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Theory of electrocatalysis: hydrogen evolution and more
Open accessAbstract
Density functional theory (DFT) by itself is insufficient to model electrochemical reactions, because the interface is too large, and there is no satisfactory way to incorporate the electrode potential. In our group we have developed a theory of electrocatalysis, which combines DFT with our model for electrochemical electron transfer, and thereby avoids these difficulties. Our theory explains how a metal d band situated near the Fermi level can lower the energy of activation for a charge transfer reaction. An explicit application to the hydrogen evolution reaction gives results that agree very well with experimental data obtained both on plain and on nanostructured electrodes. Finally, we outline how our method can be extended to other reactions and present first results for the adsorption of OH on Pt(111).
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Cites
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
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Li, L., Wang, P., Shao, Q., & Huang, X. (2020) · Chemical Society Reviews · doi:10.1039/d0cs00013b · Cited by 1,049
Volcano plots in hydrogen electrocatalysis – uses and abuses
Quaino, P., Juarez, F., Santos, E., & Schmickler, W. (2014) · Beilstein Journal of Nanotechnology · doi:10.3762/bjnano.5.96 · Cited by 608
Self-citationElectrocatalysis in Alkaline Media and Alkaline Membrane-Based Energy Technologies
Yang, Y., Peltier, C. R., Zeng, R., Schimmenti, R., Li, Q., Huang, X., Yan, Z., Potsi, G., Selhorst, R., Lu, X., et al. (2022) · Chemical Reviews · doi:10.1021/acs.chemrev.1c00331 · Cited by 544
Trends in electrochemical CO2 reduction activity for open and close-packed metal surfaces
Shi, C., Hansen, H. A., Lausche, A. C., & Nørskov, J. K. (2014) · Physical Chemistry Chemical Physics · doi:10.1039/c3cp54822h · Cited by 465
Self-optimizing, highly surface-active layered metal dichalcogenide catalysts for hydrogen evolution
Liu, Y., Wu, J., Hackenberg, K. P., Zhang, J., Wang, Y. M., Yang, Y., Keyshar, K., Gu, J., Ogitsu, T., Vajtai, R., et al. (2017) · Nature Energy · doi:10.1038/nenergy.2017.127 · Cited by 426
Metadata
- Authors
- Santos, E., Quaino, P., & Schmickler, W.
- Venue
- Physical Chemistry Chemical Physics
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 2012
- Volume
- 14
- Issue
- 32
- Pages
- 11224
- ISSN
- 1463-9076 (ISSN-L)
- 1463-9084
- OpenAlex
- W2119916225
- Cited by
- 199
- References
- 1
- FWCI
- 5.59
- Type
- journal article
- Language
- en
- Open access
- green
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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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