Monte Carlo simulations of adsorption-induced segregation

Ebbe Christoffersen; Per Stoltze; Jens Kehlet Nørskov

doi:10.1016/S0039-6028(02)01158-5

Monte Carlo simulations of adsorption-induced segregation

Ebbe Christoffersen, Per Stoltze, Jens Kehlet Nørskov

Department of Physics

Research output: Contribution to journal › Journal article › Research › peer-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 language	English
Journal	Surface Science
Volume	505
Issue number	1-3
Pages (from-to)	200-214
ISSN	0039-6028
DOIs	https://doi.org/10.1016/S0039-6028(02)01158-5
Publication status	Published - 2002

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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. ",

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T1 - Monte Carlo simulations of adsorption-induced segregation

AU - Christoffersen, Ebbe

AU - Stoltze, Per

AU - Nørskov, Jens Kehlet

PY - 2002

Y1 - 2002

N2 - 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.

AB - 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.

U2 - 10.1016/S0039-6028(02)01158-5

DO - 10.1016/S0039-6028(02)01158-5

M3 - Journal article

VL - 505

SP - 200

EP - 214

JO - Surface Science

JF - Surface Science

SN - 0039-6028

IS - 1-3

ER -