Binding Site Transitions Across Strained Oxygenated and Hydroxylated Pt (111)
Abstract: The effects of strain σ on the binding position preference of oxygen atoms and hydroxyl groups adsorbed on Pt (111) have been investigated using density functional theory. A transition between the bridge and FCC binding occurs under compressive strain of the O/Pt (111) surface. A significant reconstruction occurs under compressive strain of the OH/Pt (111) surface, and the surface OH groups preferentially occupy on‐top (bridge) positions at highly compressive (less compressive/tensile) strains. Changes to magnetisation of the O‐ and OH‐populated surfaces are discussed and for O/Pt (111) oxygenation reduces the surface magnetism via a delocalised mechanism. The origins of the surface magnetisation for both O‐ and OH‐bearing systems are discussed in terms of the state‐resolved electronic populations and of the surface charge density.
- Standort
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Deutsche Nationalbibliothek Frankfurt am Main
- Umfang
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Online-Ressource
- Sprache
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Englisch
- Erschienen in
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Binding Site Transitions Across Strained Oxygenated and Hydroxylated Pt (111) ; volume:7 ; number:5 ; year:2018 ; pages:356-369 ; extent:14
ChemistryOpen ; 7, Heft 5 (2018), 356-369 (gesamt 14)
- Urheber
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Shuttleworth, Ian G.
- DOI
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10.1002/open.201800039
- URN
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urn:nbn:de:101:1-2022082006394862280563
- Rechteinformation
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Open Access; Der Zugriff auf das Objekt ist unbeschränkt möglich.
- Letzte Aktualisierung
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15.08.2025, 07:21 MESZ
Datenpartner
Deutsche Nationalbibliothek. Bei Fragen zum Objekt wenden Sie sich bitte an den Datenpartner.
Beteiligte
- Shuttleworth, Ian G.
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