The DOI matches its Crossref record; 10 of the 10 references it cites were found in a registry or an index.
Electrochemical CO2 Reduction: A Classification Problem
Abstract
In this work, we propose four non‐coupled binding energies of intermediates as descriptors, or “genes”, for predicting the product distribution in CO 2 electroreduction. Simple reactions can be understood by the Sabatier principle (catalytic activity vs. one descriptor), while more complex reactions tend to give multiple very different products and consequently the product selectivity is a more complex property to understand. We approach this, as a logistical classification problem, by grouping metals according to their major experimental product from CO 2 electroreduction: H 2, CO, formic acid and beyond CO* (hydrocarbons or alcohols). We compare the groups in terms of multiple binding energies of intermediates calculated by density functional theory. Here, we find three descriptors to explain the grouping: the adsorption energies of H*, COOH*, and CO*. To further classify products beyond CO*, we carry out formaldehyde experiments on Cu, Ag, and Au and combine these results with the literature to group and differentiate alcohol or hydrocarbon products. We find that the oxygen binding (adsorption energy of CH 3 O*) is an additional descriptor to explain the alcohol formation in reduction processes. Finally, the adsorption energy of the four intermediates, H*, COOH*, CO*, and CH 3 O*, can be used to differentiate, group, and explain products in electrochemical reduction processes involving CO 2, CO, and carbon–oxygen compounds.
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Cites
Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces
Man, I. C., Su, H., Calle‐Vallejo, F., Hansen, H. A., Martínez, J. I., Inoglu, N. G., Kitchin, J., Jaramillo, T. F., Nørskov, J. K., & Rossmeisl, J. (2011) · ChemCatChem · doi:10.1002/cctc.201000397 · Cited by 4,769
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-citationElectroreduction 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
Highly selective plasma-activated copper catalysts for carbon dioxide reduction to ethylene
Mistry, H., Varela, A. S., Bonifacio, C. S., Zegkinoglou, I., Sinev, I., Choi, Y.-W., Kisslinger, K., Stach, E. A., Yang, J. C., Strasser, P., et al. (2016) · Nature Communications · doi:10.1038/ncomms12123 · Cited by 1,214
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
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
Ma, M., Trześniewski, B. J., Xie, J., & Smith, W. A. (2016) · Angewandte Chemie International Edition · doi:10.1002/anie.201604654 · Cited by 530
Assessing the reliability of calculated catalytic ammonia synthesis rates
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Molybdenum Sulfides and Selenides as Possible Electrocatalysts for CO 2 Reduction
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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
Solvents and Supporting Electrolytes in the Electrocatalytic Reduction of CO2
König, M., Vaes, J., Klemm, E., & Pant, D. (2019) · iScience · doi:10.1016/j.isci.2019.07.014 · Cited by 429
Wang, X., Klingan, K., Klingenhof, M., Möller, T., Ferreira de Araújo, J., Martens, I., Bagger, A., Jiang, S., Rossmeisl, J., Dau, H., et al. (2021) · Nature Communications · doi:10.1038/s41467-021-20961-7 · Cited by 373
Self-citationStructure- and Electrolyte-Sensitivity in CO2 Electroreduction
Arán-Ais, R. M., Gao, D., & Roldan Cuenya, B. (2018) · Accounts of Chemical Research · doi:10.1021/acs.accounts.8b00360 · Cited by 341
Electrochemical CO2 Reduction: Classifying Cu Facets
Bagger, A., Ju, W., Varela, A. S., Strasser, P., & Rossmeisl, J. (2019) · ACS Catalysis · doi:10.1021/acscatal.9b01899 · Cited by 294
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Metadata
- Authors
- Bagger, A., Ju, W., Varela, A. S., Strasser, P., & Rossmeisl, J.
- Venue
- ChemPhysChem
- Publisher
- Wiley
- Published
- 2017-10-19
- Volume
- 18
- Issue
- 22
- Pages
- 3266-3273
- ISSN
- 1439-4235 (ISSN-L)
- 1439-7641
- OpenAlex
- W2751014015
- Cited by
- 1,059
- References
- 10
- FWCI
- 8.25
- Type
- journal article
- Language
- en
- Open access
- closed
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