https://doi.org/10.1051/epjconf/202226800007
Electrocatalysis with quantum chemistry
Department of Molecular Theory and Spectroscopy, Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany
* E-mail: ksb@kofo.mpg.de
Published online: 22 November 2022
The following article presents a brief introduction to modeling an electrochemical reaction. Two crucial concepts, oxidation-reduction and acid-base reactions, are briefly illustrated to understand the structural changes of the electro-catalyst. These two concepts are applied to compute the stability of catalysts for electrochemical reactions from the density functional theory calculations.
© The Authors, published by EDP Sciences, 2022
This is an Open Access article distributed under the terms of the Creative Commons Attribution License 4.0, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
