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Kinetic Monte Carlo simulation of 4-nitrophenol ozonation in the presence of ZnO nanocatalyst

  • Chemical Kinetics and Catalysis
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Abstract

Kinetics and mechanism of 4-nitrophenol (4NP) ozonation in the presence of ZnO nanocatalyst were investigated by kinetic Monte Carlo simulation. A mechanism for catalytic ozonation of 4NP with ZnO nanocatalyst was suggested and the rate constants of each step were obtained. It was shown that the simulated kinetics data are in good agreement with experimental data. By using the obtained mechanism and kinetics parameters, the effect of initial concentrations of ozone, 4NP and nanocatalyst on the rate of ozonation was studied.

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Authors and Affiliations

  1. Department of Physical Chemistry, Faculty of Chemistry, University of Kashan, Kashan, Iran

    Marzieh Rafiee & Hadis Bashiri

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  1. Marzieh Rafiee
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  2. Hadis Bashiri
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Correspondence to Hadis Bashiri.

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Rafiee, M., Bashiri, H. Kinetic Monte Carlo simulation of 4-nitrophenol ozonation in the presence of ZnO nanocatalyst. Russ. J. Phys. Chem. 89, 982–986 (2015). https://doi.org/10.1134/S0036024415060205

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  • DOI: https://doi.org/10.1134/S0036024415060205

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