Oxidation of Benzene to Phenol by N2O on an Fe2+-ZSM-5 Cluster: A Density Functional Theory Study

2009-08-27
Fellah, Mehmet Ferdi
van Santen, Rutger A.
Önal, Işık
Density functional theory (DFT) calculations were carried out in a study of the oxidation of benzene to phenol by N2O on an Fe2+-ZSM-5 cluster. The catalytic cycle has been studied oil a model [Si6Al2O9H14Fe] cluster. It is found that Fe2+ is preferred over Fe1+ as a site for phenol oxidation. A high desorption value of 126.4 kJ/mol suggests that at low temperature phenol desorption is the rate limiting step on the Fe2+-ZSM-5 cluster. It competes with the N2O decomposition step. The computed activation energy for phenol desorption is in good agreement with the experimental activation energy value of 125.94 kJ/mol reported in the literature for benzene oxidation to phenol by N2O on Fe-ZSM-5.
JOURNAL OF PHYSICAL CHEMISTRY C

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Citation Formats
M. F. Fellah, R. A. van Santen, and I. Önal, “Oxidation of Benzene to Phenol by N2O on an Fe2+-ZSM-5 Cluster: A Density Functional Theory Study,” JOURNAL OF PHYSICAL CHEMISTRY C, pp. 15307–15313, 2009, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/31056.