Molecular dynamics study of water in contact with the TiO2 rutile-110, 100, 101, 001 and anatase-101, 001 surface
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|Title:||Molecular dynamics study of water in contact with the TiO2 rutile-110, 100, 101, 001 and anatase-101, 001 surface||Authors:||Kavathekar, Ritwik S.
English, Niall J.
MacElroy, J. M. Don
|Permanent link:||http://hdl.handle.net/10197/3750||Date:||19-May-2011||Online since:||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.||Funding Details:||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||Keywords:||molecular dynamics; TiO2 surface; oxide-water interface; rutile||DOI:||10.1080/00268976.2011.582051||Other versions:||10.1080/00268976.2011.582051
|Language:||en||Status of Item:||Peer reviewed|
|Appears in Collections:||Solar Energy Conversion (SEC) Cluster Research Collection|
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