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Instruments / Technical Area	Publication Details	Published	Actions
I07-Surface & interface diffraction	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 , Chris Nicklin , Annabella Selloni , Jorg Zegenhagen , Robert Lindsay , Geoff Thornton The Journal Of Physical Chemistry Letters DOI: 10.1021/acs.jpclett.8b01182 Diamond Proposal Number(s): [8634, 11345] Open Access Show Abstract ▼ Abstract: Elucidating the structure of the interface between natural (reduced) anatase TiO2 (101) and water is an essential step towards understanding the associated photo-assisted water splitting mechanism. Here we present surface X-ray diffraction results for the room temperature interface with ultra-thin 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 ultra-high vacuum. A key difference between the ultra-thin 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.	May 2018

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