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.

Monomolecular adsorption on nanoparticles with repulsive interactions: a Monte Carlo study

“…On the contrary, in the case of adsorption on NPs, nanoeffects were reported in several adsorption thermodynamics properties on both using Grand Canonical Monte Carlo (GCMC) simulations [17] and/or analytic approaches [18]. So, it is not hard to consider the size as a new parameter that allows the understanding of adsorption properties at the nanoscale.…”

Adsorption on nanoparticles with surface defects: mean field and energy level approaches

“…Similar expressions to the ICO NPs can be obtained for TO NPs. 28 Table 1 summarizes the main properties of these NPs.…”

“…In nanostructures such as nanoparticles without defects, there are theoretical efforts to describe surface decoration with MC simulations and a detailed mean-field approximation. 28 The main objective of the present work is to apply MMFA and TAEL to the adsorption on nanostructures, specifically on crystalline surface-modified NP. The theoretical results will be compared with MC simulations in the grand canonical ensemble.…”

“…In nanostructures such as nanoparticles without defects, there are theoretical efforts to describe surface decoration with MC simulations and a detailed mean-field approximation. 28…”

Ordering and order-disorder phase transition in the (1x1) monolayer chemisorbed on the (111) face of an fcc crystal

“…Such studies require rather large systems consisting of 10 3 − 10 4 atoms and are beyond the reach of ab initio molecular dynamics [22,23] and Car-Parrinello [24,25] methods. Therefore, one has to use classical simulation methods with appropriately tuned interaction potentials [26,27].…”