Water adsorption on SrTiO 3(001): II. Water, water, everywhere

A. E. Becerra-Toledo*, J. A. Enterkin, D. M. Kienzle, L. D. Marks

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

32 Scopus citations

Abstract

The role of water adsorption on Ti-rich SrTiO 3(001) surface reconstructions is studied. Density functional calculations with hybrid functionals of numerous adsorption configurations indicate that the relative stability of the different reconstructions is strongly altered by the addition of water, with all the reconstructions having comparable energy for half-monolayer coverage, most with a fair degree of hydrogen bonding. This strongly suggests that which reconstruction is observed depends upon a competition between the kinetics of ordering and dehydration. X-ray photoelectron spectra are consistent with the theoretical predictions for the dehydration of the 2 × 1 and c(4 × 2) reconstructions.

Original languageEnglish (US)
Pages (from-to)791-802
Number of pages12
JournalSurface Science
Volume606
Issue number9-10
DOIs
StatePublished - May 2012

Keywords

  • Density functional theory
  • Oxide surfaces
  • Strontium titanate
  • Surface reconstruction
  • Water adsorption
  • X-ray photoelectron spectroscopy

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Materials Chemistry

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