Monte Carlo Simulation for the Formation and Growth of Low Dimensionality Phases During Underpotential Deposition of Ag on Au(100)

TL;DR

This study uses grand canonical Monte Carlo simulations with embedded atom model interactions to investigate the formation of low-dimensional Ag phases on Au(100) surfaces and the impact of surface defects on adsorption behavior.

Contribution

It introduces a simulation approach combining grand canonical Monte Carlo and embedded atom models to analyze Ag adsorption on Au(100), emphasizing surface defects and phase formation.

Findings

Formation of low-dimensional Ag phases observed

Surface defects influence adsorption isotherms

Simulation results align with experimental electrochemical data

Abstract

Simulation studies are undertaken for the system Ag/Au(100) by means of grand canonical Monte Carlo applied to a large lattice system. The interactions are calculated using the embedded atom model. The formation of adsorbed Ag phases of low dimensionality on Ag(100) is investigated and the influence of surface defects on the shape of the adsorption isotherms is studied. The results of the simulations are discussed in the light of experimental information available from electrochemical measurements.