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Published on: May 9, 2019
Adsorption of phenylacetylene and styrene on palladium surface: a DFT study
Ravshan S Shamsiev1, Eugene I Finkelshtein2
1Lomonosov Institute of Fine Chemical Technologies, Moscow Technological University, 86 Vernadsky Avenue, Moscow, Russian Federation, 119571. shamsiev.r@gmail.com.
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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