Theoretical modeling of the interaction of phenylacetylene and styrene molecules with Pd{111}
- Авторлар: Shamsiev R.1, Danilov F.1, Flid V.1, Shmidt E.2
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Мекемелер:
- 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
- Шығарылым: Том 66, № 12 (2017)
- Беттер: 2234-2240
- Бөлім: Full Article
- URL: https://journals.rcsi.science/1066-5285/article/view/241744
- DOI: https://doi.org/10.1007/s11172-017-2007-1
- ID: 241744
Дәйексөз келтіру
Аннотация
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.
Авторлар туралы
R. Shamsiev
Moscow Technological University (M. V. Lomonosov Institute of Fine Chemical Technologies)
Хат алмасуға жауапты Автор.
Email: Shamsiev.R@gmail.com
Ресей, 86 prosp. Vernadskogo, Moscow, 119571
F. Danilov
Moscow Technological University (M. V. Lomonosov Institute of Fine Chemical Technologies)
Email: Shamsiev.R@gmail.com
Ресей, 86 prosp. Vernadskogo, Moscow, 119571
V. Flid
Moscow Technological University (M. V. Lomonosov Institute of Fine Chemical Technologies)
Email: Shamsiev.R@gmail.com
Ресей, 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
Ресей, 1 ul. Favorskogo, Irkutsk, 664033