Journal
CATALYSIS COMMUNICATIONS
Volume 164, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.catcom.2022.106413
Keywords
Solvent-CeO 2 interface; Solvent polarity; Styrene oxidation mechanism; Styrene oxide; Benzaldehyde
Categories
Funding
- SERB, Government of India [EMR/2017/002653]
- NIT Durgapur
- DST Govt.
- University Grants commission
- Department of Atomic Energy (DAE) , Mumbai
- SERB, Government of India [EMR/2017/002653]
- NIT Durgapur
- DST Govt. of India
- University Grants commission
- Department of Atomic Energy (DAE), Mumbai
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Solvent polarity has a significant impact on the catalytic activity and product distribution in heterogeneous catalysis. Experimental and simulation studies reveal that the conversion rate and product selectivity in the styrene oxidation reaction are affected by the polarity of the solvent.
Solvents influence the energetics of adsorbates on the solvent/ catalyst interface and thus control the catalytic activity and product distribution in heterogeneous catalysis. In the present work, influence of different polar organic solvents was studied on the styrene oxidation reaction using TBHP oxidant and CeO2 catalyst. The styrene conversion percentage and selectivity to styrene oxide increased with solvent polarity, while the opposite trend was observed for the other major product, benzaldehyde. Molecular Dynamic (MD) simulation studies were performed to calculate the adsorption energies of the reactant and products on the solvent/ CeO2 interface, together with Density Functional Theoretical (DFT) studies to understand the mechanistic pathway.
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