Regensburg 2022 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 38: Solid-Liquid Interfaces 4: Reactions and Electrochemistry

O 38.3: Vortrag

Mittwoch, 7. September 2022, 11:15–11:30, H4

Revisiting the OH adsorption on Pt(111) in static water environments — •Alexandra C. Dávila López, Nicolas G. Hörmann, Thorben Eggert, and Karsten Reuter — Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin, Germany

The partial solvation of adsorbates typically leads to altered adsorption energies at solid-liquid interfaces as compared to vacuum. While such solvation effects can be treated most accurately based on ab initio molecular dynamics simulations, an according description is hardly feasible for a large number of systems e.g. across different substrates, adsorbates and adsorbate coverages due to prohibitive computational costs. As a result, many studies rely on an approximate treatment based on static water environments. In this work, we study solvation effects based on our previously introduced method [1] to generate a wide range of different static water adlayers. In particular, we analyze the adsorption energy of solvated OH on Pt(111) for a variety of explicit solvation environments and OH configurations. The results are benchmarked against available theoretical and experimental literature data [2, 3], and they highlight prevailing uncertainties in the description of solvation effects.

[1] A. C. Dávila et al., J. Chem. Phys. 155, 194702 (2021).

[2] V. Tripković et al., Electrochim. Acta 55, 7975*7981 (2010).

[3] H. H. Kristoffersen et al., Chem. Sci., 9, 6912-6921 (2018).