The DOI matches its Crossref record; 3 of the 3 references it cites were found in a registry or an index.
Full Kinetics from First Principles of the Chlorine Evolution Reaction over a RuO2(110) Model Electrode
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 RuO 2(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.
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Computational high-throughput screening of electrocatalytic materials for hydrogen evolution
Greeley, J., Jaramillo, T. F., Bonde, J., Chorkendorff, I., & Nørskov, J. K. (2006) · Nature Materials · doi:10.1038/nmat1752 · Cited by 4,097
How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels
Peterson, A. A., Abild-Pedersen, F., Studt, F., Rossmeisl, J., & Nørskov, J. K. (2010) · Energy & Environmental Science · doi:10.1039/c0ee00071j · Cited by 3,784
Theoretical Considerations on the Electroreduction of CO to C 2 Species on Cu(100) Electrodes
Calle‐Vallejo, F., & Koper, M. T. M. (2013) · Angewandte Chemie International Edition · doi:10.1002/anie.201301470 · Cited by 941
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The Sabatier Principle in Electrocatalysis: Basics, Limitations, and Extensions
Ooka, H., Huang, J., & Exner, K. S. (2021) · Frontiers in Energy Research · doi:10.3389/fenrg.2021.654460 · Cited by 600
Self-citationMnOx/IrOx as Selective Oxygen Evolution Electrocatalyst in Acidic Chloride Solution
Vos, J. G., Wezendonk, T. A., Jeremiasse, A. W., & Koper, M. T. M. (2018) · Journal of the American Chemical Society · doi:10.1021/jacs.8b05382 · Cited by 485
Towards identifying the active sites on RuO2(110) in catalyzing oxygen evolution
Rao, R. R., Kolb, M. J., Halck, N. B., Pedersen, A. F., Mehta, A., You, H., Stoerzinger, K. A., Feng, Z., Hansen, H. A., Zhou, H., et al. (2017) · Energy & Environmental Science · doi:10.1039/c7ee02307c · Cited by 447
Metadata
- Authors
- Exner, K. S., Anton, J., Jacob, T., & Over, H.
- Venue
- Angewandte Chemie International Edition
- Publisher
- Wiley
- Published
- 2016-05-11
- Volume
- 55
- Issue
- 26
- Pages
- 7501-7504
- ISSN
- 1433-7851 (ISSN-L)
- 1521-3773
- OpenAlex
- W2369067120
- Cited by
- 175
- References
- 3
- FWCI
- 3.58
- Type
- journal article
- Language
- en
- Open access
- closed
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