Water-Induced Reversal of the TiO2(011)-(2 × 1) Surface Reconstruction: Observed with in Situ Surface X-ray Diffraction | Zendy

Hadeel Hussain | Zendy; Mahmoud Ahmed | Zendy; X. Torrelles | Zendy; David C. Grinter | Zendy; Grégory Cabailh | Zendy; Oier Bikondoa | Zendy; Chris Nicklin | Zendy; Ulrich Aschauer | Zendy; R. Lindsay | Zendy; G. Thornton | Zendy

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Water-Induced Reversal of the TiO₂(011)-(2 × 1) Surface Reconstruction: Observed with in Situ Surface X-ray Diffraction

Author(s) -

Hadeel Hussain,

Mahmoud Ahmed,

X. Torrelles,

David C. Grinter,

Grégory Cabailh,

Oier Bikondoa,

Chris Nicklin,

Ulrich Aschauer,

R. Lindsay,

G. Thornton

Publication year - 2019

Publication title -

the journal of physical chemistry c

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.401

H-Index - 289

eISSN - 1932-7455

pISSN - 1932-7447

DOI - 10.1021/acs.jpcc.9b04383

Subject(s) - rutile , photocatalysis , diffraction , materials science , oxide , surface reconstruction , substrate (aquarium) , in situ , density functional theory , molecular dynamics , complex oxide , chemical physics , surface (topology) , nanotechnology , x ray crystallography , titanium oxide , crystallography , optics , chemical engineering , computational chemistry , chemistry , catalysis , physics , geometry , geology , biochemistry , mathematics , oceanography , organic chemistry , engineering , metallurgy

The (011) termination of rutile TiO 2 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 TiO 2 (011) surface exhibits a (2 × 1) reconstruction in ultra-high vacuum (UHV), 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 UHV and technical environments and will ultimately lead to an atomistic understanding of the photocatalytic process of water splitting on TiO 2 surfaces.

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