The DOI matches its Crossref record; 3 of the 3 references it cites were found in a registry or an index.
A Theoretical Study of Single-Atom Catalysis of CO Oxidation Using Au Embedded 2D h-BN Monolayer: A CO-Promoted O2 Activation
Open accessAbstract
The CO oxidation behaviors on single Au atom embedded in two-dimensional h-BN monolayer are investigated on the basis of first-principles calculations, quantum Born-Oppenheim molecular dynamic simulations (BOMD) and micro-kinetic analysis. We show that CO oxidation on h-BN monolayer support single gold atom prefers an unreported tri-molecular Eley-Rideal (E-R) reaction, where O2 molecule is activated by two pre-adsorbed CO molecules. The formed OCOAuOCO intermediate dissociates into two CO2 molecules synchronously, which is the rate-limiting step with an energy barrier of 0.47 eV. By using the micro-kinetic analysis, the CO oxidation following the tri-molecular E-R reaction pathway entails much higher reaction rate (1.43 × 10(5) s(-1)) than that of bimolecular Langmuir-Hinshelwood (L-H) pathway (4.29 s(-1)). Further, the quantum BOMD simulation at the temperature of 300 K demonstrates the complete reaction process in real time.
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Cites
Identification of Active Gold Nanoclusters on Iron Oxide Supports for CO Oxidation
Herzing, A. A., Kiely, C. J., Carley, A. F., Landon, P., & Hutchings, G. J. (2008) · Science · doi:10.1126/science.1159639 · Cited by 1,530
Charging Effects on Bonding and Catalyzed Oxidation of CO on Au 8 Clusters on MgO
Yoon, B., Häkkinen, H., Landman, U., Wörz, A. S., Antonietti, J.-M., Abbet, S., Judai, K., & Heiz, U. (2005) · Science · doi:10.1126/science.1104168 · Cited by 1,430
Scheuermann, G. M., Rumi, L., Steurer, P., Bannwarth, W., & Mülhaupt, R. (2009) · Journal of the American Chemical Society · doi:10.1021/ja901105a · Cited by 1,163
Cited by
The Power of Single‐Atom Catalysis
Liang, S., Hao, C., & Shi, Y. (2015) · ChemCatChem · doi:10.1002/cctc.201500363 · Cited by 365
Zhang, J., Wu, X., Cheong, W.-C., Chen, W., Lin, R., Li, J., Zheng, L., Yan, W., Gu, L., Chen, C., et al. (2018) · Nature Communications · doi:10.1038/s41467-018-03380-z · Cited by 354
Self-citationZhao, W., Zhang, L., Luo, Q., Hu, Z., Zhang, W., Smith, S., & Yang, J. (2019) · ACS Catalysis · doi:10.1021/acscatal.8b05061 · Cited by 336
Self-citationThe effect of coordination environment on the activity and selectivity of single-atom catalysts
Zhang, Y., Yang, J., Ge, R., Zhang, J., Cairney, J. M., Li, Y., Zhu, M., Li, S., & Li, W. (2022) · Coordination Chemistry Reviews · doi:10.1016/j.ccr.2022.214493 · Cited by 267
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Metadata
- Authors
- Mao, K., Li, L., Zhang, W., Pei, Y., Zeng, X. C., Wu, X., & Yang, J.
- Venue
- Scientific Reports
- Published
- 2014-06-25
- Volume
- 4
- Issue
- 1
- Pages
- 5441-5441
- ISSN
- 2045-2322 (ISSN-L)
- OpenAlex
- W2094540339
- Cited by
- 236
- References
- 3
- FWCI
- 7.30
- Type
- journal article
- Language
- en
- Open access
- gold
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