The DOI matches its Crossref record; 5 of the 5 references it cites were found in a registry or an index.
Theoretical Insights into a CO Dimerization Mechanism in CO2 Electroreduction
Abstract
In this work, we present DFT simulations that demonstrate the ability of Cu to catalyze CO dimerization in CO2 and CO electroreduction. We describe a previously unreported CO dimer configuration that is uniquely stabilized by a charged water layer on both Cu(111) and Cu(100). Without this charged water layer at the metal surface, the formation of the CO dimer is prohibitively endergonic. Our calculations also demonstrate that dimerization should have a lower activation barrier on Cu(100) than Cu(111), which, along with a more exergonic adsorption energy and a corresponding higher coverage of *CO, is consistent with experimental observations that Cu(100) has a high activity for C-C coupling at low overpotentials. We also demonstrate that this effect is present with cations other than H(+), a finding that is consistent with the experimentally observed pH independence of C2 formation on Cu.
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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-citationHow 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-citationNew insights into the electrochemical reduction of carbon dioxide on metallic copper surfaces
Kuhl, K. P., Cave, E. R., Abram, D. N., & Jaramillo, T. F. (2012) · Energy & Environmental Science · doi:10.1039/c2ee21234j · Cited by 3,160
Electroreduction of carbon monoxide to liquid fuel on oxide-derived nanocrystalline copper
Li, C. W., Ciston, J., & Kanan, M. W. (2014) · Nature · doi:10.1038/nature13249 · Cited by 1,728
Electrocatalytic Conversion of Carbon Dioxide to Methane and Methanol on Transition Metal Surfaces
Kuhl, K. P., Hatsukade, T., Cave, E. R., Abram, D. N., Kibsgaard, J., & Jaramillo, T. F. (2014) · Journal of the American Chemical Society · doi:10.1021/ja505791r · Cited by 1,649
Cited by
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
CO 2 electroreduction to ethylene via hydroxide-mediated copper catalysis at an abrupt interface
Dinh, C.-T., Burdyny, T., Kibria, M. G., Seifitokaldani, A., Gabardo, C. M., García de Arquer, F. P., Kiani, A., Edwards, J. P., De Luna, P., Bushuyev, O. S., et al. (2018) · Science · doi:10.1126/science.aas9100 · Cited by 2,515
CO 2 electrolysis to multicarbon products in strong acid
Huang, J. E., Li, F., Ozden, A., Sedighian Rasouli, A., García de Arquer, F. P., Liu, S., Zhang, S., Luo, M., Wang, X., Lum, Y., et al. (2021) · Science · doi:10.1126/science.abg6582 · Cited by 1,359
Metadata
- Authors
- Montoya, J. H., Shi, C., Chan, K., & Nørskov, J. K.
- Venue
- The Journal of Physical Chemistry Letters
- Publisher
- American Chemical Society (ACS)
- Published
- 2015-05-18
- Volume
- 6
- Issue
- 11
- Pages
- 2032-2037
- ISSN
- 1948-7185 (ISSN-L)
- OpenAlex
- W2313091276
- Cited by
- 860
- References
- 5
- FWCI
- 12.32
- Type
- journal article
- Language
- en
- Open access
- closed
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- Montoya, J. H., Shi, C., Chan, K., & Nørskov, J. K. (2015). Theoretical Insights into a CO Dimerization Mechanism in CO2 Electroreduction. The Journal of Physical Chemistry Letters. https://doi.org/10.1021/acs.jpclett.5b00722
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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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