Molecular dynamics study of water in contact with TiO2 rutile-110, 100, 101, 001 and anatase-101, 001 surfaceReport as inadecuate




Molecular dynamics study of water in contact with TiO2 rutile-110, 100, 101, 001 and anatase-101, 001 surface - Download this document for free, or read online. Document in PDF available to download.

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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.

Keywords : Physical Sciences





Author: Ritwik Kavathekar - Pratibha Dev - Niall J English - Don Macelroy -

Source: https://hal.archives-ouvertes.fr/



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