Dresden 2020 – wissenschaftliches Programm
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O 17.2: Vortrag
Montag, 16. März 2020, 15:15–15:30, TRE Phy
Novel methods to simulate the electrode - electrolyte interface: New approach, old charging methods — •Sudarshan Vijay1, Georg Kastlunger1, Hendrik Heenen1, Joseph Gautheir2, Henrik Kristoffersen1, and Karen Chan1 — 1CatTheory, Department of Physics, Technical University of Denmark — 2SUNCAT Center for Interface Science and Catalysis, Department of Chemical Engineering, Stanford University
A major challenge preventing complete mechanistic understanding of reactions at the metal | solution interface is determining ab-initio barriers at constant driving force. Current state of the art methods require calculations to be done at different unit cell sizes and with explicit treatment of the electrolyte. More recently, hybrid continuum charge - explicit solvent models have been developed which account for solvent effects at lower computational expense. Furthermore, it has been suggested that the effective surface charge is the descriptor for activity of reactions occurring at the electrode-electrolyte interface . In this work, we develop methods that can be readily used to simulate electrochemical processes accurately and at minimal computational cost. This novel procedure is applied to two contemporary electrochemical test cases. First, we compute potential dependent kinetics for the electrochemical Hydrogen Evolution Reaction. Second, we explain the experimentally observed  change in peak position for hydroxide adsorption with cation size on Platinum stepped surfaces.
1. Gauthier et al. J. Chem. Theory Comput. 2019 2. Angew.Chem.2017,129,15221-15225