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Autor(en):
Ferrari, Anna Maria; Giordano, Livia; Roesch, Notker; Heiz, Ulrich; Abbet, Stephane; Sanchez, Antonio; Pacchioni, Gianfranco 
Titel:
Role of Surface Defects in the Activation of Supported Metals: A Quantum-Chemical Study of Acetylene Cyclotrimerization on Pd1/MgO 
Abstract:
We report results of first principle d. functional calcns. on the catalytic activity of isolated Pd atoms deposited on different MgO surface sites. The reaction of interest is the cyclization of acetylene to benzene, 3C2H2 → C6H6. Exptl., it has been obsd. that the reaction is catalyzed by size-selected Pd clusters and that even a single Pd atom deposited on MgO is enough for the reaction to occur. In this theor. study we have analyzed in detail the role of the support. It is found that a gas-...    »
 
Stichworte:
Electron transfer (activation mechanism quantum-chem. study of acetylene cyclotrimerization on Pd1/MgO and the role of surface defects in the activation of supported metals) Adsorption enthalpy (of Pd quantum-chem. study of acetylene cyclotrimerization on Pd1/MgO and the role of surface defects in the activation of supported metals) Electron density (on metal vs. acetylene activation quantum-chem. study of acetylene cyclotrimerization on Pd1/MgO and the role of surface defects in the activation...    »
 
Kongresstitel:
CAN 134:29051 22-5 Physical Organic Chemistry Dipartimento di Scienza dei Materiali, Universita Milano-Bicocca and Istituto Nazionale per la Fisica della Materia, Milan, Italy. Journal 1089-5647 7440-05-3 (Palladium) Role: CAT (Catalyst use), PEP (Physical, engineering or chemical process), PRP (Properties), RCT (Reactant), PROC (Process), USES (Uses), RACT (Reactant or reagent) (quantum-chem. study of acetylene cyclotrimerization on Pd1/MgO and the role of surface defects in the activation of s...    »
 
Zeitschriftentitel:
J. Phys. Chem. B 
Jahr:
2000 
Band / Volume:
104 
Heft / Issue:
45 
Seitenangaben Beitrag:
10612-10617