Modification of the Optical and Electronic Properties of TiO2 By N Anion-Doping for Augmentation of the Visible Light Assisted Photocatalytic Performance
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In this work, a nitrogen-doped anatase TiO2 nanocrystal is prepared by a modified sol-gel preparation method using the nonionic surfactant (polyoxyethylene sorbitan monooleate) as a structural controller and a soft template. The as-prepared samples are characterized by X-ray diffraction, Raman spectroscopy, UVVis diffuse reflectance spectroscopy, and X-ray photoelectron spectroscopy techniques. Then the photocatalytic activity of these samples is assessed by the photocatalytic oxidation of phenol under visible light irradiation. The phenol concentration is measured using a UV-Vis spectrometer. Experimental results show that N-doping leads to an excellent visible light photocatalytic activity of the TiO2 nanocatalyst. Furthermore, the formation energy and electronic structure of pure and N-doped anatase TiO2 are described by density functional theory (DFT) calculations. It is found that N-doping narrowed the band gap of bare TiO2, which leads to an excellent visible light photocatalytic activity of N–TiO2 nanocatalysts. Therefore, the prepared N–TiO2 photocatalyst is expected to find the use in organic pollutant degradation under solar light illumination.
Keywordstitania photocatalysis nitrogen doping DFT simulation
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