Modeling of the Photocatalytic Degradation Reactions of Aromatic Pollutants: A Solvent Effect Model
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Murat Kılıç
Abstract
The photocatalytic degradation reaction of 1,3-dihydroxybenzene has been modeled theoretically. With the intention of predicting the primary intermediates and the product distribution, geometry optimizations of the reactants, the product radicals and transition state complexes have been performed with the semi-empirical PM3 method. The molecular orbital calculations have been carried out by an SCF method using RHF or UHF formalisms. Solvation effects have been computed by DFT calculations at the B3LYP/6-31G* level using COSMO as the solvation model. Based on the results of the quantum mechanical calculations, the rate constants of the four possible reaction paths have been calculated by means of Transition state Theory. Three predictors have been determined for the prediction of the most probable transition state and the reaction path. A branching ratio for each of the reaction paths has been calculated and the most probable intermediate has been determined. Finally, the results obtained have been compared to the experimental results in order to assess the reliability of the proposed model.
© 2016 by Walter de Gruyter Berlin/Boston
Articles in the same Issue
- Preface (TiO2-11 Section)
- Preface (AOTs-12 Section)
- Photocatalytic Decomposition of Formaldehyde Using Titania Coated Lime Tile
- TiO2-Nitrogen Modified for Water Decolourisation under VIS Radiation
- FTIR Studies of the Surface of TiO2, Fe-TiO2 and Fe-C-TiO2 Photocatalysts in Phenol Oxidation Via the Photo-Fenton Process
- Using Titania Photocatalysts to Degrade Toluene in a Combined Adsorption and Photocatalysis Process
- Photoelectrochemical Decomposition of VOCs on an Anodized TiO2 Plate
- Enhancement and Modeling of the Photocatalytic Degradation of Benzoic Acid
- Reactivity Indices for ortho/para Monosubstituted Phenols
- Modeling of the Photocatalytic Degradation Reactions of Aromatic Pollutants: A Solvent Effect Model
- Photodegradation of Malachite Green Using Immobilized TiO2 and Factorial Design
- Adsorption and Photodegradation of Humic Acids by Nano-Structured TiO2 for Water Treatment
- Photocatalytic Reductive Destruction of Azo Dyes by Polyoxometalates
- Effect of the Sintering Temperature on the Photocatalytic Activity of CdO + CdTiO3 Thin Films
- Photocatalytic Activity in Zn2TiO4 + ZnO Thin Films Obtained by the Sol-gel Process
- TiO2-Based Materials for Toluene Photocalytic Oxidation: Water Vapor Influence
- Influence of Aqueous Solubility of Various VOCs on Their Photocatalytic Degradation
- Photocatalysis: A Powerful Technology for Cold Storage Applications
- Some Remarks on So-Called Heterogeneous Photocatalysis and on the Mechanical Application of the Langmuir-Hinshelwood Kinetic Model
Articles in the same Issue
- Preface (TiO2-11 Section)
- Preface (AOTs-12 Section)
- Photocatalytic Decomposition of Formaldehyde Using Titania Coated Lime Tile
- TiO2-Nitrogen Modified for Water Decolourisation under VIS Radiation
- FTIR Studies of the Surface of TiO2, Fe-TiO2 and Fe-C-TiO2 Photocatalysts in Phenol Oxidation Via the Photo-Fenton Process
- Using Titania Photocatalysts to Degrade Toluene in a Combined Adsorption and Photocatalysis Process
- Photoelectrochemical Decomposition of VOCs on an Anodized TiO2 Plate
- Enhancement and Modeling of the Photocatalytic Degradation of Benzoic Acid
- Reactivity Indices for ortho/para Monosubstituted Phenols
- Modeling of the Photocatalytic Degradation Reactions of Aromatic Pollutants: A Solvent Effect Model
- Photodegradation of Malachite Green Using Immobilized TiO2 and Factorial Design
- Adsorption and Photodegradation of Humic Acids by Nano-Structured TiO2 for Water Treatment
- Photocatalytic Reductive Destruction of Azo Dyes by Polyoxometalates
- Effect of the Sintering Temperature on the Photocatalytic Activity of CdO + CdTiO3 Thin Films
- Photocatalytic Activity in Zn2TiO4 + ZnO Thin Films Obtained by the Sol-gel Process
- TiO2-Based Materials for Toluene Photocalytic Oxidation: Water Vapor Influence
- Influence of Aqueous Solubility of Various VOCs on Their Photocatalytic Degradation
- Photocatalysis: A Powerful Technology for Cold Storage Applications
- Some Remarks on So-Called Heterogeneous Photocatalysis and on the Mechanical Application of the Langmuir-Hinshelwood Kinetic Model
