The DOI matches its Crossref record; 7 of the 7 references it cites were found in a registry or an index.
High-Entropy Alloys as Catalysts for the CO 2 and CO Reduction Reactions
Open accessAbstract
Using the high-entropy alloys (HEAs) CoCuGaNiZn and AgAuCuPdPt as starting points we provide a framework for tuning the composition of disordered multi-metallic alloys to control the selectivity and activity of the reduction of carbon dioxide (CO2) to highly reduced compounds. By combining density functional theory (DFT) with supervised machine learning we predicted the CO and hydrogen (H) adsorption energies of all surface sites on the (111) surface of the two HEAs. This allowed an optimization for the HEA compositions with increased likelihood for sites with weak hydrogen adsorption{to suppress the formation of molecular hydrogen (H2) and with strong CO adsorption to favor the reduction of CO. This led to the discovery of several disordered alloy catalyst candidates for which selectivity towards highly reduced carbon compounds is expected, as well as insights into the rational design of disordered alloy catalysts for the CO2 and CO reduction reaction.
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Cites
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Activity Descriptors for CO 2 Electroreduction to Methane on Transition-Metal Catalysts
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High-Entropy Alloys as a Discovery Platform for Electrocatalysis
Batchelor, T. A. A., Pedersen, J. K., Winther, S. H., Castelli, I. E., Jacobsen, K. W., & Rossmeisl, J. (2019) · Joule · doi:10.1016/j.joule.2018.12.015 · Cited by 982
Self-citationTran, K., & Ulissi, Z. W. (2018) · Nature Catalysis · doi:10.1038/s41929-018-0142-1 · Cited by 920
Ulissi, Z. W., Tang, M. T., Xiao, J., Liu, X., Torelli, D. A., Karamad, M., Cummins, K., Hahn, C., Lewis, N. S., Jaramillo, T. F., et al. (2017) · ACS Catalysis · doi:10.1021/acscatal.7b01648 · Cited by 387
Laser-Prepared CuZn Alloy Catalyst for Selective Electrochemical Reduction of CO2 to Ethylene
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Yao, Y., Dong, Q., Brozena, A., Luo, J., Miao, J., Chi, M., Wang, C., Kevrekidis, I. G., Ren, Z. J., Greeley, J., et al. (2022) · Science · doi:10.1126/science.abn3103 · Cited by 1,081
High-entropy energy materials: challenges and new opportunities
Ma, Y., Ma, Y., Wang, Q., Schweidler, S., Botros, M., Fu, T., Hahn, H., Brezesinski, T., & Breitung, B. (2021) · Energy & Environmental Science · doi:10.1039/d1ee00505g · Cited by 963
High-entropy materials for catalysis: A new frontier
Sun, Y., & Dai, S. (2021) · Science Advances · doi:10.1126/sciadv.abg1600 · Cited by 942
(2020) · doi:10.1038/s41467-020-19277-9 · Cited by 690
Liu, L., & Corma, A. (2023) · Chemical Reviews · doi:10.1021/acs.chemrev.2c00733 · Cited by 689
Metadata
- Authors
- Pedersen, J. K., Batchelor, T. A. A., Bagger, A., & Rossmeisl, J.
- Venue
- ACS Catalysis
- Publisher
- American Chemical Society (ACS)
- Published
- 2020-01-13
- Volume
- 10
- Issue
- 3
- Pages
- 2169-2176
- ISSN
- 2155-5435 (ISSN-L)
- OpenAlex
- W2999482379
- Cited by
- 492
- References
- 7
- FWCI
- 12.14
- Type
- journal article
- Language
- en
- Open access
- green
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