Miniature physical sphere-in-contact models of heterogeneous catalysts and metal nanoparticles

Zeinalipour-Yazdi, Constantinos D. and Pullman, David P. (2023) Miniature physical sphere-in-contact models of heterogeneous catalysts and metal nanoparticles. Journal of Molecular Modeling, 29 (10). ISSN 1610-2940

Abstract

Physical molecular models have played a fundamental role in the understanding of chemical reactions on heterogeneous catalysts and on metal nanoparticles. To date, these physical models have been based on separate models of the metal nanoparticle (NP) or surface and of the substrate and the molecular structure of reactant and product adsorbates and their intermediates. In this paper, we try to provide a new miniature physical molecular model, the sphere-in-contact model of heterogeneous catalysts and metal nanoparticles that can build inexpensive, small and efficient molecular models that can be transported or shipped easily and that depict the chemical reaction as a whole, showing reactants, intermediates, products, the metal nanoparticle bound to the substrate which can give information about a reaction mechanism. These models reveal that there are certain rules with respect to the kind of sites you observe at the metal NP interface with the support by small movement of the nanoparticle.

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Official URL:	https://doi.org/10.1007/s00894-023-05721-2
Item Type:	Article
Depositing User:	Constantinos Zeinalipour
Date Deposited:	18 Sep 2023 07:47
Last Modified:	26 Oct 2023 11:11
URI:	https://nul.repository.guildhe.ac.uk/id/eprint/1057

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