University of Oulu

O. Miroshnichenko, S. Posysaev and M. Alatalo, Phys. Chem. Chem. Phys., 2016, 18, 33068. DOI: 10.1039/C6CP05681D

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

Saved in:
Author: Miroshnichenko, Olga1,2; Posysaev, Sergei1,2; Alatalo, Matti1
Organizations: 1University of Oulu, Theoretical Physics Research Unit, PL 3000, FI-90014 Oulu, Finland
2Peter the Great St. Petersburg Polytechnic University, Department of Theoretical Mechanics, Polytechnicheskaya 29, 195251 St. Petersburg, Russian Federation
Format: article
Version: published version
Access: open
Online Access: PDF Full Text (PDF, 3 MB)
Persistent link:
Language: English
Published: Royal Society of Chemistry, 2016
Publish Date: 2017-07-03


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 ɳ²-O₂ type O–O moieties are formed due to the adsorption of 3 and 4SO₄ groups.

see all

Series: PCCP. Physical chemistry chemical physics
ISSN: 1463-9076
ISSN-E: 1463-9084
ISSN-L: 1463-9076
Volume: 18
Issue: 48
Pages: 33068 - 33076
DOI: 10.1039/c6cp05681d
Type of Publication: A1 Journal article – refereed
Field of Science: 116 Chemical sciences
114 Physical sciences
Dataset Reference: Supplementary files
Copyright information: This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material.