Structure and stoichiometry prediction of surfaces reacting with multicomponent gases

Structure and stoichiometry prediction of surfaces reacting with multicomponent gases

© 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Bibliographische Detailangaben
Veröffentlicht in:Advanced materials (Deerfield Beach, Fla.). - 1998. - 27(2015), 2 vom: 14. Jan., Seite 255-60
1. Verfasser: Herrmann, Philipp (VerfasserIn)
Weitere Verfasser: Heimel, Georg
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2015
Zugriff auf das übergeordnete Werk:Advanced materials (Deerfield Beach, Fla.)
Schlagworte:Journal Article catalysis density functional theory surface structures thermodynamics zinc oxide
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500 |a Date Completed 21.05.2015 
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500 |a published: Print-Electronic 
500 |a ErratumIn: Adv Mater. 2015 Apr 1;27(13):2133 
500 |a Citation Status PubMed-not-MEDLINE 
520 |a © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim. 
520 |a Reactive interactions of molecules with solid surfaces are of key interest for catalysis and surface functionalization. Here, conceptual shortcomings of previous theoretical methods for the prediction of steady-state surface structures and stoichiometries from first-principles thermodynamics are identified. An extension is then proposed, which now enables the unconstrained description of an arbitrary number of mutually reacting gas-phase species 
650 4 |a Journal Article 
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650 4 |a density functional theory 
650 4 |a surface structures 
650 4 |a thermodynamics 
650 4 |a zinc oxide 
700 1 |a Heimel, Georg  |e verfasserin  |4 aut 
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