Theoretical modeling of the interaction of phenylacetylene and styrene molecules with Pd{111}

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 co...

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Veröffentlicht in:	Russian chemical bulletin 2017-12, Vol.66 (12), p.2234-2240
Hauptverfasser:	Shamsiev, R. S., Danilov, F. O., Flid, V. R., Shmidt, E. Yu
Format:	Artikel
Sprache:	eng
Schlagworte:	ACETYLENE ADSORPTION Atomic properties Chemistry Chemistry and Materials Science Chemistry/Food Science COMPLEXES DENSITY FUNCTIONAL METHOD FCC LATTICES Full Article HYDROGENATION Inorganic Chemistry INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY INTERACTIONS MOLECULES Organic Chemistry PALLADIUM SIMULATION STYRENE Surface chemistry SURFACES TOLAN
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container_issue	12
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container_title	Russian chemical bulletin
container_volume	66
creator	Shamsiev, R. S. Danilov, F. O. Flid, V. R. Shmidt, E. Yu
description	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.
doi_str_mv	10.1007/s11172-017-2007-1
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subjects	ACETYLENE ADSORPTION Atomic properties Chemistry Chemistry and Materials Science Chemistry/Food Science COMPLEXES DENSITY FUNCTIONAL METHOD FCC LATTICES Full Article HYDROGENATION Inorganic Chemistry INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY INTERACTIONS MOLECULES Organic Chemistry PALLADIUM SIMULATION STYRENE Surface chemistry SURFACES TOLAN
title	Theoretical modeling of the interaction of phenylacetylene and styrene molecules with Pd{111}
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