Modeling Kinetics of Water Adsorption on the Rutile TiO2 (110) Surface: Influence of Exchange-Correlation Functional
Artikel i vetenskaplig tidskrift, 2018

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.


kinetic Monte Carlo simulations



density functional theory



Johan O. Nilsson

Kungliga Tekniska Högskolan (KTH)

Mikael Leetmaa

Kungliga Tekniska Högskolan (KTH)

Baochang Wang

Kompetenscentrum katalys

Chalmers, Fysik, Kemisk fysik

Pjotrs A. Zguns

Uppsala universitet

Kungliga Tekniska Högskolan (KTH)

Igor Pasti

Univerzitet u Beogradu

Anders Sandell

Uppsala universitet

Natalia V. Skorodumova

Uppsala universitet

Kungliga Tekniska Högskolan (KTH)

Physica Status Solidi (B): Basic Research

0370-1972 (ISSN) 1521-3951 (eISSN)

Vol. 255 3 1700344


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