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Benzyl alcohol oxidation with Pd-Zn/TiO2: computational and experimental studies

Nowicka, Ewa, Althahban, Sultan, Leah, Tom D., Shaw, Greg, Morgan, David, Kiely, Christopher J., Roldan Martinez, Alberto and Hutchings, Graham J. 2019. Benzyl alcohol oxidation with Pd-Zn/TiO2: computational and experimental studies. Science and Technology of Advanced Materials 20 (1) , pp. 367-378. 10.1080/14686996.2019.1598237

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Abstract

Pd–Zn/TiO2 catalysts containing 1 wt% total metal loading, but with different Pd to Zn ratios, were prepared using a modified impregnation method and tested in the solvent-free aerobic oxidation of benzyl alcohol. The catalyst with the higher Pd content exhibited an enhanced activity for benzyl alcohol oxidation. However, the selectivity to benzaldehyde was significantly improved with increasing presence of Zn. The effect of reduction temperature on catalyst activity was investigated for the catalyst having a Pd to Zn metal molar ratio of 9:1. It was found that lower reduction temperature leads to the formation of PdZn nanoparticles with a wide particle size distribution. In contrast, smaller PdZn particles were formed upon catalyst reduction at higher temperatures. Computational studies were performed to compare the adsorption energies of benzyl alcohol and the reaction products (benzaldehyde and toluene) on PdZn surfaces to understand the oxidation mechanism and further explain the correlation between the catalyst composition and its activity.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Advanced Research Computing @ Cardiff (ARCCA)
Cardiff Catalysis Institute (CCI)
Publisher: National Institute for Materials Science (NIMS) / Elsevier / Institute of Physics, National Institute for Materials Science
ISSN: 1468-6996
Date of First Compliant Deposit: 1 May 2019
Date of Acceptance: 19 March 2019
Last Modified: 15 Aug 2019 14:31
URI: http://orca-mwe.cf.ac.uk/id/eprint/122095

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