Coadsorption of Copper and Sulfate on Au(111) Electrodes: Monte Carlo Simulation of a Lattice-Gas Model

TL;DR

This paper uses Monte Carlo simulations of a lattice-gas model to study the coadsorption of copper and sulfate on Au(111) electrodes, revealing a mixed phase consistent with experimental observations.

Contribution

It introduces a lattice-gas model and Monte Carlo simulations to accurately describe coadsorption phenomena on Au(111) electrodes, aligning with experimental data.

Findings

Identification of a mixed phase with 2/3 ML copper and 1/3 ML sulfate

Simulation results agree with experimental observations

Ground-state calculations support the phase behavior

Abstract

We report ground-state calculations and Monte Carlo simulations for a lattice-gas model of the underpotential deposition of copper on Au(111) in sulfate-containing electrolytes. In a potential range of approximately 100$\sim$150 mV, this system exhibits a $(\sqrt3\!\times\!\sqrt3)$ mixed phase with 2/3 monolayer (ML) copper and 1/3 ML sulfate. Our simulation results agree well with experimental results and with other theoretical work.