Insight of solvent effect on CeO2 catalyzed oxidation of styrene with tert-butyl hydroperoxide: A combined experimental and theoretical approach

Jyotirmoy Halder; Tarun Roy; Sayon Satpati; Subhas Ghosal; Deboshree Mukherjee; Benjaram M. Reddy

Catalysis Communications (Apr 2022)

Insight of solvent effect on CeO2 catalyzed oxidation of styrene with tert-butyl hydroperoxide: A combined experimental and theoretical approach

Jyotirmoy Halder,
Tarun Roy,
Sayon Satpati,
Subhas Ghosal,
Deboshree Mukherjee,
Benjaram M. Reddy

Affiliations

Jyotirmoy Halder: Department of Chemistry, National Institute of Technology Durgapur, M.G. Avenue, Durgapur, West Bengal 713209, India
Tarun Roy: Department of Chemistry, National Institute of Technology Durgapur, M.G. Avenue, Durgapur, West Bengal 713209, India
Sayon Satpati: Department of Chemistry, National Institute of Technology Durgapur, M.G. Avenue, Durgapur, West Bengal 713209, India
Subhas Ghosal: Department of Chemistry, National Institute of Technology Durgapur, M.G. Avenue, Durgapur, West Bengal 713209, India
Deboshree Mukherjee: Department of Chemistry, The University of Burdwan, Burdwan Rajbati, Raiganj, Burdwan, West Bengal 713104, India; Corresponding author.
Benjaram M. Reddy: Catalysis and Fine Chemicals Department, CSIR-Indian Institute of Chemical Technology, Uppal Road, Hyderabad 500 007, India; Department of Chemistry, BITS Pilani Hyderabad Campus, Hyderabad 500 078, India; Corresponding author at: Catalysis and Fine Chemicals Department, CSIR-Indian Institute of Chemical Technology, Uppal Road, Hyderabad 500 007, India.

Journal volume & issue: Vol. 164
p. 106413

Abstract

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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.

Published in Catalysis Communications

ISSN: 1566-7367 (Print); 1873-3905 (Online)
Publisher: Elsevier
Country of publisher: Netherlands
LCC subjects: Science: Chemistry
Website: https://www.journals.elsevier.com/catalysis-communications

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