Anatase and rutile surfaces with adsorbates representative of acidic and basic conditions

A. S. Barnard*, P. Zapol, L. A. Curtiss

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

108 Citations (Scopus)

Abstract

Presented here are density functional theory results of the structure and energetics of selected low index stoichiometric surfaces of the anatase and rutile titanium dioxide polymorphs, passivated with complete monolayers of adsorbates chosen to represent acidic and basic conditions. The adsorbates differ in each case by varying the hydrogen to oxygen ratio with respect to a neutral, water-terminated surface. The results are compared for each of the 30 surfaces examined here, to identify relationships between surface chemistry, surface free energy, surface stress and (upper-most) surface tri-layer reconstructions. Within our model, the results show that termination with water consistently results in the lowest values of surface free energy, but not necessarily the lowest surface stress.

Original languageEnglish
Pages (from-to)173-188
Number of pages16
JournalSurface Science
Volume582
Issue number1-3
DOIs
Publication statusPublished - 10 May 2005
Externally publishedYes

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