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Modeling Kinetics o...
Modeling Kinetics of Water Adsorption on the Rutile TiO2 (110) Surface: Influence of Exchange-Correlation Functional
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- Nilsson, Johan O. (författare)
- KTH,Materialvetenskap,KTH Royal Inst Technol, Dept Mat Sci & Engn, Brinellvagen 23, S-10044 Stockholm, Sweden.
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- Leetmaa, Mikael (författare)
- KTH,Materialvetenskap,KTH Royal Inst Technol, Dept Mat Sci & Engn, Brinellvagen 23, S-10044 Stockholm, Sweden.
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- Wang, Baochang, 1986 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology,Chalmers Univ Technol, Dept Phys, S-41296 Gothenburg, Sweden.;Chalmers Univ Technol, Competence Ctr Catalysis, S-41296 Gothenburg, Sweden.
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- Zguns, Pjotrs (författare)
- Uppsala universitet,KTH,Materialvetenskap,Uppsala University, Sweden,Materialteori,KTH Royal Inst Technol, Dept Mat Sci & Engn, Brinellvagen 23, S-10044 Stockholm, Sweden
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- Pasti, Igor (författare)
- Univerzitet u Beogradu,University of Belgrade,Univ Belgrade, Fac Phys Chem, Studentski Trg 12-16, Belgrade 11158, Serbia.
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- Sandell, Anders (författare)
- Uppsala universitet,Molekyl- och kondenserade materiens fysik
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- Skorodumova, Natalia (författare)
- Uppsala universitet,KTH,Materialvetenskap,Uppsala University, Sweden,Materialteori,KTH Royal Inst Technol, Dept Mat Sci & Engn, Brinellvagen 23, S-10044 Stockholm, Sweden
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(creator_code:org_t)
- 2017-11-08
- 2018
- Engelska.
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Ingår i: Physica Status Solidi (B): Basic Research. - : Wiley. - 1521-3951 .- 0370-1972. ; 255:3
- Relaterad länk:
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https://doi.org/10.1...
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https://urn.kb.se/re...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
- NATURVETENSKAP -- Kemi -- Annan kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Other Chemistry Topics (hsv//eng)
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
- NATURVETENSKAP -- Fysik -- Annan fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Other Physics Topics (hsv//eng)
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Nyckelord
- TiO2
- kinetic Monte Carlo simulations
- rutile
- surfaces
- density functional theory
- water
Publikations- och innehållstyp
- art (ämneskategori)
- ref (ämneskategori)
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