Photocatalytic degradation of diuron: experimental analyses and simulation of HO degrees radical attacks by density functional theory calculations

The photocatalytic oxidation of diuron has been performed in presence of TiO(2) suspensions. To better understand the mechanistic details of the hydroxyl radical attack on diuron, computational methods were carried out. The combination of experimental and computational methods has been employed to e...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2009-06, Vol.113 (22), p.6365-6374
Hauptverfasser:	Carrier, Marion, Guillard, Chantal, Besson, Michèle, Bordes, Claire, Chermette, Henry
Format:	Artikel
Sprache:	eng
Schlagworte:	Carbon - chemistry Carboxylic Acids - chemistry Catalysis Chemical Sciences Chromatography, Liquid Diuron - chemistry Hydroxyl Radical - chemistry Mass Spectrometry Minerals - chemistry Models, Molecular Molecular Conformation Photochemical Processes Quantum Theory Superoxides - chemistry Thermodynamics
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