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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 , we provide an approach that is able to accurately model processes at electrochemical interfaces with the electrode potential included explicitly in the simulations.
 N.G. Hörmann, O. Andreussi, N. Marzari, J. Chem. Phys. 150, 041730 (2019)