In the current years, the use of nanomaterials has attracted an increased attention of the scientific community as effective means to abate environmental pollution. However, many questions remain un-answered and many challenges are not overcome yet particularly regarding nanomaterials (e.g., TiO2) transformations in the presence of environmental stressors. Therefore it is important to predict a priori the chemical interactions of relevant nanomaterials with environmental vectors; and to predict a priori the photo-degradation reactions in the presence of TiO2 and resultant breakdown products. Adsorption/degradation research usually involves periodic density functional theory (DFT) calculations, using plane-wave/pseudopotential codes. DFT provides a detailed description of the electronic structure of the relevant �nanosystem� and helps to understand the character of the states involved in the charge-transfer process. Moreover, evaluation and accurate estimation of free radicals formed during the photocatalytic process is vital for the overall remediation process efficiency.

Formation of free radicals and DFT computational study of TiO<sub>2</sub> photocatalytic activity towards degradation of organic contaminants in water

243rd National Meeting (2012)

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Formation of free radicals and DFT computational study of TiO2 photocatalytic activity towards degradation of organic contaminants in water

Formation of free radicals and DFT computational study of TiO₂ photocatalytic activity towards degradation of organic contaminants in water