SurfaceScience21 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 80: Poster Session VI: Poster to Mini-Symposium: Electrified solid-liquid interfaces I
O 80.3: Poster
Mittwoch, 3. März 2021, 13:30–15:30, P
Turn on the power - a theoretical adsorption study of electrified low- and high-index platinum/electrolyte interfaces — •Simeon D. Beinlich1,2, Nicolas G. Hörmann1,2, and Karsten Reuter1,2 — 1Technical University of Munich, Munich, Germany — 2Fritz Haber Institute of the Max Planck Society, Berlin, Germany
Simulating properties of electrified solid-liquid interfaces critically depends on the ability of modeling the energetics of such a system in a sensitive way. For over a decade now, the computational hydrogen electrode (CHE) was very successful in approximating the energetic influence of an applied electrode potential. By construction, however, it lacks the ability to model important electric-field and double-layer induced effects such as electrode potential or pH-dependent shifts in the relative stability of adsorption sites.
By describing the solid-liquid interface in a more detailed, grand canonical (GC) manner [1], that explicitly accounts for capacitive charging, we are able to simulate such shifts for various adsorption sites and adsorbate species on a high- and a low-index platinum surface. We compare classical CHE simulations with the GC approach and with a second-order approximation of it – the latter, in essence, consisting of the classical CHE expression and additional double-layer contributions (CHE+DL, [1]). It turns out that the CHE+DL approach – at computational costs comparable to the classical CHE approach – very accurately reproduces the GC results, offering a powerful tool for modeling electrified solid-liquid interfaces.
[1] N.G. Hörmann et al., npj Comp. Mat. 6, 136 (2020).