The DOI matches its Crossref record; 6 of the 6 references it cites were found in a registry or an index.
Tafel Kinetics of Electrocatalytic Reactions: From Experiment to First-Principles
Abstract
The Tafel equation is of fundamental importance in electrochemical kinetics, formulating a quantitative relation between the current and the applied electrochemical potential. The recent years have seen the rapid expansion and development in the application of first-principles density functional theory (DFT) simulation on electrocatalytic reactions that occur at the solid–liquid interface. This article reviews the current theoretical methods for electrochemistry modeling, in particular, those for the direct computation of Tafel kinetics of electrocatalytic reactions on surfaces based on DFT calculations. Representative reactions, namely, hydrogen evolution and oxygen evolution reactions, are selected to illustrate how the theoretical methods are applied to compute quantitatively the kinetics of multiple-step electrochemical reactions. We summarize in detail the computation procedure based on the first-principles periodic continuum solvation method for obtaining the charge transfer coefficient (CTC) and deducing the potential-dependent reaction rate. The theoretical results on the Tafel kinetics of electrochemical reactions are generalized and discussed.
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Skúlason, E., Tripkovic, V., Björketun, M. E., Gudmundsdóttir, S., Karlberg, G., Rossmeisl, J., Bligaard, T., Jónsson, H., & Nørskov, J. K. (2010) · The Journal of Physical Chemistry C · doi:10.1021/jp1048887 · Cited by 1,271
Yan, Y., Xia, B., Xu, Z., & Wang, X. (2014) · ACS Catalysis · doi:10.1021/cs500070x · Cited by 868
Truncated Octahedral Pt3Ni Oxygen Reduction Reaction Electrocatalysts
Wu, J., Zhang, J., Peng, Z., Yang, S., Wagner, F. T., & Yang, H. (2010) · Journal of the American Chemical Society · doi:10.1021/ja100571h · Cited by 520
An experimental determination of absolute half-cell emf’s and single ion free energies of solvation
Gomer, R., & Tryson, G. (1977) · The Journal of Chemical Physics · doi:10.1063/1.433746 · Cited by 299
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Mechanism for Oxygen Reduction Reaction on Pt3Ni Alloy Fuel Cell Cathode
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Cited by
Lu, Q., Yu, Y., Ma, Q., Chen, B., & Zhang, H. (2016) · Advanced Materials · doi:10.1002/adma.201503270 · Cited by 1,447
Recent Advances in Ultralow‐Pt‐Loading Electrocatalysts for the Efficient Hydrogen Evolution
Guo, F., Macdonald, T. J., Sobrido, A. J., Liu, L., Feng, J., & He, G. (2023) · Advanced Science · doi:10.1002/advs.202301098 · Cited by 265
Li, Y., Tan, X., Chen, S., Bo, X., Ren, H., Smith, S. C., & Zhao, C. (2019) · Angewandte Chemie International Edition · doi:10.1002/anie.201808629 · Cited by 142
Sun, S., Sun, Y., Zhou, Y., Shen, J., Mandler, D., Neumann, R., & Xu, Z. J. (2019) · Chemistry of Materials · doi:10.1021/acs.chemmater.9b02737 · Cited by 137
Enhanced Electrocatalytic Oxygen Evolution in Au–Fe Nanoalloys
Vassalini, I., Borgese, L., Mariz, M., Polizzi, S., Aquilanti, G., Ghigna, P., Sartorel, A., Amendola, V., & Alessandri, I. (2017) · Angewandte Chemie International Edition · doi:10.1002/anie.201703387 · Cited by 81
Metadata
- Authors
- Fang, Y.-H., & Liu, Z.-P.
- Venue
- ACS Catalysis
- Publisher
- American Chemical Society (ACS)
- Published
- 2014-11-07
- Volume
- 4
- Issue
- 12
- Pages
- 4364-4376
- ISSN
- 2155-5435 (ISSN-L)
- OpenAlex
- W2335123632
- Cited by
- 536
- References
- 6
- FWCI
- 2.62
- Type
- journal article
- Language
- en
- Open access
- closed
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