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

Andrea Vittadini; Maurizio Casarin; Annabella Selloni

doi:10.1007/s00214-006-0191-4

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

Andrea Vittadini, Maurizio Casarin, Annabella Selloni

Research output: Contribution to journal › Article › peer-review

236 Scopus citations

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.

Original language	English (US)
Pages (from-to)	663-671
Number of pages	9
Journal	Theoretical Chemistry Accounts
Volume	117
Issue number	5-6
DOIs	https://doi.org/10.1007/s00214-006-0191-4
State	Published - May 2007

All Science Journal Classification (ASJC) codes

Physical and Theoretical Chemistry

Keywords

Adsorption
Anatase
Density functional calculations
Nanolayers
Surfaces
Titanium dioxide

Access to Document

10.1007/s00214-006-0191-4

Cite this

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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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AU - Casarin, Maurizio

AU - Selloni, Annabella

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AB - 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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KW - Density functional calculations

KW - Nanolayers

KW - Surfaces

KW - Titanium dioxide

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