Molecular dynamics study of water in contact with TiO2 rutile-110, 100, 101, 001 and anatase-101, 001 surface
Date:
2011-05-19
Recommended citation:
Kavathekar, Ritwik S., Dev, Pratibha, English, Niall J., MacElroy, J. M. Don
: Molecular dynamics study of water in contact with TiO2 rutile-110, 100, 101, 001 and anatase-101, 001 surface. Molecular Physics: An International Journal at the Interface Between Chemistry and Physics, 109 (13) 2011-05-19, pp.1649-1656.
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.
Funding Details:
Science Foundation Ireland; Irish Research Council for Science, Engineering and Technology; Other funder
Funding Details:
Irish Centre for High End Computing
Type of material:
Journal Article
Publisher:
Taylor and Francis
Copyright (published version):
2011 Taylor & Francis
Rights statement:
This is an electronic version of an article published in Kavathekar, Ritwik S. , Dev, Pratibha , English, Niall J. and MacElroy, J. M. D.(2011) 'Molecular dynamics study of water in contact with the TiO2 rutile-110, 100, 101, 001 and anatase-101, 001 surface', Molecular Physics,, First published on: 19 May 2011 (iFirst), available online at http://dx.doi.org/10.1080/00268976.2011.582051
ISSN:
1362-3028 (electronic); 0026-8976 (paper)
Status of item:
Peer reviewed
Language:
en
Availability:
Full text available
Available:
2011-06-02T15:54:45Z
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