Molecular Ordering at the Interface between Liquid Water and Rutile TiO2(110)

Giulia Serrano, Beatrice Bonanni, Marco Di Giovannantonio, Tomasz Kosmala, Michael Schmid, Ulrike Diebold, Aldo Di Carlo, Jun Cheng, Joost Vandevondele, Klaus Wandelt, Claudio Goletti*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

63 Citations (Scopus)


The pivotal importance of TiO2 as a technological material involves most applications in an aqueous environment, but the single-crystal TiO2/bulk-water interfaces are almost completely unexplored, since up to date solid/liquid interfaces are more difficult to access than surfaces in ultrahigh vacuum (UHV). Only a few techniques (as scanning probe microscopy) offer the opportunity to explore these systems under realistic conditions. The rutile TiO2(110) surface immersed in high-purity water is studied by in situ scanning tunneling microscopy. The large-scale surface morphology as obtained after preparation under UHV conditions remains unchanged upon prolonged exposure to bulk water. Moreover, in contrast to UHV, atomically resolved images show a twofold periodicity along the [001] direction, indicative of an ordered structure resulting from the hydration layer. This is consistent with density-functional theory based molecular dynamics simulations where neighboring interfacial molecules of the first water layer in contact with the bulk liquid form dimers. By contrast, this dimerization is not observed for a single adsorbed water monolayer, i.e., in the absence of bulk water.

Original languageEnglish
Article number1500246
JournalAdvanced Materials Interfaces
Issue number17
Early online date1 Sept 2015
Publication statusPublished - 23 Nov 2015

Bibliographical note

Funded by
European Union FP7. Grant Number: 277910


  • DFT-MD simulations
  • scanning probe techniques
  • solid-liquid interfaces
  • TiO
  • water adsorption


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