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The structure of water on rutile TiO2(110) for applications in solar hydrogen production: towards a predictive model using hybrid-exchange density functional theory

Published online by Cambridge University Press:  17 May 2013

M. Patel ,
G. Mallia  and
N. M. Harrison
M. Patel
Affiliation:
Thomas Young Centre, Department of Chemistry, Imperial College London, UK
G. Mallia
Affiliation:
Thomas Young Centre, Department of Chemistry, Imperial College London, UK
N. M. Harrison
Affiliation:
Thomas Young Centre, Department of Chemistry, Imperial College London, UK STFC Daresbury Laboratory, Daresbury, Warrington, UK
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Abstract

Periodic hybrid-exchange density functional theory (DFT) simulations are used to develop a predictive model of the structure of water on the rutile TiO2(110) surface (Θ ≤ 1 ML). A description of the adsorbed species is given: dissociated water molecules and either mixed or dissociative dimers. The behaviour of the adsorbates is rationalised by considering both direct intermolecular and surface-mediated interactions. Some of these results are then compared with those from water adsorption on the rutile SnO2(110) sur- face, isostructural to TiO2(110). Lastly, the electronic structure of the surface in contact with monolayer water (Θ = 1 ML) reveals the contributions of adsorbate states involved in the photocatalytic reaction that controls the water oxidation process.

Keywords

adsorptioncatalyticTi
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1542: Symposium G – Electrochemical Interfaces for Energy Storage and Conversion— Fundamental Insights from Experiments to Computations , 2013 , mrss13-1542-g10-03
Copyright
Copyright © Materials Research Society 2013 

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The calculated band gap of the clean SnO2(110) surface is 2.80 eV.Google Scholar
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