Fe and C doped TiO2 with different aggregate architecture: Synthesis, optical, spectral and photocatalytic properties, first-principle calculation

Iron and carbon doped nanostructured titanium dioxide with different morphology of aggregates was synthesized using the developed precursor technique. Glycolate of the general composition Ti1-xFex(OCH2CH2O)(2-x/2) (0 <= x <= 0.1) was used as a precursor. The synthesized samples of the compositions Ti1-xFexO2, Ti1-xFexO(2-x/2)-yCy and Ti1-xFexO(2-x/2)-yCy:nC were characterized by X-ray diffraction, scanning electron microscopy, ultraviolet and visible absorption spectroscopy, as well as by vibration and X-ray photoelectron spectroscopy methods. In addition, they were tested as photocatalysts in the hydroquinone oxidation reaction under ultraviolet and visible irradiation. It is established that the insertion of iron into the structure of carbon-doped anatase (TiO2-yCy) suppresses its photocatalytic activity in the visible range of the spectrum, but leads to no change under ultraviolet irradiation. Globular samples of Ti1-xFexO(2-x/2)-yCy containing no more than 2.5 at% Fe show the maximum photocatalytic activity. To clarify the reasons for the observed complex dependence of photocatalytic activity on the concentration of the dopant first-principles, calculations of the electronic band structure and optical absorption of anatase doped with iron and carbon are performed and discussed.