Water-Induced Reversal of the TiO2 (011)-(2x1) Surface Reconstruction: Observed with In Situ Surface X-ray Diffraction

Hadeel Hussain, Mahmoud H.m. Ahmed, Xavier Torrelles, David C. Grinter, Gregory Cabailh, Oier Bikondoa, Christopher Nicklin, Ulrich Aschauer, Robert Lindsay, Geoff Thornton

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Abstract

The (011) termination of rutile TiO2 is reported to be particularly effective for photocatalysis. Here the structure of the interface formed between this substrate and water is revealed using surface X-ray diffraction. While the TiO2(011) surface exhibits a (2x1) reconstruction in ultra-high vacuum, this is lifted in the presence of a multilayer of water at room temperature. This change is driven by the formation of Ti-OH at the interface, which has a bond distance of 1.93 ± 0.02 Å. The experimental solution is in good agreement with density functional theory and first principles molecular dynamics calculations. These results point to the important differences that can arise between the structure of oxide surfaces in ultra-high vacuum and technical environments and will ultimately lead to an atomistic understanding of the photocatalytic process of water splitting on TiO2 surfaces.
Original languageEnglish
JournalThe Journal of Physical Chemistry C
Early online date13 May 2019
DOIs
Publication statusPublished - 2019

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