The DOI matches its Crossref record; 16 of the 16 references it cites were found in a registry or an index.
Free-Energy Barriers and Reaction Mechanisms for the Electrochemical Reduction of CO on the Cu(100) Surface, Including Multiple Layers of Explicit Solvent at pH 0
Open accessAbstract
The great interest in the photochemical reduction from CO2 to fuels and chemicals has focused attention on Cu because of its unique ability to catalyze formation of carbon-containing fuels and chemicals. A particular goal is to learn how to modify the Cu catalysts to enhance the production selectivity while reducing the energy requirements (overpotential). To enable such developments, we report here the free-energy reaction barriers and mechanistic pathways on the Cu(100) surface, which produces only CH4 (not C2H4 or CH3OH) in acid (pH 0). We predict a threshold potential for CH4 formation of -0.52 V, which compares well to experiments at low pH, -0.45 to -0.50 V. These quantum molecular dynamics simulations included ∼5 layers of explicit water at the water/electrode interface using enhanced sampling methodology to obtain the free energies. We find that that chemisorbed hydroxyl-methylene (CH-OH) is the key intermediate determining the selectivity for methane over methanol.
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Cites
Laio, A., & Parrinello, M. (2002) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.202427399 · Cited by 5,626
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
New 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
Activity Descriptors for CO 2 Electroreduction to Methane on Transition-Metal Catalysts
Peterson, A. A., & Nørskov, J. K. (2012) · The Journal of Physical Chemistry Letters · doi:10.1021/jz201461p · Cited by 1,667
Hori, Y., Kikuchi, K., & Suzuki, S. (1985) · Chemistry Letters · doi:10.1246/cl.1985.1695 · Cited by 1,401
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
Enhanced Electrochemical Methanation of Carbon Dioxide with a Dispersible Nanoscale Copper Catalyst
Manthiram, K., Beberwyck, B. J., & Alivisatos, A. P. (2014) · Journal of the American Chemical Society · doi:10.1021/ja5065284 · Cited by 546
Competition between CO 2 Reduction and H 2 Evolution on Transition-Metal Electrocatalysts
Zhang, Y.-J., Sethuraman, V., Michalsky, R., & Peterson, A. A. (2014) · ACS Catalysis · doi:10.1021/cs5012298 · Cited by 509
Closing the loop: captured CO 2 as a feedstock in the chemical industry
Otto, A., Grube, T., Schiebahn, S., & Stolten, D. (2015) · Energy & Environmental Science · doi:10.1039/c5ee02591e · Cited by 482
Cited by
Progress 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
Dopant-induced electron localization drives CO2 reduction to C2 hydrocarbons
Zhou, Y., Che, F., Liu, M., Zou, C., Liang, Z., De Luna, P., Yuan, H., Li, J., Wang, Z., Xie, H., et al. (2018) · Nature Chemistry · doi:10.1038/s41557-018-0092-x · Cited by 1,171
Goodpaster, J. D., Bell, A. T., & Head-Gordon, M. (2016) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.6b00358 · Cited by 702
Theoretical Insights into Heterogeneous (Photo)electrochemical CO2Reduction
Xu, S., & Carter, E. A. (2019) · Chemical Reviews · doi:10.1021/acs.chemrev.8b00481 · Cited by 652
pH effects on the electrochemical reduction of CO(2) towards C2 products on stepped copper
Liu, X., Schlexer, P., Xiao, J., Ji, Y., Wang, L., Sandberg, R. B., Tang, M., Brown, K. S., Peng, H., Ringe, S., et al. (2019) · Nature Communications · doi:10.1038/s41467-018-07970-9 · Cited by 607
Metadata
- Authors
- Cheng, T., Xiao, H., & Goddard, W. A.
- Venue
- The Journal of Physical Chemistry Letters
- Publisher
- American Chemical Society (ACS)
- Published
- 2015-11-17
- Volume
- 6
- Issue
- 23
- Pages
- 4767-4773
- ISSN
- 1948-7185 (ISSN-L)
- OpenAlex
- W2180689864
- Cited by
- 272
- References
- 16
- FWCI
- 5.08
- Type
- journal article
- Language
- en
- Open access
- hybrid
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- Cheng, T., Xiao, H., & Goddard, W. A. (2015). Free-Energy Barriers and Reaction Mechanisms for the Electrochemical Reduction of CO on the Cu(100) Surface, Including Multiple Layers of Explicit Solvent at pH 0. The Journal of Physical Chemistry Letters. https://doi.org/10.1021/acs.jpclett.5b02247
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