Letter abstract
Nature Materials 8, 585 - 589 (2009)
Published online: 24 May 2009 | doi:10.1038/nmat2466
Subject Categories: Surface and thin films | Computation, modelling and theory
Local ordering and electronic signatures of submonolayer water on anatase TiO2(101)
Yunbin He1,4, Antonio Tilocca2, Olga Dulub1, Annabella Selloni3 & Ulrike Diebold1
The interaction of water with metal oxide surfaces is of fundamental importance to various fields of science, ranging from geophysics to catalysis and biochemistry1, 2, 3, 4. In particular, the discovery that TiO2 photocatalyses the dissociation of water5 has triggered broad interest and intensive studies of water adsorption on TiO2 over decades6. So far, these studies have mostly focused on the (110) surface of the most stable polymorph of TiO2, rutile, whereas it is the metastable anatase form that is generally considered photocatalytically more efficient. The present combined experimental (scanning tunnelling microscopy) and theoretical (density functional theory and first-principles molecular dynamics) study gives atomic-scale insights into the adsorption of water on anatase (101), the most frequently exposed surface of this TiO2 polymorph. Water adsorbs as an intact monomer with a computed binding energy of 730 meV. The charge rearrangement at the molecule–anatase interface affects the adsorption of further water molecules, resulting in short-range repulsive and attractive interactions along the [010] and 
directions, respectively, and a locally ordered (2
2) superstructure of molecular water.
- Department of Physics, Tulane University, New Orleans, Louisiana 70118, USA
- Department of Chemistry and Materials Simulation Laboratory, University College London, London WC1H 0AJ, UK
- Department of Chemistry, Princeton University, Princeton, New Jersey 08544, USA
- Present address: Faculty of Materials Sciences and Engineering, Hubei University, No. 11 Xueyuan Road, Wuchang, Wuhan 430062, China
Correspondence to: Ulrike Diebold1 e-mail: diebold@tulane.edu
MORE ARTICLES LIKE THIS
These links to content published by NPG are automatically generated.
NEWS AND VIEWS
Crystal growth Anatase shows its reactive sideNature Materials News and Views (01 Aug 2008)
RESEARCH
Steps on anatase TiO 2 (101)Nature Materials Article (01 Aug 2006)
Anatase TiO 2 single crystals with a large percentage of reactive facetsNature Letters to Editor (29 May 2008)
Ice nanoclusters at hydrophobic metal surfacesNature Materials Article (01 Aug 2007)
Direct visualization of defect-mediated dissociation of water on TiO 2 (110)Nature Materials Letter (01 Mar 2006)
See all 30 matches for Research
