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Titel:

Selectivity of Surface Defects for the Activation of Supported Metal Atoms: Acetylene Cyclotrimerization on Pd1/MgO

Autor(en):
Ferrari, Anna Maria; Giordano, Livia; Pacchioni, Gianfranco; Abbet, Stephane; Heiz, Ueli
Abstract:
The authors report on the results of d. functional cluster model calcns. on thermodynamical and kinetical aspects of the acetylene cyclotrimerization reaction occurring on single Pd atoms deposited with soft-landing techniques on MgO(100) thin films. The different elementary steps of the reaction as well as the transition states involved were studied in detail for Pd atoms adsorbed on different sites of MgO to understand the role of the substrate in this reaction. The anal. of the complete react...     »
Stichworte:
Density functional theory (B3LYP selectivity of surface defects for activation of supported metal atoms in acetylene cyclotrimerization on Pd1/MgO) Density functional theory (BP selectivity of surface defects for activation of supported metal atoms in acetylene cyclotrimerization on Pd1/MgO) Bronsted LFER (Bronsted-Evans-Polanyi selectivity of surface defects for activation of supported metal atoms in acetylene cyclotrimerization on Pd1/MgO) Cluster model (DFT selectivity of surface defects for...     »
Kongresstitel:
CAN 136:325144 22-5 Physical Organic Chemistry Dipartimento di Chimica, IFM, Universita di Torino, Turin, Italy. Journal 1089-5647 1309-48-4 (Magnesium oxide (MgO)) Role: CAT (Catalyst use), CPS (Chemical process), PEP (Physical, engineering or chemical process), PRP (Properties), RCT (Reactant), PROC (Process), USES (Uses), RACT (Reactant or reagent) (catalyst support; selectivity of surface defects for activation of supported metal atoms in acetylene cyclotrimerization on Pd1/MgO); 71-43-2 (...     »
Zeitschriftentitel:
J. Phys. Chem. B
Jahr:
2002
Band / Volume:
106
Heft / Issue:
12
Seitenangaben Beitrag:
3173-3181
Volltext / DOI:
doi:10.1021/jp013766+
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