Berlin 2018 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 21: Solid-liquid interfaces: Reactions and electrochemisty II (joint session O/CPP)

O 21.3: Vortrag

Montag, 12. März 2018, 17:15–17:30, MA 144

Comparing solvation effects on adsorbates at water/Pt(111) interface with implicit and explicit solvents — •Sung Sakong and Axel Gross — Institut für Theoretische Chemie, Universität Ulm, 89069 Ulm, Germany

For a realistic description of the elementary electrocatalytic processes at electrode/electrolyte interfaces, an adequate method to treat the solvated molecules at the interface is necessary. Since the solvation in liquid solvent requires thermodynamic sampling which is computationally demanding within ab initio molecular dynamics (AIMD) approach, numerically efficient implicit solvent methods which address solvation effects through a polarization potential and a corresponding electrostatic energy are becoming increasingly popular.

The structure of liquid water in the bulk and near electrode surfaces differs. Therefore we consider an implicit solvent method that determines cavitation on the fly using the charge density evaluated by quantum chemical methods. We will compare solvated reaction intermediates in the methanol electro-oxidation at the Pt(111)/water interface using an implicit solvent method and using explicit solvating water layer at the interface in order to assess the reliability of the implicit solvent approach.

[1] J. Chem. Phys. 142, 234107 (2015).

[2] ACS Catal. 6, 5575 (2016).

[3] Electrocatalysis 8, 577 (2017).