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

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Abstract

Context

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.

Methods

We have used in this study physical molecular models using the sphere-in-contact model. This is the first time such physical models are built for heterogeneous catalytic reactions and metal nanoparticles, and they are constructed out of spheres that fuse together when exposed to water.

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Data availability

The datasets generated during and/or analyzed during the current study are available from the author on reasonable request.

Code availability

No computational tools were used in this study.

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Acknowledgements

The authors would like to acknowledge the companies that offer the beads and template with which these models were built and Sir Prof. Richard Catlow for useful discussions.

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Authors and Affiliations

  1. Computing, Mathematics, Engineering and Natural Sciences, London, E1W 1LP, UK

    Constantinos D. Zeinalipour-Yazdi

  2. Department of Natural Sciences, Middlesex University, Hendon Campus, the Burroughs, London, NW4 4BT, UK

    Constantinos D. Zeinalipour-Yazdi

  3. Department of Chemistry and Biochemistry, San Diego State University, 5500 Campanile Road, San Diego, CA, 92182-1030, USA

    David P. Pullman

Authors
  1. Constantinos D. Zeinalipour-Yazdi
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  2. David P. Pullman
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Contributions

This study was conceived, designed by Dr. Constantinos Zeinalipour-Yazdi. Both DPP and CDZ collected the data. did the analysis of the models, and wrote the paper.

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Correspondence to Constantinos D. Zeinalipour-Yazdi.

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Zeinalipour-Yazdi, C.D., Pullman, D.P. Miniature physical sphere-in-contact models of heterogeneous catalysts and metal nanoparticles. J Mol Model 29, 312 (2023). https://doi.org/10.1007/s00894-023-05721-2

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  • DOI: https://doi.org/10.1007/s00894-023-05721-2

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