Copper-doped TiO photocatalysts: application to drinking water by humic matter degradation.

The aim of this study was to determine the photocatalytic performance of copper-doped TiO (Cu-TiO) specimens on the degradation of dissolved organic matter (DOM) represented by a model humic acid (HA). TiO was synthesized by sol-gel method from an alkoxide precursor. Cu-doped TiO specimens containing 0.

The Role of Molecular Modeling in TiOâ‚‚ Photocatalysis.

Molecular Modeling methods play a very important role in TiOâ‚‚ photocatalysis. Recent advances in TiOâ‚‚ photocatalysis have produced a number of interesting surface phenomena, reaction products, and various novel visible light active photocatalysts with improved properties. Quantum mechanical calculations appear promising as a means of describing the mechanisms and the product distributions of the photocatalytic degradation reactions of organic pollutants in both gas and aqueous phases.

Influence of Se/N Codoping on the Structural, Optical, Electronic and Photocatalytic Properties of TiOâ‚‚.

Se and N ions were used as codopants to enhance the photocatalytic activity of TiOâ‚‚ under sunlight irradiation. The Se/N codoped photocatalysts were prepared through a simple wet-impregnation method followed by heat treatment using SeClâ‚„ and urea as the dopant sources. The prepared photocatalysts were well characterized by X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), UV-diffuse reflectance spectroscopy (UV-DRS), scanning electron microscopy (SEM) and Raman spectroscopy.

Modeling the photochemical transformation of nitrobenzene under conditions relevant to sunlit surface waters: Reaction pathways and formation of intermediates.

Nitrobenzene (NB) would undergo photodegradation in sunlit surface waters, mainly by direct photolysis and triplet-sensitized oxidation, with a secondary role of the *OH reaction. Its photochemical half-life time would range from a few days to a couple of months under fair-weather summertime irradiation, depending on water chemistry and depth. NB phototransformation gives phenol and the three nitrophenol isomers, in different yields depending on the considered pathway.

Photocatalytic oxidation of dinitronaphthalenes: theory and experiment.

A combination of photocatalytic oxidation experiments and quantum mechanical calculations was used in order to describe the mechanism and the nature of the photocatalytic oxidation reactions of dinitronaphthalane isomers and interprete their reactivities within the framework of the Density Functional Theory (DFT). The photocatalytic oxidation reactions of three dinitronaphthalene isomers, 1,3-dinitronaphthalene, 1,5-dinitronaphthalene and 1,8-dinitronaphthalene in the presence of TiO(2) Degussa P-25 grade were investigated experimentally. The reactions were carried out in a Solarbox photoreactor equipped with a Xenon lamp.

A model for prediction of product distributions for the reactions of phenol derivatives with hydroxyl radicals.

In this study, with the intention of estimating the photocatalytic or photodegradation rates and finding certain predictors to be used for the determination of the most probable reaction path and the primary intermediate, the reactions of (*)OH radicals with 11 phenol derivatives including benzene were modeled. For 43 possible reaction routes, calculations of the geometric parameters, the electronic and thermodynamic properties of the reactants, the product radicals and the transition state complexes were performed with the semiempirical PM3 and DFT/B3LYP/6-31G(*) methods. The solvation effects were computed using COSMO as the solvation model.

A study on the structures of the substituted (aminomethyl)lithium and (thiomethyl)lithium compounds.

The structures of substituted (aminomethyl)lithium and (thiomethyl)lithium compounds have been examined. Geometric parameters, charge densities, bond orders, dipole moments and heats of formation for all the members of the two series of monomers and dimers of the units LiCN(R)2 and LiCSR where R=H, CH3(Me), C6H5(Ph) have been calculated. The structures of the three complex compounds containing the same units; [[Li(CH2SMe)(THF)]X], [Li2(CH2SPh)2(THF)4] and [Li2(CH2NPh2)2(THF)3] have also been modeled.