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 reaction path indicates that only basic defect sites such as neutral and charged O vacancies (F and F+ centers) located at the MgO terraces can activate supported Pd atoms for this process. [on SciFinder(R)]     «

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...     »

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 activation of supported metal atoms in acetylene cyclotrimerization on Pd1/MgO) F-centers (F+ selectivity of surface defects for activation of supported metal atoms in acetylene cyclotrimerization on Pd1/MgO) Desorption (benzene selectivity of surface defects for activation of supported metal atoms in acetylene cyclotrimerization on Pd1/MgO) Density functional theory (cluster model selectivity of surface defects for activation of supported metal atoms in acetylene cyclotrimerization on Pd1/MgO) Molecular structure (optimized selectivity of surface defects for activation of supported metal atoms in acetylene cyclotrimerization on Pd1/MgO) Adsorption Catalyst supports Clusters Complexation Cyclotrimerization Cyclotrimerization catalysts F-centers Hartree-Fock method Local density approximation Potential barrier Potential energy hypersurface Surface defects Surface reaction Transition state structure (selectivity of surface defects for activation of supported metal atoms in acetylene cyclotrimerization on Pd1/MgO) Reaction mechanism (surface selectivity of surface defects for activation of supported metal atoms in acetylene cyclotrimerization on Pd1/MgO) selectivity surface activation supported metal catalyst acetylene cyclotrimerization palladium magnesium oxide MO     «

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...     »

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 (Benzene) Role: FMU (Formation, unclassified), PEP (Physical, engineering or chemical process), PRP (Properties), PYP (Physical process), FORM (Formation, nonpreparative), PROC (Process) (desorption; selectivity of surface defects for activation of supported metal atoms in acetylene cyclotrimerization on Pd1/MgO); 7440-05-3 (Palladium) 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) (selectivity of surface defects for activation of supported metal atoms in acetylene cyclotrimerization on Pd1/MgO); 74-86-2 (Acetylene) Role: CPS (Chemical process), PEP (Physical, engineering or chemical process), PRP (Properties), RCT (Reactant), PROC (Process), RACT (Reactant or reagent) (selectivity of surface defects for activation of supported metal atoms in acetylene cyclotrimerization on Pd1/MgO)     «

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 (...     »