Kinetic Monte Carlo simulation of 2,4,6-thrichloro phenol ozonation in the presence of ZnO nanocatalyst

被引：28

作者：

Bashiri, Hadis ^{[1
]}

Rafiee, Marzieh ^{[1
]}

机构：

[1] Univ Kashan, Dept Phys Chem, Fac Chem, Kashan, Iran

来源：

JOURNAL OF SAUDI CHEMICAL SOCIETY | 2016年 / 20卷 / 04期

关键词：

Nanocatalyst; Ozonation; Zinc oxide; Kinetic Monte Carlo; Simulation; Mechanism; 2,4,6-Thrichloro phenol; CATALYTIC OZONATION; AQUEOUS-SOLUTION; 2,4,6-TRICHLOROPHENOL; OXIDATION; NANOSTRUCTURES; DECOMPOSITION; DEGRADATION; OZONE; WATER; OXIDE;

D O I：

10.1016/j.jscs.2014.11.001

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

In the present study, kinetic Monte Carlo simulation has been used to study the mechanism of 2,4,6-thrichloro phenol (TCP) ozonation in the presence of ZnO nanocatalyst. Adsorption of ozone molecules on ZnO nanocatalyst and TCP degradation in O-3-ZnO-catalytic system was simulated. Then, the mechanism of catalytic ozonation of TCP in the presence of ZnO nanocatalyst was suggested and rate constants of each step were obtained. The simulated kinetic data were in good agreement with experimental data. By using the obtained mechanism and kinetic parameters, the effect of nanocatalyst, ozone and TCP initial concentrations on the rate of ozonation was studied. (C) 2014 The Authors. Production and hosting by Elsevier B.V. on behalf of King Saud University.

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收藏

页码：474 / 479

页数：6

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