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

Kræn C. Adamsen, Nikolay G. Petrik*, Wilke Dononelli, Greg A. Kimmel, Tao Xu, Zheshen Li, Lutz Lammich, Bjørk Hammer, Jeppe V. Lauritsen, Stefan Wendt*

*Corresponding author for this work

Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review


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.

Original languageEnglish
JournalPhysical Chemistry Chemical Physics
Pages (from-to)13645-13653
Publication statusPublished - May 2023


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