Electrosorption of a repulsive binary mixture on modified electrodes

• Published in: Surface science Vol. 695; p. 121587
• Main Authors: Giménez, Rodrigo E., Gavilán-Arriazu, E.M., Pinto, O.A.
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 01.05.2020; Elsevier BV
• Subjects: Adsorption; Binary mixtures; Charge transfer; Computer simulation; Electrodes; Equilibrium thermodynamics; Gas mixture adsorption; Lattice-gas models; Low temperature; Modified electrodes; Monte Carlo simulation; Monte Carlo simulations; Statistical mechanics; Surface chemistry; Modified electrodes; Lattice-gas models; Monte Carlo simulations; Equilibrium thermodynamics; Statistical mechanics; Gas mixture adsorption
• ISSN: 0039-6028; 1879-2758
• DOI: 10.1016/j.susc.2020.121587

•The main feature of the model is to describe the contribution to the total current of each species separately.•The impurities affect the coordination of the particles and introduce disorder that modifies the current signal.•Different energy settings are considered.•This is useful for electrochemical studies with species mixtures. Standard Monte Carlo simulation was used in the Grand Canonical Ensemble to study the electrosorption of a repulsive binary mixture on a modified electrode surface, to identify and analyze the individual contribution of each species to the total current signal. The electrode is modified with the deposition of impurities, whose function is to block a percentage of the adsorption sites. In this electrode two electroactive species can be deposited and transfer charge in the same working potential window. Thermodynamics and voltammetry are analyzed in different energy scenarios. Adsorption isotherms, partial and total currents were calculated and was analyzed and discussed in terms of surface fluctuations and low temperature phases formed in the system [Display omitted]