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Adsorption of phenylacetylene and styrene on palladium surface: a DFT study

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Abstract

In this paper, a DFT study of phenylacetylene and styrene interactions with different surfaces ({111}, {100}, edge and corner) of Pd86 cluster was performed. The results obtained show that the interaction of phenylacetylene with Pd{111} or Pd{100} surfaces is stronger than that of styrene, but on the edges of Pd86 the adsorption of styrene is more preferable. The results agree with experimental observations, namely, with the nanoparticle size effect in the PhA semihydrogenation on Pd catalysts.

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Acknowledgements

This work was supported by the Russian Foundation for Basic Research (grant no. 16-33-60190 mol_a_dk). The research was carried out using the equipment of the shared research facilities of HPC computing resources at Lomonosov Moscow State University and the Joint Supercomputer Center of the Russian Academy of Sciences.

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Authors and Affiliations

  1. Lomonosov Institute of Fine Chemical Technologies, Moscow Technological University, 86 Vernadsky Avenue, Moscow, Russian Federation, 119571

    Ravshan S. Shamsiev & Eugene I. Finkelshtein

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  1. Ravshan S. Shamsiev
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  2. Eugene I. Finkelshtein
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Correspondence to Ravshan S. Shamsiev.

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This paper belongs to Topical Collection 11th European Conference on Theoretical and Computational Chemistry (EuCO-TCC 2017)

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Shamsiev, R.S., Finkelshtein, E.I. Adsorption of phenylacetylene and styrene on palladium surface: a DFT study. J Mol Model 24, 143 (2018). https://doi.org/10.1007/s00894-018-3685-9

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  • DOI: https://doi.org/10.1007/s00894-018-3685-9

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