Dresden 2017 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 95: Metal Substrates: Adsorption of Atoms and Inorganic Molecules

O 95.3: Vortrag

Donnerstag, 23. März 2017, 15:45–16:00, WIL A317

Adsorption on PtRu surface alloys and stepped surface: A computational study — •David Mahlberg1, Julia M. Fischer2, Sung Sakong1, Tanglaw Roman1, Jürgen Behm1, and Axel Groß11Institut für Theoretische Chemie, Universität Ulm, 89069 Ulm, Germany — 2Australian Institute for Bioengineering and Nanotechnology, TheUniversity of Queensland, St Lucia, QLD 4072, Australia

Bimetallic surface alloys offer the possibility to tailor their reactivity through modifying their composition and/or structure. We have performed a computational study based on density functional theory adressing the adsorption of water on PtRu/Pt(111) surface alloys [1] and the hydrogen adsorption on Pt monolayer islands on Ru(0001) and on stepped Ru(1019) surfaces decorated with atomic Pt rows.

We discuss the reactivity of bimetallic alloys using the concept of the ligand and geometric strain effects. It turns out that the Ru atoms interact more strongly than Pt with the adsorbed water molecules thus influences the adsorption geometries of both water monomers and ice-like water layers. The results with respect to hydrogen adsorption indicate that the influence of the surface imperfections on the adsorption properties extends up to two atomic rows away from the edges and steps, in good agreement with recent temperature programmed desorption and spectroscopy experiments [2].

[1] J.M. Fischer, D. Mahlberg, T. Roman, and Axel Groß, Proc. R. Soc. A 472, 20160618 (2016). [2] H. Hartmann, T. Diemant, J. Bansmann, and R. J. Behm, PCCP 14, 10919 (2012)

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