Skip to Main content Skip to Navigation
Journal articles

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

Abstract : 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.
Complete list of metadata

Cited literature [43 references]  Display  Hide  Download
Contributor : Gregory Cabailh <>
Submitted on : Friday, October 23, 2020 - 2:16:44 PM
Last modification on : Saturday, December 26, 2020 - 1:46:07 PM
Long-term archiving on: : Sunday, January 24, 2021 - 6:48:41 PM


Publisher files allowed on an open archive



Immad Nadeem, Jon Treacy, Sencer Selcuk, Xavier Torrelles, Hadeel Hussain, et al.. Water Dissociates at the Aqueous Interface with Reduced Anatase TiO2 (101). Journal of Physical Chemistry Letters, American Chemical Society, 2018, 9 (11), pp.3131-3136. ⟨10.1021/acs.jpclett.8b01182⟩. ⟨hal-01812721⟩



Record views


Files downloads