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Vacancy assisted diffusion on single-atom surface alloys
Authors:David Mahlberg  Prof?Dr Axel Groß
Institution:Institute of Theoretical Chemistry, Ulm University, 89069 Ulm, Germany
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.
Keywords:Bimetallic surfaces  Density functional theory calculations  Diffusion  Kinetic Monte Carlo Simulations  Vacancies
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