Binding site transitions across strained oxygenated and hydroxylated Pt(111)

Shuttleworth, I.G. ORCID: 0000-0001-8655-9718, 2018. Binding site transitions across strained oxygenated and hydroxylated Pt(111). ChemistryOpen, 7 (5), pp. 356-369. ISSN 2191-1363

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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.

Item Type: Journal article
Publication Title: ChemistryOpen
Creators: Shuttleworth, I.G.
Publisher: Wiley
Date: 18 May 2018
Volume: 7
Number: 5
ISSN: 2191-1363
Rights: © 2018 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA. This is an open access article under the terms of the Creative Commons Attribution-NonCommercial-NoDerivs License, which permits use and distribution in any medium, provided the original work is properly cited, the use is non-commercial and no modifications or adaptations are made.
Divisions: Schools > School of Science and Technology
Record created by: Jonathan Gallacher
Date Added: 23 May 2018 08:21
Last Modified: 23 May 2018 08:26

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