Quantum chemical modeling of phenylacetylene and styrene adsorption over Pd21 cluster

The adsorption interaction of phenylacetylene and styrene molecules with the Pd 21 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 w...

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Bibliographic Details
Published in:Russian chemical bulletin 2017-03, Vol.66 (3), p.401-408
Main Authors: Shamsiev, R. S., Danilov, F. O., Morozova, T. A.
Format: Article
Language:English
Subjects:
Adsorption
Chemistry
Chemistry and Materials Science
Chemistry/Food Science
Clusters
Density functional theory
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Inorganic Chemistry
Organic Chemistry
Quantum chemistry
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Summary:The adsorption interaction of phenylacetylene and styrene molecules with the Pd 21 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 Pd 21 both in the presence and in the absence of pre-adsorbed hydrogen is thermodynamically more preferable.
ISSN:1066-5285
1573-9171
DOI:10.1007/s11172-017-1747-2