We studied the cyclotrimerization of acetylene on size-selected Pdn clusters (1 ≤ n ≤ 30) supported on thin MgO(100) films by thermal desorption and Fourier transform IR spectroscopy. Surprisingly, the prodn. of benzene is already obsd. on a single palladium atom at low temp. (300 K). Using d. functional theory (DFT) calcns. we show that free inert Pd atoms are activated by charge transfer from defect sites of the MgO substrate upon deposition. For larger clusters (7 ≤ n ≤ 30) benzene is addnl. produced at a temp. of 430 K and our results suggest the existence of a crit. ensemble of seven palladium atoms for this high-temp. reaction mechanism. [on SciFinder(R)]     «

We studied the cyclotrimerization of acetylene on size-selected Pdn clusters (1 ≤ n ≤ 30) supported on thin MgO(100) films by thermal desorption and Fourier transform IR spectroscopy. Surprisingly, the prodn. of benzene is already obsd. on a single palladium atom at low temp. (300 K). Using d. functional theory (DFT) calcns. we show that free inert Pd atoms are activated by charge transfer from defect sites of the MgO substrate upon deposition. For larger clusters (7 ≤ n ≤ 30) benzene is...     »

Density functional theory (LCGTO-DF cluster method acetylene cyclotrimerization on supported size-selected Pdn clusters (1 ≤ n ≤ 30) supported on thin MgO(100) films) Cyclotrimerization (acetylene cyclotrimerization on supported size-selected Pdn clusters (1 ≤ n ≤ 30)) Aromatization catalysts Cyclotrimerization catalysts (acetylene cyclotrimerization on supported size-selected Pdn clusters (1 ≤ n ≤ 30) supported on thin MgO(100) films) acetylene cyclotrimerization palladium cluster magnesium oxide mechanism benzene prepn     «

Density functional theory (LCGTO-DF cluster method acetylene cyclotrimerization on supported size-selected Pdn clusters (1 ≤ n ≤ 30) supported on thin MgO(100) films) Cyclotrimerization (acetylene cyclotrimerization on supported size-selected Pdn clusters (1 ≤ n ≤ 30)) Aromatization catalysts Cyclotrimerization catalysts (acetylene cyclotrimerization on supported size-selected Pdn clusters (1 ≤ n ≤ 30) supported on thin MgO(100) films) acetylene cyclotrimerization palladium cluster m...     »

CAN 132:307948 22-5 Physical Organic Chemistry Institut de Physique de la Matiere Condensee, Universite de Lausanne, Lausanne, Switz. Journal 0002-7863 1309-48-4 (Magnesium oxide (MgO)); 7440-05-3 (Palladium); 12596-93-9 (Palladium cluster (Pd2)); 62863-33-6 (Palladium, mol. (Pd13)); 66554-19-6 (Palladium, mol. (Pd6)); 118364-96-8 (Palladium, mol. (Pd3)); 126928-77-6 (Palladium, mol. (Pd5)); 150385-94-7 (Palladium, mol. (Pd7)); 150385-95-8 (Palladium, mol. (Pd8)); 151247-60-8 (Palladium, mol. (Pd20)); 266317-62-8 Role: CAT (Catalyst use), USES (Uses) (acetylene cyclotrimerization on supported size-selected Pdn clusters (1 ≤ n ≤ 30) supported on thin MgO(100) films); 74-86-2 (Acetylene) Role: PEP (Physical, engineering or chemical process), RCT (Reactant), PROC (Process), RACT (Reactant or reagent) (acetylene cyclotrimerization on supported size-selected Pdn clusters (1 ≤ n ≤ 30) supported on thin MgO(100) films); 71-43-2P (Benzene) Role: SPN (Synthetic preparation), PREP (Preparation) (acetylene cyclotrimerization on supported size-selected Pdn clusters (1 ≤ n ≤ 30) supported on thin MgO(100) films)     «

CAN 132:307948 22-5 Physical Organic Chemistry Institut de Physique de la Matiere Condensee, Universite de Lausanne, Lausanne, Switz. Journal 0002-7863 1309-48-4 (Magnesium oxide (MgO)); 7440-05-3 (Palladium); 12596-93-9 (Palladium cluster (Pd2)); 62863-33-6 (Palladium, mol. (Pd13)); 66554-19-6 (Palladium, mol. (Pd6)); 118364-96-8 (Palladium, mol. (Pd3)); 126928-77-6 (Palladium, mol. (Pd5)); 150385-94-7 (Palladium, mol. (Pd7)); 150385-95-8 (Palladium, mol. (Pd8)); 151247-60-8 (Palladium...     »