CO adsorption-induced surface segregation and formation of Pd chains on AuPd(100) alloy: density functional theory based ising model and Monte Carlo simulations - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Journal of Physical Chemistry C Année : 2016

CO adsorption-induced surface segregation and formation of Pd chains on AuPd(100) alloy: density functional theory based ising model and Monte Carlo simulations

Résumé

In order to study how adsorption of CO molecules changes thesurface composition of AuPd alloys, we develop a theoretical methodology whichis able to take this effect into account. An Ising model based on density functionaltheory calculations is derived to define interatomic potentials that describe metal−metal, metal−CO, and CO−CO interactions. Then, through the use of MonteCarlo simulations within the semi-grand canonical ensemble, the effect ofadsorption-induced segregation for the AuPd(100) surface is well-reproduced fordifferent temperatures and CO pressures. Segregation isotherms identify a Pdsurface enrichment for low CO pressures, and CO surface saturation is reached atan intermediate coverage of $\theta$= 0.5 ML. Furthermore, Pd chains induced by anordering of adsorbed CO molecules appear at low temperature and intermediateCO pressures. These chains are the result of a competitive effect between CO−CO repulsions and metal−CO interactions.
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hal-01267581 , version 1 (07-02-2024)

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Beien Zhu, Jérôme Creuze, Christine Mottet, Bernard Legrand, Hazar Guesmi. CO adsorption-induced surface segregation and formation of Pd chains on AuPd(100) alloy: density functional theory based ising model and Monte Carlo simulations. Journal of Physical Chemistry C, 2016, 120, pp.350-359. ⟨10.1021/acs.jpcc.5b10158⟩. ⟨hal-01267581⟩
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