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Modeling Kinetics of Water Adsorption on the Rutile TiO2 (110) Surface: Influence of Exchange-Correlation Functional
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.ORCID iD: 0000-0001-6083-091X
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. Uppsala University, 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 180 K. 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-VCH Verlagsgesellschaft, 2018. Vol. 255, no 3, article id 1700344
Keyword [en]
density functional theory, kinetic Monte Carlo simulations, rutile, surfaces, TiO2, water
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Identifiers
URN: urn:nbn:se:kth:diva-224826DOI: 10.1002/pssb.201700344ISI: 000427260100018Scopus ID: 2-s2.0-85043568641OAI: oai:DiVA.org:kth-224826DiVA, id: diva2:1193571
Funder
Swedish Energy Agency, Project No. 35515-1Swedish Research Council
Note

QC 20180327

Available from: 2018-03-27 Created: 2018-03-27 Last updated: 2018-04-04Bibliographically approved

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Nilsson, Johan O.Leetmaa, MikaelSkorodumova, Natalia

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