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Theoretical and Experimental Investigations on Single-Atom Catalysis: Ir1/FeOx for CO Oxidation
Abstract
Through periodic density functional theory (DFT) calculations we have investigated the catalytic mechanism of CO oxidation on an Ir 1 /FeO x single-atom catalyst (SAC). The rate-determining step in the catalytic cycle of CO oxidation is shown to be the formation of the second CO 2 between the adsorbed CO on the surface of Ir 1 /FeO x and the dissociated O atom from gas phase. Comparing with Pt 1 /FeO x catalyst, the reaction activation barrier for CO oxidation is higher by 0.62 eV and the adsorption energy for CO molecule is larger by 0.69 eV on Ir 1 /FeO x . These results reveal that Ir 1 /FeO x catalyst has a lower activity for CO oxidation than Pt 1 /FeO x, which is consistent with our experimental results. The results can help to understand the fundamental mechanism of monodispersed surface atoms and to design highly active single-atom catalysts.
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Citations
Cited by
Catalysis by Supported Single Metal Atoms
Liu, J. (2017) · ACS Catalysis · doi:10.1021/acscatal.6b01534 · Cited by 1,331
Self-citationBack, S., Lim, J., Kim, N.-Y., Kim, Y.-H., & Jung, Y. (2017) · Chemical Science · doi:10.1039/c6sc03911a · Cited by 542
The Multifaceted Reactivity of Single‐Atom Heterogeneous Catalysts
Mitchell, S., Vorobyeva, E., & Pérez‐Ramírez, J. (2018) · Angewandte Chemie International Edition · doi:10.1002/anie.201806936 · Cited by 348
Metadata
- Authors
- Liang, J.-X., Lin, J., Yang, X.-F., Wang, A.-Q., Qiao, B.-T., Liu, J., Zhang, T., & Li, J.
- Venue
- The Journal of Physical Chemistry C
- Publisher
- American Chemical Society (ACS)
- Published
- 2014-09-12
- Volume
- 118
- Issue
- 38
- Pages
- 21945-21951
- ISSN
- 1932-7447 (ISSN-L)
- 1932-7455
- OpenAlex
- W2312602819
- Cited by
- 168
- References
- 0
- FWCI
- 5.36
- Type
- journal article
- Language
- en
- Open access
- closed
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