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First Principles Study on the Interaction Mechanisms of Water Molecules on TiO2 Nanotubes

School of Materials Science and Engineering, Harbin Institute of Technology at Weihai, 2 West Wenhua Road, Weihai 264209, China
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Academic Editor: Walid Daoud
Materials 2016, 9(12), 1018; https://doi.org/10.3390/ma9121018
Received: 30 October 2016 / Revised: 1 December 2016 / Accepted: 8 December 2016 / Published: 16 December 2016
(This article belongs to the Special Issue Enhancing the Photocatalytic Activity of TiO2 Photocatalysts)
The adsorption properties of water molecules on TiO2 nanotubes (TiO2NT) and the interaction mechanisms between water molecules are studied by first principles calculations. The adsorption preferences of water molecules in molecular or dissociated states on clean and H-terminated TiO2NT are evaluated. Adsorption of OH clusters on (0, 6) and (9, 0) TiO2 nanotubes are first studied. The smallest adsorption energies are −1.163 eV and −1.383 eV, respectively, by examining five different adsorption sites on each type of tube. Eight and six adsorption sites were considered for OH adsorbtion on the H terminated (0, 6) and (9, 0) nanotubes. Water molecules are reformed with the smallest adsorption energy of −4.796 eV on the former and of −5.013 eV on the latter nanotube, respectively. For the adsorption of a single water molecule on TiO2NT, the molecular state shows the strongest adsorption preference with an adsorption energy of −0.660 eV. The adsorption of multiple (two and three) water molecules on TiO2NT is also studied. The calculated results show that the interactions between water molecules greatly affect their adsorption properties. Competition occurs between the molecular and dissociated states. The electronic structures are calculated to clarify the interaction mechanisms between water molecules and TiO2NT. The bonding interactions between H from water and oxygen from TiO2NT may be the reason for the dissociation of water on TiO2NT. View Full-Text
Keywords: TiO2 nanotube; water adsorption; first principles TiO2 nanotube; water adsorption; first principles
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Dai, J.; Song, Y. First Principles Study on the Interaction Mechanisms of Water Molecules on TiO2 Nanotubes. Materials 2016, 9, 1018.

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