Monte Carlo simulations of adsorption-induced segregation

Ebbe Christoffersen, Per Stoltze, Jens Kehlet Nørskov

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

Through the use of Monte Carlo simulations we study the effect of adsorption-induced segregation. From the bulk composition, degree of dispersion and the partial pressure of the gas phase species we calculate the surface composition of bimetallic alloys. We show that both segregation and adsorption are well-described within the method. It is shown that adsorption of CO and O(2), on a PtRu alloy increases the concentration of Ru in the surface. Furthermore we present a database of CO adsorption energies collected from the literature. (C) 2002 Elsevier Science B.V. All rights reserved.
Original languageEnglish
JournalSurface Science
Volume505
Issue number1-3
Pages (from-to)200-214
ISSN0039-6028
DOIs
Publication statusPublished - 2002

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