Origin of hydroxyl pair formation on reduced anatase TiO2(101)

The interaction of water with metal oxide surfaces is of key importance to several research fields and applications. Because of its ability to photo-catalyze water splitting, reducible anatase TiO2 (a-TiO2) is of particular interest. Here, we combine experiments and theory to study the dissociation...

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Published in:Physical chemistry chemical physics : PCCP 2023-05, Vol.25 (19), p.13645-13653
Main Authors: Adamsen, Kræn C, Petrik, Nikolay G, Wilke Dononelli, Kimmel, Greg A, Xu, Tao, Li, Zheshen, Lammich, Lutz, Hammer, Bjørk, Lauritsen, Jeppe V, Wendt, Stefan
Format: Article
Language:English
Subjects:
Absorption spectroscopy
Anatase
Density functional theory
Infrared reflection
INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Metal oxides
Room temperature
Scanning tunneling microscopy
Thermal stability
Titanium dioxide
Valence band
Water splitting
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Summary:The interaction of water with metal oxide surfaces is of key importance to several research fields and applications. Because of its ability to photo-catalyze water splitting, reducible anatase TiO2 (a-TiO2) is of particular interest. Here, we combine experiments and theory to study the dissociation of water on bulk-reduced a-TiO2(101). Following large water exposures at room temperature, point-like protrusions appear on the a-TiO2(101) surface, as shown by scanning tunneling microscopy (STM). These protrusions originate from hydroxyl pairs, consisting of terminal and bridging OH groups, OHt/OHb, as revealed by infrared reflection absorption spectroscopy (IRRAS) and valence band experiments. Utilizing density functional theory (DFT) calculations, we offer a comprehensive model of the water/a-TiO2(101) interaction. This model also explains why the hydroxyl pairs are thermally stable up to ∼480 K.
ISSN:1463-9076
1463-9084
DOI:10.1039/d3cp01051a