Modeling Kinetics of Water Adsorption on the Rutile TiO2 (110) Surface: Influence of Exchange-Correlation Functional
Journal article, 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

Royal Institute of Technology (KTH)

Mikael Leetmaa

Royal Institute of Technology (KTH)

Baochang Wang

Competence Centre for Catalysis (KCK)

Chalmers, Physics, Chemical Physics

Pjotrs A. Zguns

Uppsala University

Royal Institute of Technology (KTH)

Igor Pasti

University of Belgrade

Anders Sandell

Uppsala University

Natalia V. Skorodumova

Uppsala University

Royal Institute of Technology (KTH)

Physica Status Solidi (B): Basic Research

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

Vol. 255 3 1700344

Subject Categories

Physical Chemistry

Other Chemistry Topics

Theoretical Chemistry



More information

Latest update

5/4/2018 1