2017-Sustainable Industrial Processing Summit
SIPS 2017 Volume 5. Marquis Intl. Symp. / New and Advanced Materials and Technologies

Editors:Kongoli F, Marquis F, Chikhradze N
Publisher:Flogen Star OUTREACH
Publication Year:2017
Pages:590 pages
ISSN:2291-1227 (Metals and Materials Processing in a Clean Environment Series)
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    Adsorption of SO2 on the TiO2 Rutile (110) Surface From First Principles

    Thorsten Kluener1; Thomas Teusch2;
    1UNIVERSITY OF OLDENBURG, Oldenburg, Germany (Deutschland); 2, , ;
    Type of Paper: Keynote
    Id Paper: 205
    Topic: 43


    The sulfur dioxide (SO2) adsorption on the perfect TiO2 (110) rutile surface has been investigated by performing density functional theory (DFT) calculations with the PBE0 functional with periodic boundary conditions. We determine four stable adsorption geometries indicating different SOx-like species (SO2, SO3 and SO4), which are in agreement with various experimental examinations.


    Energy; Hydrogen production;


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    Kluener T, Teusch T. (2017). Adsorption of SO2 on the TiO2 Rutile (110) Surface From First Principles. In Kongoli F, Marquis F, Chikhradze N (Eds.), Sustainable Industrial Processing Summit SIPS 2017 Volume 5. Marquis Intl. Symp. / New and Advanced Materials and Technologies (pp. 189-195). Montreal, Canada: FLOGEN Star Outreach