Dresden 2020 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 17: Solid-Liquid Interfaces I: Reactions and Electrochemistry

O 17.3: Vortrag

Montag, 16. März 2020, 15:30–15:45, TRE Phy

Solvation at metal/liquid interfaces: A benchmark of computational methods — •Hendrik H. Heenen1, Joseph Gauthier2, Thomas Ludwig2, Henrik H. Kristofferson1, and Karen Chan11Department of Physics, Technical University of Denmark — 2Department of Chemical Engineering, Stanford University

Recently, the application of continuum solvation methods in DFT simulations has surged in studies of solid/liquid interfaces, specifically when treating electrochemical systems. These continuum solvation models mimic the mean solvent response, effectively relying on parameters derived from solvation energies of molecules in bulk solution. To date, it is unclear how well these methods perform at the solid/liquid interface where directional solvent interactions such as hydrogen bonds may differ from the bulk solution. In this work, we evaluate continuum solvation methods for the metal/liquid interface by benchmarking against ab-initio molecular dynamic simulations. This technique presents the most accurate representation for solvation energies at interfaces, which cannot yet be assessed experimentally [1]. Our benchmark includes a variety of adsorbates solvated by water on the Pt(111), Au(111), Cu(111), and Cu(211) surface. We find that continuum solvation methods capture solvation energies for weakly solvated adsorbates adequately, but are unable to account for the impact of hydrogen bonding and competitive water adsorption. We quantify these contributions to the resultant binding energies and propose estimations of appropriate corrections.

[1] O.M. Magnussen, A. Groß, J. Am. Chem. Soc. 141, 4777 (2019)

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