Structure of the rutile TiO2(011) surface in an aqueous environment

U. Aschauer, Annabella Selloni

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Abstract

First principles simulations are carried out to investigate the structure and stability of the rutile TiO2(011) surface in contact with liquid water. Whereas this surface exhibits a (2×1) reconstruction in vacuo, our results show that the interaction with water leads to an inversion of the stabilities of the reconstructed and unreconstructed surfaces. This indicates that surface structures determined in vacuo or at low water coverages are not generally representative of those occurring in the aqueous environments typical of most photocatalytic applications of TiO2.

Original languageEnglish (US)
Article number166102
JournalPhysical review letters
Volume106
Issue number16
DOIs
StatePublished - Apr 20 2011

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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