MSE 2016 - Full Program

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Keynote Lecture

The importance of the electrochemical environment in the modeling of electrocatalytic processes

Tuesday (27.09.2016)
10:45 - 11:15
Part of:

In recent years, there has been significant progress made in the

modeling of electrochemical interfaces and electrocatalytic processes

from first principles (1). However, in most of the computational

studies, the influence of the electrochemical environment has not

explicitly been into account. Thus the role of the explicit presence

of the electrolyte, the correct equilibrium electrode coverage of ions

from the solution and/or the influence of varying electrode potentials

on electrocatalytic processes still need to be assessed.

In this contribution, recent attempts to address the equilibrium

coverage of hydrogen (2,3) and halides (4) on metal electrodes will be

presented. The presence of the aqueous electrolyte has been taken into

account modeling water layers either implicitly through a polarizable

medium (2) or explicitly in ab initio molecular dynamics runs (3).

The calculations confirmed experimental observations that electrode

surfaces can exhibit a high coverage - as a function of the electrode

potential - of either cations or anions. The adsorption

of ions can thus alter the properties of the electrode surface

significantly (3). Recent attempts to include the electrochemical

environment in a first-principles description of the electro-oxidation

of methanol on Pt(111) will be presented.


(1) S. Wang et al., Phys. Chem. Chem. Phys. 2011, 13, 20760.

(2) S. Sakong, M. Naderian, K. Mathew, R. G. Hennig, and A. Gross,

J. Chem. Phys. 2015, 142, 234107.

(3) T. Roman and A. Gross, Catal. Today. 2013, 202, 183.

(4) F. Gossenberger, T. Roman, and A. Gross, Surf. Sci. 2015, 631, 17.


Prof. Dr. Axel Groß
Ulm University