TiO2/WO3 nanocomposite with nanodisk morphology was prepared and successfully used as a photocatalyst. The nanocomposite was obtained via sonochemical and hydrothermal methods, using pomegranate juice as a capping agent. The products were characterized by FE-SEM imaging, BET, EDAX spectroscopy, X-ray diffraction, DRS, and FT-IR spectroscopy. TiO2/WO3 nanocomposite showed high sensitivity to absorb visible light in compared to TiO2. In an optimized condition, the yield of the aerobic photocatalytic oxidation of benzyl alcohol derivatives reached to 65% for the TiO2/WO3 nanocomposite, while the conversion percent of the derivatives was less than 8% and 50% on the TiO2 and WO3 nanoparticles, respectively. Experimental results were supported by density functional theory (DFT) calculations. The DFT results in several solvents of different dielectric constants, confirmed the strong dependence of light absorption and photocatalytic activity to adsorption energy of the substrates on the surface of the nanoparticles (Ead). In addition, the theoretical results showed an inverse correlation between the adsorption energy of benzyl alcohol and its conversion percent, accordance to the experimental trend.
