Article abstract
Nature Materials 5, 665 - 670 (2006)
doi:10.1038/nmat1695
Subject Categories: Catalytic materials | Surface and thin films
Steps on anatase TiO2(101)
Xue-Qing Gong1, Annabella Selloni1, Matthias Batzill2 and Ulrike Diebold2
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.
- Department of Chemistry, Princeton University, Princeton, New Jersey 08544, USA
- Department of Physics, Tulane University, New Orleans, Louisiana 70118, USA
Correspondence to: Annabella Selloni1 e-mail: aselloni@princeton.edu
Correspondence to: Ulrike Diebold2 e-mail: diebold@tulane.edu
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