Modeling Kinetics of Water Adsorption on the Rutile TiO2 (110) Surface: Influence of Exchange‐Correlation Functional

Modeling Kinetics of Water Adsorption on the Rutile TiO2 (110) Surface: Influence of... IntroductionTitanium dioxide, TiO2, has a wide range of technological applications within for example the fields of photovoltaics, (photo‐)catalysis, and gas sensing. In such applications chemical agents react with stable surfaces of TiO2, e.g., the rutile (110) and anatase (101) polymorphs. In particular, the interactions involving water molecules and the surfaces of TiO2 have received overwhelming attention, in both experimental and theoretical studies alike.It is well established that on the TiO2(110) surface, water dissociates at defect sites where bridging oxygen atoms are missing. Dissociation on stoichiometric TiO2(110) has been a much more controversial topic. However, the most recent experimental and theoretical efforts are consistent in that the first water layer on a defect‐free surface is partially dissociated. On the basis of XPS in conjunction with density functional theory (DFT) calculations and Monte Carlo simulations to study the wetting of TiO2(110), it was possible to derive a mechanism for the OH and H2O speciation, which is found to vary with coverage. According to this model, the experimentally observed continuous shift of the H2O–OH balance toward molecular water at increasing coverage can be rationalized in terms of initial formation of stable hydroxyl pairs, a repulsive interaction between these pairs and attractive interaction http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Physica Status Solidi (B) Basic Solid State Physics Wiley

Modeling Kinetics of Water Adsorption on the Rutile TiO2 (110) Surface: Influence of Exchange‐Correlation Functional

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Publisher
Wiley Subscription Services, Inc., A Wiley Company
Copyright
© 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
ISSN
0370-1972
eISSN
1521-3951
D.O.I.
10.1002/pssb.201700344
Publisher site
See Article on Publisher Site

Abstract

IntroductionTitanium dioxide, TiO2, has a wide range of technological applications within for example the fields of photovoltaics, (photo‐)catalysis, and gas sensing. In such applications chemical agents react with stable surfaces of TiO2, e.g., the rutile (110) and anatase (101) polymorphs. In particular, the interactions involving water molecules and the surfaces of TiO2 have received overwhelming attention, in both experimental and theoretical studies alike.It is well established that on the TiO2(110) surface, water dissociates at defect sites where bridging oxygen atoms are missing. Dissociation on stoichiometric TiO2(110) has been a much more controversial topic. However, the most recent experimental and theoretical efforts are consistent in that the first water layer on a defect‐free surface is partially dissociated. On the basis of XPS in conjunction with density functional theory (DFT) calculations and Monte Carlo simulations to study the wetting of TiO2(110), it was possible to derive a mechanism for the OH and H2O speciation, which is found to vary with coverage. According to this model, the experimentally observed continuous shift of the H2O–OH balance toward molecular water at increasing coverage can be rationalized in terms of initial formation of stable hydroxyl pairs, a repulsive interaction between these pairs and attractive interaction

Journal

Physica Status Solidi (B) Basic Solid State PhysicsWiley

Published: Jan 1, 2018

Keywords: ; ; ; ; ;

References

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