Molecular dynamics study of water in contact with the TiO2rutile-110, 100, 101, 001 and anatase-101, 001 surface

Autor:	Pratibha Dev, J. M. D. MacElroy, Niall J. English, Ritwik S. Kavathekar
Rok vydání:	2011
Předmět:	Anatase Chemistry Biophysics Molecular dynamics Oxides--Surfaces Condensed Matter Physics Oxide-water interface TiO2 surface Bond length Rutile Dipole Molecular geometry Chemical physics Computational chemistry Monolayer Titanium dioxide Molecule Physical and Theoretical Chemistry Molecular Biology
Zdroj:	Molecular Physics. 109:1649-1656
ISSN:	1362-3028 0026-8976
DOI:	10.1080/00268976.2011.582051
Popis:	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. Science Foundation Ireland Irish Research Council for Science, Engineering and Technology Other funder Irish Centre for High End Computing 12M embargo: release in May 2012 - AV 24/05/2011 Duplicate item withdrawn - OR 17/08/2012
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e64880d4e3c96b5bae29d41a111349b9 https://doi.org/10.1080/00268976.2011.582051 Zobrazit plný text záznamu