SurfaceScience21 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 21: Poster Session II: Solid-liquid interfaces: Reactions and electrochemistry I
O 21.4: Poster
Montag, 1. März 2021, 13:30–15:30, P
2D water structures on low index Pt surfaces — •Alexandra C. Dávila1, Nicolas G. Hörmann1,2, Thorben Eggert1, and Karsten Reuter1 — 1Fritz-Haber-Institut der Max-Planck-Gesellschaft, Germany — 2Chair of Theoretical Chemistry and Catalysis Research Center, Technische Universität München, Germany
It is a common approximation in ab initio calculations of electrocatalytic metal-water interfaces, to use static ice-like water adlayers to represent the first solvent shell on the electrode [1,2]. To date, these ice-like layers are typically created manually and in an ad-hoc fashion. To extend this to a better defined protocol that also allows to generate a larger statistical ensemble of ice-like adlayers, we here develop a versatile construction recipe leveraging lattice-matching algorithms in combination with a database of metastable 2D water polymorphs. We illustrate the approach for Pt (100), (110) and (111) surfaces, and systematically compute the energetics, as well as geometric and electronic properties of the created structures using density-functional theory. Comparison to corresponding literature data from full ab initio molecular dynamics simulations allows to gauge the accuracy of the prevalent single ice-adlayer approximation and assess ice-ensemble averaging as a controlled and cost-efficient proxy.
[1] S. Schnur et al., New J. Phys. 11, 125003 (2009).
[2] J. Rossmeisl et al., Chem. Phys. Lett 466, 68 (2008).