Steps on anatase TiO2(101)

Xue Qing Gong; Annabella Selloni; Matthias Batzill; Ulrike Diebold

doi:10.1038/nmat1695

Steps on anatase TiO₂(101)

Xue Qing Gong, Annabella Selloni, Matthias Batzill, Ulrike Diebold

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Abstract

The structure, energies and chemistry of step edges and the common intrinsic defects on surfaces of TiO₂ anatase, were determined. TiO² nanoparticles were of the anatase form and a considerable fraction of the reactivity of TiO² nanoparticles comes from the steps. First principles calculations on anatase(101) confirmed the step formation energy of differently oriented step edges scaled with the surface energy of the extended facet. The reactivity of a step edge followed that of a corresponding flat surface and one of the step edges considered less reactive than the anatase surface itself. The scanning tunneling microscopy(STM) image highlighted the characteristic terrace-step structure of anatase. With the help of STM and first principles calculations of step formation energies, a detailed characterization of atomic steps on anatase TiO₂(101) were obtained.

Original language	English (US)
Pages (from-to)	665-670
Number of pages	6
Journal	Nature Materials
Volume	5
Issue number	8
DOIs	https://doi.org/10.1038/nmat1695
State	Published - Aug 21 2006

All Science Journal Classification (ASJC) codes

General Chemistry
Condensed Matter Physics
Mechanics of Materials
Mechanical Engineering
General Materials Science

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10.1038/nmat1695

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title = "Steps on anatase TiO2(101)",

abstract = "The structure, energies and chemistry of step edges and the common intrinsic defects on surfaces of TiO2 anatase, were determined. TiO2 nanoparticles were of the anatase form and a considerable fraction of the reactivity of TiO2 nanoparticles comes from the steps. First principles calculations on anatase(101) confirmed the step formation energy of differently oriented step edges scaled with the surface energy of the extended facet. The reactivity of a step edge followed that of a corresponding flat surface and one of the step edges considered less reactive than the anatase surface itself. The scanning tunneling microscopy(STM) image highlighted the characteristic terrace-step structure of anatase. With the help of STM and first principles calculations of step formation energies, a detailed characterization of atomic steps on anatase TiO2(101) were obtained.",

author = "Gong, {Xue Qing} and Annabella Selloni and Matthias Batzill and Ulrike Diebold",

note = "Funding Information: 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. Correspondence and requests for materials should be addressed to A.S. or U.D. Supplementary Information accompanies this paper on www.nature.com/naturematerials.",

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T1 - Steps on anatase TiO2(101)

AU - Gong, Xue Qing

AU - Selloni, Annabella

AU - Batzill, Matthias

AU - Diebold, Ulrike

N1 - Funding Information: 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. Correspondence and requests for materials should be addressed to A.S. or U.D. Supplementary Information accompanies this paper on www.nature.com/naturematerials.

PY - 2006/8/21

Y1 - 2006/8/21

N2 - The structure, energies and chemistry of step edges and the common intrinsic defects on surfaces of TiO2 anatase, were determined. TiO2 nanoparticles were of the anatase form and a considerable fraction of the reactivity of TiO2 nanoparticles comes from the steps. First principles calculations on anatase(101) confirmed the step formation energy of differently oriented step edges scaled with the surface energy of the extended facet. The reactivity of a step edge followed that of a corresponding flat surface and one of the step edges considered less reactive than the anatase surface itself. The scanning tunneling microscopy(STM) image highlighted the characteristic terrace-step structure of anatase. With the help of STM and first principles calculations of step formation energies, a detailed characterization of atomic steps on anatase TiO2(101) were obtained.

AB - The structure, energies and chemistry of step edges and the common intrinsic defects on surfaces of TiO2 anatase, were determined. TiO2 nanoparticles were of the anatase form and a considerable fraction of the reactivity of TiO2 nanoparticles comes from the steps. First principles calculations on anatase(101) confirmed the step formation energy of differently oriented step edges scaled with the surface energy of the extended facet. The reactivity of a step edge followed that of a corresponding flat surface and one of the step edges considered less reactive than the anatase surface itself. The scanning tunneling microscopy(STM) image highlighted the characteristic terrace-step structure of anatase. With the help of STM and first principles calculations of step formation energies, a detailed characterization of atomic steps on anatase TiO2(101) were obtained.

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Steps on anatase TiO₂(101)

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