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

  • Ravshan S. Shamsiev
  • Eugene I. Finkelshtein
Original Paper
  • 67 Downloads
Part of the following topical collections:
  1. 11th European Conference on Theoretical and Computational Chemistry (EuCO-TCC 2017)

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.

Keywords

Adsorption Phenylacetylene Semihydrogenation Nanoparticles Palladium DFT 

Notes

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.

Supplementary material

894_2018_3685_MOESM1_ESM.pdf (3.5 mb)
ESM 1 (PDF 3568 kb)

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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2018

Authors and Affiliations

  1. 1.Lomonosov Institute of Fine Chemical TechnologiesMoscow Technological UniversityMoscowRussian Federation

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