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Steps on anatase TiO2(101)

Nature Materials volume 5, pages 665–670 (2006)Cite this article

Abstract

Surface defects strongly influence the surface chemistry of metal oxides, and a detailed picture of defect structures may help to understand reactivity and overall materials performance in many applications. We report first-principles calculations of step edges, the most common intrinsic defects on surfaces (and probably the predominant ones on nanoparticles). We have determined the structure, energetics, and chemistry of step edges on the (101) surface of TiO2 anatase, an important photocatalytic material. Scanning tunnelling microscopy measurements of step-edge configurations and the contrast in atomically resolved images agree remarkably well with the theoretical predictions. Step-edge formation energies as well as the adsorption energies of water scale with the surface energy of the step facet, a trend that is expected to generally hold for metal oxide surfaces. Depending on the terrace/step configuration, this can lead to a situation where a step is less reactive than the flat terrace.

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Figure 1: Structure and morphology of anatase TiO2(101).
Figure 2: Structural models of step edges A–E on anatase (101).
Figure 3: Experimental and simulated STM images of anatase TiO2(101).

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Acknowledgements

The authors acknowledge the Department of Energy Office of Science for financial support (DE-FG02-05ER15702), and the Pittsburgh Supercomputer Center and the Keck Computational Materials Science Laboratory in Princeton for computing time. We also thank E. Tosatti for a useful discussion.

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Authors and Affiliations

  1. Department of Chemistry, Princeton University, Princeton, New Jersey, 08544, USA

    Xue-Qing Gong & Annabella Selloni

  2. Department of Physics, Tulane University, New Orleans, Louisiana, 70118, USA

    Matthias Batzill & Ulrike Diebold

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  1. Xue-Qing Gong
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  2. Annabella Selloni
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  3. Matthias Batzill
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  4. Ulrike Diebold
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Correspondence to Annabella Selloni or Ulrike Diebold.

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Gong, XQ., Selloni, A., Batzill, M. et al. Steps on anatase TiO2(101) . Nature Mater 5, 665–670 (2006). https://doi.org/10.1038/nmat1695

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