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Vacancy assisted diffusion on single‐atom surface alloys

Mahlberg, David; Groß, Axel

Abstract:
Bimetallic surfaces can exhibit an improved catalytic activity through tailoring the concentration and/or the arrangement of the two metallic components. However, in order to be catalytically active, the active bimetallic surface structure has to be stable under operating conditions. Typically, structural changes in metals occur via vacancy diffusion. Based on the first‐principles determination of formation energies and diffusion barriers we have performed kinetic Monte‐Carlo (kMC) simulations to analyse the (meta‐)stability of PtRu/Ru(0001), AgPd/Pd(111), PtAu/Au(111) and InCu/Cu(100) surface alloys. In a first step, here we consider single‐atom alloys together with one vacancy per simulation cell. We will present results of the time evolution of these structures and analyse them in terms of the interaction between the constituents of the bimetallic surface.

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Verlagsausgabe §
DOI: 10.5445/IR/1000129590
Veröffentlicht am 10.02.2021
Cover der Publikation
Zugehörige Institution(en) am KIT Helmholtz-Institut Ulm (HIU)
Publikationstyp Zeitschriftenaufsatz
Publikationsmonat/-jahr 01.2021
Sprache Englisch
Identifikator ISSN: 1439-4235, 1439-7641
KITopen-ID: 1000129590
Erschienen in ChemPhysChem
Verlag Wiley
Band 22
Heft 1
Seiten 29–39
Vorab online veröffentlicht am 03.12.2020
Nachgewiesen in Dimensions
Scopus
Web of Science
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