The DOI matches its Crossref record; 7 of the 7 references it cites were found in a registry or an index.
Nature of the Active Sites for CO Reduction on Copper Nanoparticles; Suggestions for Optimizing Performance
Open accessAbstract
and CO to alcohol products. We report here multiscale simulations that simulate experimental synthesis conditions to predict the structure of a 10 nm Cu NP (158 555 atoms). To identify active sites, we first predict the CO binding at a large number of sites and select four exhibiting CO binding stronger than the (211) step surface. Then, we predict the formation energy of the *OCCOH intermediate as a descriptor for C-C coupling, identifying two active sites, both of which have an under-coordinated surface square site adjacent to a subsurface stacking fault. We then propose a periodic Cu surface (4 by 4 supercell) with a similar site that substantially decreases the formation energy of *OCCOH, by 0.14 eV.
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Cites
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
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
Probing the Active Surface Sites for CO Reduction on Oxide-Derived Copper Electrocatalysts
Verdaguer-Casadevall, A., Li, C. W., Johansson, T. P., Scott, S. B., McKeown, J. T., Kumar, M., Stephens, I. E. L., Kanan, M. W., & Chorkendorff, I. (2015) · Journal of the American Chemical Society · doi:10.1021/jacs.5b06227 · Cited by 645
Xiao, H., Cheng, T., & Goddard, W. A. (2017) · Journal of the American Chemical Society · doi:10.1021/jacs.6b06846 · Cited by 458
Self-citationCheng, T., Xiao, H., & Goddard, W. A. (2016) · Journal of the American Chemical Society · doi:10.1021/jacs.6b08534 · Cited by 453
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Advances 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
Zheng, Y., Vasileff, A., Zhou, X., Jiao, Y., Jaroniec, M., & Qiao, S.-Z. (2019) · Journal of the American Chemical Society · doi:10.1021/jacs.9b02124 · Cited by 1,075
De Luna, P., Quintero-Bermudez, R., Dinh, C.-T., Ross, M. B., Bushuyev, O. S., Todorović, P., Regier, T., Kelley, S. O., Yang, P., & Sargent, E. H. (2018) · Nature Catalysis · doi:10.1038/s41929-017-0018-9 · Cited by 1,046
The concept of active site in heterogeneous catalysis
Vogt, C., & Weckhuysen, B. M. (2022) · Nature Reviews Chemistry · doi:10.1038/s41570-021-00340-y · Cited by 851
Two-dimensional copper nanosheets for electrochemical reduction of carbon monoxide to acetate
Luc, W., Fu, X., Shi, J., Lv, J.-J., Jouny, M., Ko, B. H., Xu, Y., Tu, Q., Hu, X., Wu, J., et al. (2019) · Nature Catalysis · doi:10.1038/s41929-019-0269-8 · Cited by 600
Metadata
- Authors
- Cheng, T., Xiao, H., & Goddard, W. A.
- Venue
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- Published
- 2017-08-18
- Volume
- 139
- Issue
- 34
- Pages
- 11642-11645
- ISSN
- 0002-7863 (ISSN-L)
- 1520-5126
- OpenAlex
- W2749320269
- Cited by
- 181
- References
- 7
- FWCI
- 3.91
- Type
- journal article
- Language
- en
- Open access
- green
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