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O: Fachverband Oberflächenphysik

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

O 17.5: Vortrag

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

Electrochemical Interfaces Getting Real - Theoretical Modeling of Transition States at Applied Electrode Potential — •Simeon D. Beinlich, Nicolas G. Hörmann, and Karsten Reuter — Technische Universität München, Germany

Based on recent improvements in the field of computational modeling of electrochemical interfaces, we present a method that explicitly incorporates the influence of an applied electrode potential on reaction transition states.

Commonly, transition state calculations at electrified solid-liquid-interfaces are performed at zero-net-charge conditions without including electric field and double-layer effects. Under reaction conditions, however, the energetics is influenced by charge-exchange with the electrode which acts as a thermodynamic bath for the electronic degrees of freedom. Using an implicit solvation scheme in combination with a grand canonical description of the system [1], we provide an approach that is able to accurately model processes at electrochemical interfaces with the electrode potential included explicitly in the simulations.

[1] N.G. Hörmann, O. Andreussi, N. Marzari, J. Chem. Phys. 150, 041730 (2019)