title: A DFT study of the effect of SO4groups on the properties of TiO2nanoparticles.
abstract: We present a study of the optical, electronic, and structural properties of TiO2anatase-structured nanoparticles upon adsorption of SO4groups, 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 SO4groups alter both the geometric and electronic structure of TiO2nanoparticles and change the photoabsorption characteristics. In particular, we find that η2-O2type O-O moieties are formed due to the adsorption of 3 and 4SO4groups.
authors.affiliation: University 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.
authors.forename: Olga
authors.identifier: http://orcid.org/0000-0001-6178-2331
authors.initials: O
authors.lastname: Miroshnichenko
authors.affiliation: University 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.
authors.forename: Sergei
authors.initials: S
authors.lastname: Posysaev
authors.affiliation: University of Oulu, Theoretical Physics Research Unit, PL 3000, FI-90014 Oulu, Finland. olga.miroshnichenko@oulu.fi.
authors.forename: Matti
authors.initials: M
authors.lastname: Alatalo