Water Dissociates at the Aqueous Interface with Reduced Anatase TiO2 (101)

Immad M. Nadeem, Jon P.W. Treacy, Sencer Selcuk, Xavier Torrelles, Hadeel Hussain, Axel Wilson, David C. Grinter, Gregory Cabailh, Oier Bikondoa, Christopher Nicklin, Annabella Selloni, Jörg Zegenhagen, Robert Lindsay, Geoff Thornton

Research output: Contribution to journalArticlepeer-review

44 Scopus citations


Elucidating the structure of the interface between natural (reduced) anatase TiO2 (101) and water is an essential step toward understanding the associated photoassisted water splitting mechanism. Here we present surface X-ray diffraction results for the room temperature interface with ultrathin and bulk water, which we explain by reference to density functional theory calculations. We find that both interfaces contain a 25:75 mixture of molecular H2O and terminal OH bound to titanium atoms along with bridging OH species in the contact layer. This is in complete contrast to the inert character of room temperature anatase TiO2 (101) in ultrahigh vacuum. A key difference between the ultrathin and bulk water interfaces is that in the latter water in the second layer is also ordered. These molecules are hydrogen bonded to the contact layer, modifying the bond angles.

Original languageEnglish (US)
Pages (from-to)3131-3136
Number of pages6
JournalJournal of Physical Chemistry Letters
Issue number11
StatePublished - Jun 7 2018

All Science Journal Classification (ASJC) codes

  • General Materials Science
  • Physical and Theoretical Chemistry


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