Quantum chemical study of H2 adsorption on Pd21 cluster

Quantum chemical study of H2 adsorption on Pd21 cluster

Modeling of the interaction of an H 2 molecule with the surface of the Pd 21 cluster in different spin states was performed using the DFT/PBE scalar relativistic approximation. The spin multiplicity of the system significantly affects the mechanism of adsorption, its parameters, and migration of hyd...

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Veröffentlicht in:Russian chemical bulletin 2017-03, Vol.66 (3), p.395-400
Hauptverfasser: Shamsiev, R. S., Danilov, F. O.
Format: Artikel
Sprache:eng
Schlagworte:
Adsorption
Chemistry
Chemistry and Materials Science
Chemistry/Food Science
Clusters
Full Articles
Hydrogen atoms
Inorganic Chemistry
Organic Chemistry
Quantum chemistry
Surface chemistry
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Zusammenfassung:Modeling of the interaction of an H 2 molecule with the surface of the Pd 21 cluster in different spin states was performed using the DFT/PBE scalar relativistic approximation. The spin multiplicity of the system significantly affects the mechanism of adsorption, its parameters, and migration of hydrogen atoms. The H atoms can migrate over the cluster surface with low barriers (1.6 kcal mol –1 ). The complex with C 2v symmetry, wherein the H atoms occupy adjacent fcc sites, is the most energetically stable.
ISSN:1066-5285
1573-9171
DOI:10.1007/s11172-017-1746-3