A density functional theory study of oxidation of benzene to phenol by N2O on Fe- and Co-ZSM-5 clusters

Date

2009-06-01

Author

Fellah, Mehmet Ferdi
Önal, Işık

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Density functional theory (DFT) calculations were carried out in the study of oxidation of benzene to phenol by N2O on relaxed [(SiH3)(4)AlO4M] (where M=Fe, Co) cluster models representing Fe- and Co-ZSM-5 surfaces. The catalytic cycle steps are completed for both Fe-ZSM-5 and Co-ZSM-5 clusters. The general trend of the results that were obtained in terms of activation barriers for the Fe-ZSM-5 cluster is in agreement with the experimental and theoretical literature. It was observed that the phenol formation step is the rate-limiting step for both clusters and Co-ZSM-5 surface has a lower activation barrier than the Fe-ZSM-5 surface (i.e. 35.82 kcal/mol vs. 45.59 kcal/mol, respectively).

Subject Keywords

DFT, Benzene oxidation, Phenol, N2O, Fe-ZSM-5, Co-ZSM-5

URI

https://hdl.handle.net/11511/31607

Journal

TURKISH JOURNAL OF CHEMISTRY

DOI

https://doi.org/10.3906/kim-0809-24

Collections

Graduate School of Natural and Applied Sciences, Article

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Citation Formats

M. F. Fellah and I. Önal, “A density functional theory study of oxidation of benzene to phenol by N2O on Fe- and Co-ZSM-5 clusters,” TURKISH JOURNAL OF CHEMISTRY, pp. 333–345, 2009, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/31607.