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

In the present work, we study the adsorption of different monomolecular species on nanoparticles with different sizes and geometries using a grand canonical Monte Carlo method. These species are characterized by repulsive lateral interactions between themselves, as takes place in the case of the ads...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2016-06, Vol.18 (21), p.1461-14618
Main Authors: Pinto, O. A, López de Mishima, B. A, Leiva, E. P. M, Oviedo, O. A
Format: Article
Language:English
Subjects:
Adsorbates
Adsorption
Deposition
Mathematical analysis
Monte Carlo methods
Nanoparticles
Optimization
Surface chemistry
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Summary:In the present work, we study the adsorption of different monomolecular species on nanoparticles with different sizes and geometries using a grand canonical Monte Carlo method. These species are characterized by repulsive lateral interactions between themselves, as takes place in the case of the adsorption of partially charged atoms or molecules. Nanosize effects are analyzed in terms of adsorption on edge and facet sites. The energy minimization in these systems comes out as a complex conjugation of the repulsive lateral interactions between the adsorbates and the attractive interactions of the adsorbates with the nanoparticle. The phenomenon is analyzed as a function of the occurrence of different ordered structures being formed on the surface of the nanoparticle. We find that layers with different structures may coexist on different facets of the nanoparticle. Finally, a discussion of deposition on flat surfaces and in finite systems is given. In the present work, we study the adsorption of different monomolecular species on nanoparticles with different sizes and geometries using a grand canonical Monte Carlo method.
ISSN:1463-9076
1463-9084
DOI:10.1039/c6cp01236a