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Crystals 2016, 6(1), 1;

Diffusivity and Mobility of Adsorbed Water Layers at TiO2 Rutile and Anatase Interfaces

School of Chemical and Bioprocess Engineering, University College Dublin, Belfield, Dublin 4, Ireland
Academic Editors: Sławomir Grabowski and Helmut Cölfen
Received: 26 October 2015 / Revised: 18 November 2015 / Accepted: 17 December 2015 / Published: 22 December 2015
(This article belongs to the Special Issue Analysis of Hydrogen Bonds in Crystals)
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Molecular-dynamics simulations have been carried out to study diffusion of water molecules adsorbed to anatase-(101) and rutile-(110) interfaces at room temperature (300 K). The mean squared displacement (MSD) of the adsorbed water layers were determined to estimate self-diffusivity therein, and the mobility of these various layers was gauged in terms of the “swopping” of water molecules between them. Diffusivity was substantially higher within the adsorbed monolayer at the anatase-(101) surface, whilst the anatase-(101) surface’s more open access facilitates easier contact of adsorbed water molecules with those beyond the first layer, increasing the level of dynamical inter-layer exchange and mobility of the various layers. It is hypothesised that enhanced ease of access of water to the anatase-(101) surface helps to rationalise experimental observations of its comparatively greater photo-activity. View Full-Text
Keywords: molecular dynamics; titania; water; diffusivity molecular dynamics; titania; water; diffusivity

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English, N.J. Diffusivity and Mobility of Adsorbed Water Layers at TiO2 Rutile and Anatase Interfaces. Crystals 2016, 6, 1.

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