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Abstract: A thermodynamic model predicting the disappearance of the underpotential deposition phenomenon in the limit of small nanoparticles is proposed and developed for selected families of geometric bodies. The key parameters are the binding energy of adatoms on the flat foreign substrate and at the edges of the nanoparticle. [Copyright &y& Elsevier]

Abstract: The meaning of underpotential shift is discussed for free nanoparticles, where a redox couple is used to set potential control on them. Atomistic Monte Carlo simulations are performed to study their decoration in the submonolayer regime. The resulting configurations are used to simulate their plasmon spectra by means of a state-of-the art quantum mechanical atomistic model. [Copyright &y& Elsevier]

Abstract: In order to contribute to the understanding of metal electrodeposition on real surfaces, we consider in the present work the deposition of Ag, Cu and Pd on a Pt(111) surface with defects. Off lattice Monte-Carlo simulations were performed using embedded atom method Potentials in the canonical ensemble at 300 K. Structural and energetic properties of deposits on surface defects of low dimension (iD=0,1,2) were studied. Among others, we consider vacancies (0D), steps (1D) and holes (2D). The results obtained are in qualitative agreement with experimental data in the literature. [Copyright &y& Elsevier]

Kinetic Monte Carlo simulations are applied to simulate the insertion of lithium ions into graphite. The present results show how the kinetics of lithium ion intercalation in graphite rules the global process, leading to metastable phases. The relatively slow rate of the events of insertion (deinsertion) of lithium ions into (from) graphite is found to yield the intercalation structures proposed by Daumas and Hérold. These arrangements can be considered as frustrated, metastable structures, with a higher energy than that of the equilibrium state. [ABSTRACT FROM AUTHOR]