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Modeling Kinetics of Water Adsorption on the Rutile TiO2 (110) Surface: Influence of Exchange-Correlation Functional
KTH Royal Inst Technol, Dept Mat Sci & Engn, Brinellvagen 23, S-10044 Stockholm, Sweden..
KTH Royal Inst Technol, Dept Mat Sci & Engn, Brinellvagen 23, S-10044 Stockholm, Sweden..
Chalmers Univ Technol, Dept Phys, S-41296 Gothenburg, Sweden.;Chalmers Univ Technol, Competence Ctr Catalysis, S-41296 Gothenburg, Sweden..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. KTH Royal Inst Technol, Dept Mat Sci & Engn, Brinellvagen 23, S-10044 Stockholm, Sweden.
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2018 (English)In: Physica status solidi. B, Basic research, ISSN 0370-1972, E-ISSN 1521-3951, Vol. 255, no 3, article id 1700344Article in journal (Refereed) Published
Abstract [en]

The accuracy of the theoretical description of materials properties in the framework of density functional theory (DFT) inherently depends on the exchange-correlation (XC) functional used in the calculations. Here we investigate the influence of the choice of a XC functional (PBE, RPBE, PW91, and PBE0) on the kinetics of the adsorption, diffusion and dissociation of water on the rutile TiO2(110) surface using a combined Kinetic Monte Carlo (KMC) - DFT approach, where the KMC simulations are based on the barriers for the aforementioned processes calculated with DFT. We also test how the adsorption energy of intact and dissociated water molecules changes when dispersion interactions are included into the calculations. We consider the beginning of the water layer formation varying coverage up to 0.2 monolayer (ML) at temperatures up to 180K. We demonstrate that the dynamics of the simulated water-titania system is extremely sensitive to the choice of the XC functional.

Place, publisher, year, edition, pages
WILEY-V C H VERLAG GMBH , 2018. Vol. 255, no 3, article id 1700344
Keyword [en]
density functional theory, kinetic Monte Carlo simulations, rutile, surfaces, TiO2, water
National Category
Theoretical Chemistry Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-350888DOI: 10.1002/pssb.201700344ISI: 000427260100018OAI: oai:DiVA.org:uu-350888DiVA, id: diva2:1209020
Funder
Swedish Research Council, 2014-5993]Swedish Energy Agency, 35515-1
Available from: 2018-05-21 Created: 2018-05-21 Last updated: 2018-05-21Bibliographically approved

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Zguns, Pjotrs A.Sandell, AndersSkorodumova, Natalia V.

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