Theoretical modeling of the interaction of phenylacetylene and styrene molecules with Pd{111}
- Autores: Shamsiev R.1, Danilov F.1, Flid V.1, Shmidt E.2
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Afiliações:
- 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
- Edição: Volume 66, Nº 12 (2017)
- Páginas: 2234-2240
- Seção: Full Article
- URL: https://journals.rcsi.science/1066-5285/article/view/241744
- DOI: https://doi.org/10.1007/s11172-017-2007-1
- ID: 241744
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Resumo
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.
Sobre autores
R. Shamsiev
Moscow Technological University (M. V. Lomonosov Institute of Fine Chemical Technologies)
Autor responsável pela correspondência
Email: Shamsiev.R@gmail.com
Rússia, 86 prosp. Vernadskogo, Moscow, 119571
F. Danilov
Moscow Technological University (M. V. Lomonosov Institute of Fine Chemical Technologies)
Email: Shamsiev.R@gmail.com
Rússia, 86 prosp. Vernadskogo, Moscow, 119571
V. Flid
Moscow Technological University (M. V. Lomonosov Institute of Fine Chemical Technologies)
Email: Shamsiev.R@gmail.com
Rússia, 86 prosp. Vernadskogo, Moscow, 119571
E. Shmidt
A. E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences
Email: Shamsiev.R@gmail.com
Rússia, 1 ul. Favorskogo, Irkutsk, 664033