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          Institute: Fritz-Haber-Institut     Collection: Theory     Display Documents



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ID: 475630.0, Fritz-Haber-Institut / Theory
Water adsorption and dissociation on SrTiO3(001) revisited: A density functional theory study
Authors:Guhl, Hannes; Miller, Wolfram; Reuter, Karsten
Language:English
Date of Publication (YYYY-MM-DD):2010-04-28
Title of Journal:Physical Review B
Journal Abbrev.:Phys. Rev. B
Volume:81
Issue / Number:15
Start Page:155455-1
End Page:155455-8
Review Status:Peer-review
Audience:Experts Only
Abstract / Description:We present a comprehensive density functional theory study addressing the adsorption, dissociation, and successive diffusion of water molecules on the two regular terminations of SrTiO3(001). Combining the obtained supercell-geometry converged energetics within a first-principles thermodynamics framework we are able to reproduce the experimentally observed hydroxylation of the SrO-termination already at lowest background humidity, whereas the TiO2-termination stays free of water molecules in the regime of low water partial pressures. This different behavior is traced back to the effortless formation of energetically very favorable hydroxyl-pairs on the prior termination. Contrary to the prevalent understanding our calculations indicate that at low coverages also the less water-affine TiO2-termination can readily decompose water, with the often described molecular state only stabilized toward higher coverages.
External Publication Status:published
Document Type:Article
Communicated by:Matthias Scheffler
Affiliations:Fritz-Haber-Institut/Theory
External Affiliations:Leibniz Institute for Crystal Growth (IKZ), Max-Born-Str. 2, D-12489 Berlin, Germany

Department Chemie, Technische Universit√§t M√ľnchen, Lichtenbergstr. 4, D-85747 Garching, Germany
Identifiers:DOI:http://dx.doi.org/10.1103/PhysRevB.81.155455 [only subscriber]
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1002.4573v1.pdf  [3,00 Mb] [Comment:arXiv:1002.4573v1 [cond-mat.mtrl-sci] 24 Feb 2010]  
 
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