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  5. Molecular dynamics study of water in contact with TiO2 rutile-110, 100, 101, 001 and anatase-101, 001 surface
 
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Molecular dynamics study of water in contact with TiO2 rutile-110, 100, 101, 001 and anatase-101, 001 surface

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Author(s)
Kavathekar, Ritwik S. 
Dev, Pratibha 
English, Niall J. 
MacElroy, J. M. Don 
Uri
http://hdl.handle.net/10197/2961
Date Issued
19 May 2011
Date Available
02T15:54:45Z June 2011
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
Other funder
Other Sponsorship
Irish Centre for High End Computing
Type of Material
Journal Article
Publisher
Taylor and Francis
Journal
Molecular Physics: An International Journal at the Interface Between Chemistry and Physics
Volume
109
Issue
13
Start Page
1649
End Page
1656
Copyright (Published Version)
2011 Taylor & Francis
Keywords
  • Molecular dynamics

  • TiO2 surface

  • Oxide-water interface...

  • Rutile

  • Anatase

Subject – LCSH
Molecular dynamics
Titanium dioxide
Rutile
Oxides--Surfaces
DOI
10.1080/00268976.2011.582051
Web versions
http://dx.doi.org/10.1080/00268976.2011.582051
Language
English
Status of Item
Peer reviewed
ISSN
1362-3028 (electronic)
0026-8976 (paper)
This item is made available under a Creative Commons License
https://creativecommons.org/licenses/by-nc-sa/1.0/
Owning collection
Solar Energy Conversion (SEC) Cluster Research Collection
Scopus© citations
78
Acquisition Date
Mar 22, 2023
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