Oxidation of benzene to phenol by N2O on an Fe 2+-ZSM-5 cluster : A density functional theory study

M.F. Fellah; R.A. Santen, van; I. Önal

doi:10.1021/jp904224h

Oxidation of benzene to phenol by N2O on an Fe 2+-ZSM-5 cluster : A density functional theory study

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

Inorganic Materials & Catalysis

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Abstract

Density functional theory (DFT) calculations were carried out in a study of the oxidation of benzene to phenol by N2O on an Fe 2+-ZSM-5 cluster. The catalytic cycle has been studied on 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 Fe 2+-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. © 2009 American Chemical Society.

Original language	English
Pages (from-to)	15307-15313
Journal	Journal of Physical Chemistry C
Volume	113
Issue number	34
DOIs	https://doi.org/10.1021/jp904224h
Publication status	Published - 2009

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title = "Oxidation of benzene to phenol by N2O on an Fe 2+-ZSM-5 cluster : A density functional theory study",

abstract = "Density functional theory (DFT) calculations were carried out in a study of the oxidation of benzene to phenol by N2O on an Fe 2+-ZSM-5 cluster. The catalytic cycle has been studied on 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 Fe 2+-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. {\textcopyright} 2009 American Chemical Society.",

author = "M.F. Fellah and {Santen, van}, R.A. and I. {\"O}nal",

year = "2009",

doi = "10.1021/jp904224h",

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volume = "113",

pages = "15307--15313",

journal = "Journal of Physical Chemistry C",

issn = "1932-7455",

publisher = "American Chemical Society",

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TY - JOUR

T1 - Oxidation of benzene to phenol by N2O on an Fe 2+-ZSM-5 cluster : A density functional theory study

AU - Fellah, M.F.

AU - Santen, van, R.A.

AU - Önal, I.

PY - 2009

Y1 - 2009

N2 - Density functional theory (DFT) calculations were carried out in a study of the oxidation of benzene to phenol by N2O on an Fe 2+-ZSM-5 cluster. The catalytic cycle has been studied on 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 Fe 2+-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. © 2009 American Chemical Society.

AB - Density functional theory (DFT) calculations were carried out in a study of the oxidation of benzene to phenol by N2O on an Fe 2+-ZSM-5 cluster. The catalytic cycle has been studied on 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 Fe 2+-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. © 2009 American Chemical Society.

U2 - 10.1021/jp904224h

DO - 10.1021/jp904224h

M3 - Article

SN - 1932-7455

VL - 113

SP - 15307

EP - 15313

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

IS - 34

ER -

Oxidation of benzene to phenol by N2O on an Fe 2+-ZSM-5 cluster : A density functional theory study

Abstract

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