field kinetic models. However, recent advances in the first-principles-based description have opened up pathways to study the involved phenomena with atomistic resolution and to gain new, fundamental insights.

In this talk, I will give a brief overview of such recent developments, concentrating mainly on the use of and results from DFT calculations in continuum solvation environments[1]. Without doubt, such calculations have had a tremendous impact on the community, as they paved the way to describe the interfacial energetics in a grand-canonical framework, aka at applied potential conditions[2]. In addition to discussing a range of results obtained on model systems, I will as well clarify the evident limitations and inaccuracies of such an approach and discuss briefly possible future pathways to improve upon those.

[1] S. Ringe et al., Chem. Rev. (2021). [2] N.G. Hörmann et al., JCP, 150, 041730 (2019).