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Water Adsorption at the Tetrahedral Titania Surface Layer of SrTiO(3)(110)-(4 × 1)

[Image: see text] The interaction of water with oxide surfaces is of great interest for both fundamental science and applications. We present a combined theoretical (density functional theory (DFT)) and experimental (scanning tunneling microscopy (STM) and photoemission spectroscopy (PES)) study of...

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Detalles Bibliográficos
Autores principales: Wang, Zhiming, Hao, Xianfeng, Gerhold, Stefan, Novotny, Zbynek, Franchini, Cesare, McDermott, Eamon, Schulte, Karina, Schmid, Michael, Diebold, Ulrike
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2013
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3864247/
https://www.ncbi.nlm.nih.gov/pubmed/24353755
http://dx.doi.org/10.1021/jp407889h
Descripción
Sumario:[Image: see text] The interaction of water with oxide surfaces is of great interest for both fundamental science and applications. We present a combined theoretical (density functional theory (DFT)) and experimental (scanning tunneling microscopy (STM) and photoemission spectroscopy (PES)) study of water interaction with the two-dimensional titania overlayer that terminates the SrTiO(3)(110)-(4 × 1) surface and consists of TiO(4) tetrahedra. STM and core-level and valence band PES show that H(2)O neither adsorbs nor dissociates on the stoichiometric surface at room temperature, whereas it does dissociate at oxygen vacancies. This is in agreement with DFT calculations, which show that the energy barriers for water dissociation on the stoichiometric and reduced surfaces are 1.7 and 0.9 eV, respectively. We propose that water weakly adsorbs on two-dimensional, tetrahedrally coordinated overlayers.