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

Fellah M. F., van Santen R. A., ÖNAL I.

JOURNAL OF PHYSICAL CHEMISTRY C, vol.113, no.34, pp.15307-15313, 2009 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 113 Issue: 34
  • Publication Date: 2009
  • Doi Number: 10.1021/jp904224h
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.15307-15313
  • Van Yüzüncü Yıl University Affiliated: No


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.