The DOI matches its Crossref record; 6 of the 6 references it cites were found in a registry or an index.
Electrochemical Barriers Made Simple
Abstract
A major challenge in the theoretical treatment of electrochemical charge transfer barriers is that simulations are performed at constant charge, which leads to dramatic potential shifts along the reaction path. Real electrochemical systems, however, operate at constant potential, which corresponds to a hypothetical model system of infinite size. Previous studies of hydrogen evolution have relied on a computationally costly scheme that extrapolates the barriers calculated on increasingly larger cells, and extension of this scheme to more complex reactions would be prohibitively costly. We present a new method to determine constant potential reaction energetics for simple charge transfer reactions that requires only (1) a single barrier calculation in an electrochemical environment and (2) the corresponding surface charge at the initial, transition, and final states. This method allows for a tremendous reduction in the computational resources required to determine electrochemical barriers and paves the way for a rigorous DFT-based kinetic analysis of electrochemical reactions beyond hydrogen evolution.
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Cites
Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode
Nørskov, J. K., Rossmeisl, J., Logadottir, A., Lindqvist, L., Kitchin, J. R., Bligaard, T., & Jónsson, H. (2004) · The Journal of Physical Chemistry B · doi:10.1021/jp047349j · Cited by 13,153
Self-citationA fast and robust algorithm for Bader decomposition of charge density
Henkelman, G., Arnaldsson, A., & Jónsson, H. (2006) · Computational Materials Science · doi:10.1016/j.commatsci.2005.04.010 · Cited by 10,723
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
Self-citationSkúlason, 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
Self-citationTheoretical 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
Assessing the reliability of calculated catalytic ammonia synthesis rates
Medford, A. J., Wellendorff, J., Vojvodic, A., Studt, F., Abild-Pedersen, F., Jacobsen, K. W., Bligaard, T., & Nørskov, J. K. (2014) · Science · doi:10.1126/science.1253486 · Cited by 377
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Combining theory and experiment in electrocatalysis: Insights into materials design
Seh, Z. W., Kibsgaard, J., Dickens, C. F., Chorkendorff, I., Nørskov, J. K., & Jaramillo, T. F. (2017) · Science · doi:10.1126/science.aad4998 · Cited by 12,114
Self-citationProgress and perspectives of electrochemical CO2 reduction on copper in aqueous electrolyte
Nitopi, S., Bertheussen, E., Scott, S. B., Liu, X., Engstfeld, A. K., Horch, S., Seger, B., Stephens, I. E. L., Chan, K., Hahn, C., et al. (2019) · Chemical Reviews · doi:10.1021/acs.chemrev.8b00705 · Cited by 5,223
Self-citationAdvances and challenges in understanding the electrocatalytic conversion of carbon dioxide to fuels
Birdja, Y. Y., Pérez-Gallent, E., Figueiredo, M. C., Göttle, A. J., Calle-Vallejo, F., & Koper, M. T. M. (2019) · Nature Energy · doi:10.1038/s41560-019-0450-y · Cited by 2,747
Chatenet, M., Pollet, B. G., Dekel, D. R., Dionigi, F., Deseure, J., Millet, P., Braatz, R. D., Bazant, M. Z., Eikerling, M., Staffell, I., et al. (2022) · Chemical Society Reviews · doi:10.1039/d0cs01079k · Cited by 2,025
Zheng, Y., Jiao, Y., Vasileff, A., & Qiao, S. (2018) · Angewandte Chemie International Edition · doi:10.1002/anie.201710556 · Cited by 1,489
Metadata
- Authors
- Chan, K., & Nørskov, J. K.
- Venue
- The Journal of Physical Chemistry Letters
- Publisher
- American Chemical Society (ACS)
- Published
- 2015-06-24
- Volume
- 6
- Issue
- 14
- Pages
- 2663-2668
- ISSN
- 1948-7185 (ISSN-L)
- OpenAlex
- W2225719359
- Cited by
- 477
- References
- 6
- FWCI
- 6.35
- Type
- journal article
- Language
- en
- Open access
- closed
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- Chan, K., & Nørskov, J. K. (2015). Electrochemical Barriers Made Simple. The Journal of Physical Chemistry Letters. https://doi.org/10.1021/acs.jpclett.5b01043
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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