TY - JOUR
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 -