Charge Trapping at the Step Edges of TiO2 Anatase (101)
- Author(s)
- Martin Setvin, Xianfeng Hao, Benjamin Daniel, Jiri Pavelec, Zbynek Novotny, Gareth S. Parkinson, Michael Schmid, Georg Kresse, Cesare Franchini, Ulrike Diebold
- Abstract
A combination of photoemission, atomic force, and scanning tunneling microscopy/spectroscopy measurements shows that excess electrons in the TiO
2 anatase (101) surface are trapped at step edges. Consequently, steps act as preferred adsorption sites for O
2. In density functional theory calculations electrons localize at clean step edges, this tendency is enhanced by O vacancies and hydroxylation. The results show the importance of defects for the wide-ranging applications of titania. In step: Step edges on the TiO
2 anatase (101) surface act as exclusive charge trapping centers. While the electron trapping is not favorable at (101) terraces, it is possible at the steps. It results in a higher reactivity of the steps towards some adsorbates, as illustrated for the example of O
2 adsorption.
- Organisation(s)
- Computational Materials Physics
- External organisation(s)
- Czech Academy of Sciences, Technische Universität Wien
- Journal
- Angewandte Chemie (International Edition)
- Volume
- 53
- Pages
- 4714-4716
- No. of pages
- 3
- ISSN
- 1433-7851
- DOI
- https://doi.org/10.1002/anie.201309796
- Publication date
- 04-2014
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103025 Quantum mechanics, 103036 Theoretical physics, 103015 Condensed matter, 103009 Solid state physics
- Keywords
- ASJC Scopus subject areas
- General Chemistry, Catalysis
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/64ba83d1-a573-42a9-9ab5-bda3972050fc