Theoretical modeling of the interaction of phenylacetylene and styrene molecules with Pd{111}
- Authors: Shamsiev R.S.1, Danilov F.O.1, Flid V.R.1, Shmidt E.Y.2
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Affiliations:
- Moscow Technological University (M. V. Lomonosov Institute of Fine Chemical Technologies)
- A. E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences
- Issue: Vol 66, No 12 (2017)
- Pages: 2234-2240
- Section: Full Article
- URL: https://journals.rcsi.science/1066-5285/article/view/241744
- DOI: https://doi.org/10.1007/s11172-017-2007-1
- ID: 241744
Cite item
Abstract
The DFT-PBE method was used to calculate the structural and energy characteristics of all possible adsorption complexes of phenylacetylene (PA) and styrene (St) molecules with the Pd{111} surface. According to the calculations, the acetylene group of the PA molecule in the energetically preferred complexes is bound to three or four Pd atoms and the plane of the phenyl ring is parallel to the Pd surface. In the case of deficiency of fcc sites, the phenyl ring of the PA molecule is displaced from the Pd{111} surface. The number of Pd atoms required for the compact adsorption of two PA molecules is the same as that for the adsorption of one St molecule.
About the authors
R. S. Shamsiev
Moscow Technological University (M. V. Lomonosov Institute of Fine Chemical Technologies)
Author for correspondence.
Email: Shamsiev.R@gmail.com
Russian Federation, 86 prosp. Vernadskogo, Moscow, 119571
F. O. Danilov
Moscow Technological University (M. V. Lomonosov Institute of Fine Chemical Technologies)
Email: Shamsiev.R@gmail.com
Russian Federation, 86 prosp. Vernadskogo, Moscow, 119571
V. R. Flid
Moscow Technological University (M. V. Lomonosov Institute of Fine Chemical Technologies)
Email: Shamsiev.R@gmail.com
Russian Federation, 86 prosp. Vernadskogo, Moscow, 119571
E. Yu. Shmidt
A. E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences
Email: Shamsiev.R@gmail.com
Russian Federation, 1 ul. Favorskogo, Irkutsk, 664033