Spectroscopic analyses of the photocatalytic behavior of nano titanium dioxide

• Anatase nano TiO2 was synthesized with hydrolysis method.
• Molecular modeling was utilized to understand the effect of TiO2 upon methylene blue.
• Maximum degradation efficiency (94.4%) after 120 min of UV irradiation.

Nano titanium dioxide TiO2 was synthesized using hydrolysis method then subjected to several characterizations. XRD revealed that the as-prepared sample is pure anatase phase and after calcinations at 500 °C for 3 h the crystallinity has increased. The crystallite size calculated by Debye–Scherrer’s formula is 8 nm. The HRTEM image shows an average size of about 9 nm, which is close to the XRD calculation from Scherrer’s formula. PM3 semiempirical quantum mechanical calculations were conducted to present the electronic as well as thermal properties for TiO2. FTIR spectra between 800 and 400 cm−1 are the verification for the lattice vibrations of anatase TiO2. The photo catalytic degradation of methylene blue (MB) was tested by the prepared nano TiO2. Results indicate that, the maximum degradation efficiency reached 94.4% after 120 min of UV irradiation. This increase in the degradation efficiency of TiO2 could be attributed to the reduction in particle size that enhanced the crystallinity as a result of heat treatment.

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