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Charge Trapping at the Step Edges of TiO2 Anatase (101)

Autor(en)
Martin Setvin, Xianfeng Hao, Benjamin Daniel, Jiri Pavelec, Zbynek Novotny, Gareth S. Parkinson, Michael Schmid, Georg Kresse, Cesare Franchini, Ulrike Diebold
Abstrakt

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(en)
Computergestützte Materialphysik
Externe Organisation(en)
Czech Academy of Sciences, Technische Universität Wien
Journal
Angewandte Chemie (International Edition)
Band
53
Seiten
4714-4716
Anzahl der Seiten
3
ISSN
1433-7851
DOI
https://doi.org/10.1002/anie.201309796
Publikationsdatum
04-2014
Peer-reviewed
Ja
ÖFOS 2012
103025 Quantenmechanik, 103036 Theoretische Physik, 103015 Kondensierte Materie, 103009 Festkörperphysik
Schlagwörter
ASJC Scopus Sachgebiete
Allgemeine Chemie, Catalysis
Link zum Portal
https://ucrisportal.univie.ac.at/de/publications/64ba83d1-a573-42a9-9ab5-bda3972050fc