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

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


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.


Adsorption Phenylacetylene Semihydrogenation Nanoparticles Palladium DFT 



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

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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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