A DFT study of the effect of SO4 groups on the properties of TiO2 nanoparticles

Abstract

We present a study of the optical, electronic, and structural properties of TiO₂ anatase-structured nanoparticles upon adsorption of SO₄ groups, which are always present on the surface of the particles during the sulfate manufacturing method. Structural and electronic properties were studied using the density functional theory method (DFT), and optical properties were obtained by time-dependent DFT. It was found that SO₄ groups alter both the geometric and electronic structure of TiO₂ nanoparticles and change the photoabsorption characteristics. In particular, we find that η²-O₂ type O–O moieties are formed due to the adsorption of 3 and 4SO₄ groups.