Structure and stoichiometry prediction of surfaces reacting with multicomponent gases
© 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
| Veröffentlicht in: | Advanced materials (Deerfield Beach, Fla.). - 1998. - 27(2015), 2 vom: 14. Jan., Seite 255-60 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2015
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| Zugriff auf das übergeordnete Werk: | Advanced materials (Deerfield Beach, Fla.) |
| Schlagworte: | Journal Article catalysis density functional theory surface structures thermodynamics zinc oxide |
| Zusammenfassung: | © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim. 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 |
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| Beschreibung: | Date Completed 21.05.2015 Date Revised 01.10.2020 published: Print-Electronic ErratumIn: Adv Mater. 2015 Apr 1;27(13):2133 Citation Status PubMed-not-MEDLINE |
| ISSN: | 1521-4095 |
| DOI: | 10.1002/adma.201404187 |