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Chemistry of and on TiO2-anatase surfaces by DFT calculations: a partial review

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Abstract

We review recent theoretical studies of the surfaces and interfaces of the anatase polymorph of TiO2. We discuss aspects of the surface structure, stability, and reactivity, as well as the growth and stability of anatase-supported oxide nanostructures of catalytic interest. Finally, we report on recent investigations of two-dimensional titania systems which appear to be closely related to anatase and which may have an important role during the growth of anatase nanoparticles.

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Authors and Affiliations

  1. ISTM-CNR, Dipartimento di Scienze Chimiche (DiSC), Università di Padova, via Marzolo 1, 35131, Padova, Italy

    Andrea Vittadini

  2. Dipartimento di Scienze Chimiche, Università di Padova, via Marzolo 1, 35131, Padova, Italy

    Maurizio Casarin

  3. Chemistry Department, Princeton University, Princeton, NJ, 08554, USA

    Annabella Selloni

Authors
  1. Andrea Vittadini
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  2. Maurizio Casarin
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  3. Annabella Selloni
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Correspondence to Andrea Vittadini.

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Vittadini, A., Casarin, M. & Selloni, A. Chemistry of and on TiO2-anatase surfaces by DFT calculations: a partial review. Theor Chem Account 117, 663–671 (2007). https://doi.org/10.1007/s00214-006-0191-4

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  • DOI: https://doi.org/10.1007/s00214-006-0191-4

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