Monte Carlo simulations of the underpotential deposition of metal layers on metallic susbtrates: Phase transitions and critical phenomena.

CECILIA GIMÉNEZ, M; M LEIVA, E P; EZEQUIEL V ALBANO

Modern Aspects of Electrochemistry.

Springer Verlag

Lugar: Heildelberg; Año: 2009; p. 240 - 287

The adsorption of a metal monolayer or submonolayer for the systemsAg/Au(100), Au/Ag(100), Ag/Pt(100), Pt/Ag(100), Au/Pt(100), Pt/Au(100),Au/Pd(100) and Pd/Au(100) was studied by means of lattice Monte Carlo simulations.It was found that for some systems, the adsorbate atoms successively occupykink sites, step sites and the complete monolayer. On the other hand, for other systems,we observe 2-D alloys between substrate and adsorbate-type atoms. In particular,based on the fact that the underpotential deposition of Ag atoms on the Au(100)surface exhibits sharp first-order phase transition at well defined values of the (coexistence)chemical potential (μcoex), we have also performed extensive simulationsaimed to investigate the hyteretic dynamic behavior of the system close to coexistenceupon the application of a periodic signal.