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A DFT study of the effect of SO₄ groups on the properties of TiO₂ nanoparticles |
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| 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: | http://urn.fi/urn:nbn:fi-fe201707037608 |
| Language: | English |
| Published: |
Royal Society of Chemistry,
2016
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| Publish Date: | 2017-07-03 |
| Description: |
AbstractWe 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
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| Series: |
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 |
| OADOI: | https://oadoi.org/10.1039/c6cp05681d |
| Type of Publication: |
A1 Journal article – refereed |
| Field of Science: |
116 Chemical sciences 114 Physical sciences |
| Subjects: | |
| Dataset Reference: |
Supplementary files |
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http://www.rsc.org/suppdata/c6/cp/c6cp05681d/c6cp05681d1.pdf |
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| 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. |
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https://creativecommons.org/licenses/by/3.0/ |