A Communal Experimental and DFT Study on Structural and Photocatalytic Properties of Nitrogen-Doped TiO2

Photocatalytic degradation of organic chemicals such as dyes over semiconductor nanostructures is one of the most effective processes for eliminating them from wastewater. In this study, X-ray diffraction (XRD), scanning electron microscopy (SEM), and photoluminescence were used to examine the physicochemical properties of nitrogen-doped TiO2(N/TiO2) photocatalysts. According to the XRD results, the nanoparticles have similar crystal structures as pristine TiO2. The photocatalytic properties of N/TiO2 nanocatalysts at various catalyst concentrations were used to investigate the dye Blue 5’s visible light degradation. DRS results show that the absorption band of the doped photocatalyst is shifted toward the visible region, and its bandgap is smaller than that of undoped TiO2. According to DFT calculations, N-doping causes TiO2’s band gap value to decrease because the band gap’s center is closer to the valence band. For pure and N/TiO2 nanostructures, there is a good agreement between DFT and experimental values of the pristine and N-doped TiO2 band gap.