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      The Role of Interstitial Sites in the Ti3d Defect State in the Band Gap of Titania

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          Abstract

          Titanium dioxide (TiO2) has a number of uses in catalysis, photochemistry, and sensing that are linked to the reducibility of the oxide. Usually, bridging oxygen (Obr) vacancies are assumed to cause the Ti3d defect state in the band gap of rutile TiO2(110). From high-resolution scanning tunneling microscopy and photoelectron spectroscopy measurements, we propose that Ti interstitials in the near-surface region may be largely responsible for the defect state in the band gap. We argue that these donor-specific sites play a key role in and may dictate the ensuing surface chemistry, such as providing the electronic charge required for O2 adsorption and dissociation. Specifically, we identified a second O2 dissociation channel that occurs within the Ti troughs in addition to the O2 dissociation channel in O(br) vacancies. Comprehensive density functional theory calculations support these experimental observations.

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          Most cited references34

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          Onset of Catalytic Activity of Gold Clusters on Titania with the Appearance of Nonmetallic Properties

          M. Valden (1998)
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            Oxygen vacancies in transition metal and rare earth oxides: Current state of understanding and remaining challenges

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              Observation of Two-Dimensional Phases Associated with Defect States on the Surface of TiO2

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                Author and article information

                Journal
                Science
                Science
                American Association for the Advancement of Science (AAAS)
                0036-8075
                1095-9203
                June 27 2008
                June 27 2008
                : 320
                : 5884
                : 1755-1759
                Article
                10.1126/science.1159846
                18535207
                84fee86f-b6bc-4205-b610-988918439679
                © 2008
                History

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