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Updated: Jul 25, 2026
Synthesis and Reaction Chemistry of Nanosize Monosodium Titanate
Published on: February 23, 2016
A DFT study of the effect of SO4 groups on the properties of TiO2 nanoparticles
Olga Miroshnichenko1, Sergei Posysaev1, Matti Alatalo2
1University of Oulu, Theoretical Physics Research Unit, PL 3000, FI-90014 Oulu, Finland. olga.miroshnichenko@oulu.fi and Peter the Great St. Petersburg Polytechnic University, Department of Theoretical Mechanics, Polytechnicheskaya 29, 195251 St. Petersburg, Russian Federation.
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.
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