Journal article

Publication year: 2016

Pages: 7501-7504

Journal: Angewandte Chemie International Edition

Volume number: 55

Issue number: 26

ISSN: 1433-7851

DOI Link: https://doi.org/10.1002/anie.201511804

Publisher: Wiley

Abstract: 
Current progress in modern electrocatalysis research is spurred by theory, frequently based on ab initio thermodynamics, where the stable reaction intermediates at the electrode surface are identified, while the actual energy barriers are ignored. This approach is popular in that a simple tool is available for searching for promising electrode materials. However, thermodynamics alone may be misleading to assess the catalytic activity of an electrochemical reaction as we exemplify with the chlorine evolution reaction (CER) over a RuO2 (110) model electrode. The full procedure is introduced, starting from the stable reaction intermediates, computing the energy barriers, and finally performing microkinetic simulations, all performed under the influence of the solvent and the electrode potential. Full kinetics from first-principles allows the rate-determining step in the CER to be identified and the experimentally observed change in the Tafel slope to be explained.

Harvard Citation style: Exner, K., Anton, J., Jacob, T. and Over, H. (2016) Full Kinetics from First Principles of the Chlorine Evolution Reaction over a RuO2 (110) Model Electrode, Angewandte Chemie International Edition, 55(26), pp. 7501-7504. https://doi.org/10.1002/anie.201511804

APA Citation style: Exner, K., Anton, J., Jacob, T., & Over, H. (2016). Full Kinetics from First Principles of the Chlorine Evolution Reaction over a RuO2 (110) Model Electrode. Angewandte Chemie International Edition. 55(26), 7501-7504. https://doi.org/10.1002/anie.201511804