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Molecular dynamics study of water in contact with the TiO2 rutile-110, 100, 101, 001 and anatase-101, 001 surface
Date Issued
2011-05-19
Date Available
2012-08-17T15:36:53Z
Abstract
We have carried out classical molecular dynamics of various surfaces of TiO2 with its interface with water. We report the geometrical features of the first and second monolayers of water using a Matsui Akaogi (MA) force field for the TiO2 surface and a flexible single point charge model for the water molecules. We show that the MA
force field can be applied to surfaces other than rutile (110). It was found that water OH bond lengths, H–O–H bond angles and dipole moments do not vary due to the nature of the surface. However, their orientation within
the first and second monolayers suggest that planar rutile (001) and anatase (001) surfaces may play an important role in not hindering removal of the products formed on these surfaces. Also, we discuss the effect of surface termination in order to explain the layering of water molecules throughout the simulation box.
Sponsorship
Science Foundation Ireland
Irish Research Council for Science, Engineering and Technology
Type of Material
Journal Article
Publisher
Taylor and Francis
Journal
Molecular Physics
Volume
109
Issue
13
Start Page
1649
End Page
1656
Copyright (Published Version)
2011 Taylor & Francis
Language
English
Status of Item
Peer reviewed
This item is made available under a Creative Commons License
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