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, cilt.113, sa.34, ss.15307-15313, 2009 (SCI İndekslerine Giren Dergi) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 113 Konu: 34
  • Basım Tarihi: 2009
  • Doi Numarası: 10.1021/jp904224h
  • Sayfa Sayıları: ss.15307-15313


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.