Molecular dynamics characterization of rutile-anatase interfaces

N. Aaron Deskins, Sebastien Kerisit, Kevin M. Rosso, Michel Dupuis

Research output: Contribution to journalArticle

50 Citations (Scopus)

Abstract

We report molecular dynamics (MD) simulations of interfaces between rutile and anatase surfaces of TiO 2. These interfaces are important for understanding mixed-phase catalysts, such as the Degussa P25 catalyst, and in particular as a first step toward characterizing electron/hole transport in these photoactive materials. Construction of these interfaces was possible with near-coincidence-site lattice (NCSL) theory. The results suggest adhesion energies for the most stable structures typically near -2 J/m 2, and the interfaces appear energetically favorable due to an increase of six-coordinate Ti atoms (Ti 6c). Two other notable observations emerge from this work. First, the interfaces are characterized as slightly disordered, with the disorder limited to a narrow region at the interface, in agreement with experiment. Second, formation of rutile octahedral structures was observed at the anatase side of the interface due to surface rearrangement. This appears as the beginning of an anatase-to-rutile phase transition.

Original languageEnglish
Pages (from-to)9290-9298
Number of pages9
JournalJournal of Physical Chemistry C
Volume111
Issue number26
DOIs
Publication statusPublished - Jul 5 2007

Fingerprint

anatase
rutile
Titanium dioxide
Interfaces (computer)
Molecular dynamics
molecular dynamics
Lattice theory
Catalysts
Adhesion
Phase transitions
catalysts
Atoms
titanium dioxide
Electrons
Computer simulation
adhesion
disorders
Experiments
atoms
simulation

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Electronic, Optical and Magnetic Materials
  • Surfaces, Coatings and Films
  • Energy(all)

Cite this

Molecular dynamics characterization of rutile-anatase interfaces. / Deskins, N. Aaron; Kerisit, Sebastien; Rosso, Kevin M.; Dupuis, Michel.

In: Journal of Physical Chemistry C, Vol. 111, No. 26, 05.07.2007, p. 9290-9298.

Research output: Contribution to journalArticle

Deskins, N. Aaron ; Kerisit, Sebastien ; Rosso, Kevin M. ; Dupuis, Michel. / Molecular dynamics characterization of rutile-anatase interfaces. In: Journal of Physical Chemistry C. 2007 ; Vol. 111, No. 26. pp. 9290-9298.
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