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Structure and dynamics of liquid water on rutile TiO2(110) Li-Min Liu, Changjun Zhang, Geoff Thornton, and Angelos Michaelides
 

Summary: Structure and dynamics of liquid water on rutile TiO2(110)
Li-Min Liu, Changjun Zhang, Geoff Thornton, and Angelos Michaelides
London Centre for Nanotechnology and Department of Chemistry, University College London, London WC1E 6BT, United Kingdom
Received 28 September 2010; published 21 October 2010
Water on TiO2 110 is the most widely studied water-oxide interface, yet questions about water dissociation
and hydrogen bonding are controversial. Here we report density-functional theory simulations which show that
water does not dissociate at the coverages examined. The aqueous film is layered, with slow moving molecules
in the contact layer and fast moving molecules in a second layer, revealing strongly inhomogeneous dynamics
of the interfacial water. Hydrogen bonding between the first and second layers is observed as is the exchange
of water molecules. These results help to resolve a number of controversies pertaining to the molecular scale
behavior of water on TiO2 and provide insight in to the structure and dynamics of water-solid interfaces by,
e.g., demonstrating that water dynamics can vary on the Angström length scale and that the presence of second
layer water molecules can cause those in the first layer to reorient.
DOI: 10.1103/PhysRevB.82.161415 PACS number s : 68.43.Bc, 68.47.Gh, 82.30.Rs, 82.65. r
Under ambient conditions most solid surfaces are covered
by a thin film of water. Of all the many water-solid inter-
faces, there are few if any of more contemporary scientific
and technological importance than those between water and
titanium dioxide TiO2 . Water-TiO2 interfaces are relevant
to photocatalysis, gas sensors, and biocompatible devices not

  

Source: Alavi, Ali - Department of Chemistry, University of Cambridge

 

Collections: Chemistry