Vertical and lateral order in adsorbed water layers on anatase TiO 2(101)

Antonio Tilocca, Annabella Selloni

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123 Scopus citations


The structure and energetics of thin water overlayers on the (101) surface of TiO 2-anatase have been studied through first-principles molecular dynamics simulations at T = 160 K. At one monolayer coverage, H 2O molecules are adsorbed at the 5-fold Ti sites (Ti 5c), forming an ordered crystal-like 2D layer with no significant water-water interactions. For an adsorbed bilayer, H 2O molecules at both Ti 5c and bridging oxygen (O 2c) sites form a partially ordered structure, where the water oxygens occupy regular sites but the orientation of the molecules is disordered; in addition, stress-relieving defects are usually present. When a third layer is adsorbed, very limited parallel and perpendicular order is observed above the first bilayer. The calculated energetics of multilayer adsorption is in good agreement with recent temperature-programmed desorption data.

Original languageEnglish (US)
Pages (from-to)8379-8384
Number of pages6
Issue number19
StatePublished - Sep 14 2004

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics
  • Spectroscopy
  • General Materials Science
  • Surfaces and Interfaces
  • Electrochemistry


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