Computer simulation and detailed mean-field approximation applied to adsorption on nanoparticles

Abstract

Adsorption thermodynamics of interacting particles adsorbed on icosahedral and truncated octahedral nanoparticles was studied by a detailed mean-field approximation and Monte Carlo simulations. The nanoparticle is tackled as a multivariate surface, where different types of adsorption sites occur according to coordination with nearest neighbors. In addition, lateral couplings between the adsorbed particles are considered. The analysis covers a wide range of interactions, extending from physical to strong chemical bonds, and different sizes and shapes of nanoparticles.