电邮这篇文章 Quantum chemical modeling of phenylacetylene and styrene adsorption over Pd21 cluster
- 作者: Shamsiev R.1, Danilov F.1, Morozova T.1
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隶属关系:
- Institute of Fine Chemical Technologies, Moscow Technological University
- 期: 卷 66, 编号 3 (2017)
- 页面: 401-408
- 栏目: Full Articles
- URL: https://journals.rcsi.science/1066-5285/article/view/240121
- DOI: https://doi.org/10.1007/s11172-017-1747-2
- ID: 240121
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详细
The adsorption interaction of phenylacetylene and styrene molecules with the Pd21 cluster was modeled in terms of the scalar relativistic approximation of the density functional theory (DFT/PBE). Various types of adsorption complexes were described, and their structural and energy characteristics were analyzed. The adsorption of phenylacetylene over Pd21 both in the presence and in the absence of pre-adsorbed hydrogen is thermodynamically more preferable.
作者简介
R. Shamsiev
Institute of Fine Chemical Technologies, Moscow Technological University
编辑信件的主要联系方式.
Email: Shamsiev.R@gmail.com
俄罗斯联邦, 86 prosp. Vernadskogo, Moscow, 119571
F. Danilov
Institute of Fine Chemical Technologies, Moscow Technological University
Email: Shamsiev.R@gmail.com
俄罗斯联邦, 86 prosp. Vernadskogo, Moscow, 119571
T. Morozova
Institute of Fine Chemical Technologies, Moscow Technological University
Email: Shamsiev.R@gmail.com
俄罗斯联邦, 86 prosp. Vernadskogo, Moscow, 119571
