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Volume 11
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10.3390/catal11060720
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Article

Catalytic Oxidation of Benzyl Alcohol to Benzaldehyde on Au8 and Au6Pd2 Clusters: A DFT Study on the Reaction Mechanism

by
Jitlada Kodchasee
1,
Chanon Chanloi
1,
Pongtanawat Khemthong
2,
Boontida Uapipatanakul
1,
Masahiro Ehara
3,4,* and
Karan Bobuatong
1,*
1
Department of Chemistry, Faculty of Science and Technology, Rajamangala University of Technology Thanyaburi, Pathum Thani 12110, Thailand
2
National Nanotechnology Center (NANOTEC), National Science and Technology, Development Agency, 111 Thailand Science Park, Paholyothin Rd., Pathum Thani 12120, Thailand
3
Institute for Molecular Science and Research Center for Computational Science, 38 Nishigo-Naka, Myodaiji, Okazaki 444-8585, Japan
4
Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, Kyoto Daigaku-Katsura, Kyoto 615-8510, Japan
*
Authors to whom correspondence should be addressed.
Catalysts 2021, 11(6), 720; https://doi.org/10.3390/catal11060720
Submission received: 17 May 2021 / Revised: 6 June 2021 / Accepted: 7 June 2021 / Published: 9 June 2021
(This article belongs to the Section Computational Catalysis)
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Abstract

Density functional theory calculations were performed to investigate the reaction mechanism of the aerobic oxidation of benzyl alcohol to benzaldehyde catalyzed by Au and Au–Pd clusters. Two consecutive reaction mechanisms were examined with Au8 and Au6Pd2 clusters: (1) the oxidation of benzyl alcohol with dissociated O atoms on metal clusters generating benzaldehyde and H2O; and (2) oxidation with adsorbed oxygen molecules generating benzaldehyde and H2O2. The calculations show that the aerobic oxidation of benzyl alcohol energetically prefers to proceed in the former mechanism, which agrees with the experimental observation. We demonstrate that the role of Au centers around the activation of molecular oxygen to peroxide-like species, which are capable of the H–abstraction of benzyl alcohol. The roles of Pd in the Au6Pd2 cluster are: (1) increasing the electron distribution to neighboring Au atoms, which facilitates the activation of O2; and (2) stabilizing the adsorption complex and transition states by the interaction between positively charged Pd atoms and the π-bond of benzyl alcohol, both of which are the origin of the lower energy barriers than those of Au8.
Keywords: aerobic oxidation; benzyl alcohol; gold cluster; gold–palladium cluster; DFT aerobic oxidation; benzyl alcohol; gold cluster; gold–palladium cluster; DFT
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MDPI and ACS Style

Kodchasee, J.; Chanloi, C.; Khemthong, P.; Uapipatanakul, B.; Ehara, M.; Bobuatong, K. Catalytic Oxidation of Benzyl Alcohol to Benzaldehyde on Au8 and Au6Pd2 Clusters: A DFT Study on the Reaction Mechanism. Catalysts 2021, 11, 720. https://doi.org/10.3390/catal11060720

AMA Style

Kodchasee J, Chanloi C, Khemthong P, Uapipatanakul B, Ehara M, Bobuatong K. Catalytic Oxidation of Benzyl Alcohol to Benzaldehyde on Au8 and Au6Pd2 Clusters: A DFT Study on the Reaction Mechanism. Catalysts. 2021; 11(6):720. https://doi.org/10.3390/catal11060720

Chicago/Turabian Style

Kodchasee, Jitlada, Chanon Chanloi, Pongtanawat Khemthong, Boontida Uapipatanakul, Masahiro Ehara, and Karan Bobuatong. 2021. "Catalytic Oxidation of Benzyl Alcohol to Benzaldehyde on Au8 and Au6Pd2 Clusters: A DFT Study on the Reaction Mechanism" Catalysts 11, no. 6: 720. https://doi.org/10.3390/catal11060720

APA Style

Kodchasee, J., Chanloi, C., Khemthong, P., Uapipatanakul, B., Ehara, M., & Bobuatong, K. (2021). Catalytic Oxidation of Benzyl Alcohol to Benzaldehyde on Au8 and Au6Pd2 Clusters: A DFT Study on the Reaction Mechanism. Catalysts, 11(6), 720. https://doi.org/10.3390/catal11060720

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