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TiO2‑Based Gas Sensor: A Possible Application to SO2
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy. (Condensed Matter Theory Group)
Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy. (Condensed Matter Theory Group)
Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
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2013 (English)In: ACS Applied Materials and Interfaces, ISSN 1944-8244, E-ISSN 1944-8252, Vol. 5, no 17, 8516-8522 p.Article in journal (Refereed) Published
Abstract [en]

Fixation of SO2 molecules on anatase TiO2 surfaceswith defects have been investigated by first-principles densityfunctional theory (DFT) calculations and in situ Fourier transforminfrared (FTIR) surface spectroscopy on porous TiO2 films. Intrinsicoxygen-vacancy defects, which are formed on TiO2(001) andTiO2(101) surfaces by ultraviolet (UV) light irradiation and atelevated temperatures, are found to be most effective in anchoringthe SO2 gas molecules to the TiO2 surfaces. Both TiO2(101) andTiO2(001) surfaces with oxygen vacancies are found to exhibit higherSO2 adsorption energies in the DFT calculations. The adsorptionmechanism of SO2 is explained on the basis of electronic structure,charge transfer between the molecule and the surface, and the oxidation state of the adsorbed molecule. The theoretical findingsare corroborated by FTIR experiments. Moreover, the (001) surface with oxygen vacancies is found to bind SO2 gas moleculesmore strongly, as compared to the (101) surface. Higher concentration of oxygen vacancies on the TiO2 surfaces is found tosignificantly increase the adsorption energy. The results shed new insight into the sensing properties of TiO2-based gas sensors

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2013. Vol. 5, no 17, 8516-8522 p.
Keyword [en]
SO2 fixation, anatase TiO2 surfaces, gas sensors
National Category
Natural Sciences Engineering and Technology
Research subject
Physics with spec. in Atomic, Molecular and Condensed Matter Physics; Engineering Science with specialization in Solid State Physics
Identifiers
URN: urn:nbn:se:uu:diva-212075DOI: 10.1021/am4018835ISI: 000330017100036PubMedID: 23915321OAI: oai:DiVA.org:uu-212075DiVA: diva2:676028
Funder
EU, FP7, Seventh Framework ProgrammeSwedish Research CouncilThe Wenner-Gren FoundationSwedish Research Council FormasSwedish Energy Agency
Available from: 2013-12-05 Created: 2013-12-05 Last updated: 2017-12-06Bibliographically approved

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Nisar, JawatTopalian, ZarehÖsterlund, LarsAhuja, Rajeev

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