Molecular interactions insights underlying temperature-dependent structure of water molecules on TiO2 nanostructured film: A computational study using reactive and non-reactive force fields

A Bahramian, FLUID PHASE EQUILIBRIA, 438, 53-66 (2017).

DOI: 10.1016/j.fluid.2017.02.007

Understanding the interaction of water molecules with TiO2 surface is vitally important in practical purposes. Hence, this study is focused on studying the temperature-dependent effect of water on the 5 nm-thick TiO2 film by molecular dynamics (MD) approach. A non-reactive force field proposed by Matsui Akaogi is applied to simulate the bulk and surface properties of TiO2 anatase, while a developed ReaxFF reactive force field is used to predict the molecular and dissociative adsorption configurations of water molecules on the anatase (001) and (101) surfaces. The density profiles of the mentioned system provided molecular insights into the multilayer-adsorbed water on the TiO2 surfaces at different temperatures, T. The structural properties of water, TiO2 (anatase) and their interface were studied through the radial distribution functions of the related atomic pairs over the range 273 <= T <= 373 K. At T <= 313 K, strong hydrogen bonds (HBs) are found in the near-surface water molecUles because of the strong liquid surface integrations. At T >= 353 K, strong HBs are formed in the neat-surface water molecules, while weak HBs are created on the upper layers of water because of liquid-gas interface. The reactive MD simulations showed dissociative adsorption of water molecules on the (101) surface are higher than that on the (001). This property is in good agreement with the literature data. (C) 2017 Elsevier B.V. All rights reserved.

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