Preparation, characterization and performance of Pd/SiO2 catalyst for benzene catalytic hydrogenation

Boudjahem, Abdel-Ghani; Redjel, Afef; Mokrane, Tahar

doi:10.1016/j.jiec.2011.11.038

Cited by 44 publications

(12 citation statements)

References 51 publications

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“…Therefore, these clusters are used as advanced materials for electronic, optic, magnetic, heterogeneous catalysis and nanotechnology [5][6][7][8][9][10][11].…”

Section: Introductionmentioning

confidence: 99%

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Geometries, stabilities, electronic and magnetic properties of small Pd_nIr (n = 1–8) clusters from first-principles calculations

2013

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The geometrical structures, relative stabilities, electronic and magnetic properties of small Pd n Ir (n = 1-8) clusters have been systematically investigated using density functional theory at the B3PW91 level. The optimised geometries show that the lowest-energy structures of Pd n Ir clusters prefer a three-dimensional configuration. The relative stability of these clusters was examined by analysis of the binding energies per atom, fragmentation energies, the second-order difference of energies and the HOMO-LUMO energy gaps as a function of cluster size. The obtained results exhibit that the Pd 2 Ir, Pd 3 Ir and Pd 5 Ir clusters are more stable than their neighbouring clusters. The energy gap of the Pd 2 Ir cluster is the largest of all the clusters (2.258 eV). In addition, the charge transfers, vertical ionisation potentials, vertical electron affinities and chemical hardness were calculated and discussed. The magnetism calculations indicate that the total magnetic moment of Pd n Ir clusters is mainly localised on the iridium atom for Pd 1-6 Ir clusters. Meanwhile, the 5d orbital plays the key role in the magnetic moment of the iridium atom.

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“…Therefore, these clusters are used as advanced materials for electronic, optic, magnetic, heterogeneous catalysis and nanotechnology [5][6][7][8][9][10][11].…”

Section: Introductionmentioning

confidence: 99%

“…In recent years, a great number of experimental and theoretical works about pure and doped transition metal clusters were performed [10][11][12][13][14][15][16][17][18][19][20][21][22][23][24]. The transition metal clusters doped with other metal can strongly change the chemical and physical properties of the host clusters [12,13].…”

Section: Introductionmentioning

confidence: 99%

Geometries, stabilities, electronic and magnetic properties of small Pd_nIr (n = 1–8) clusters from first-principles calculations

2013

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“…Moreover, this reaction has also been used as model reaction in heterogeneous catalysis by metals where metal-support interactions are involved. 2,11 Further, the catalytic activity of these catalysts is strongly dependent on the metal loading. Only traces of cyclohexene were detected (#1 ppm).…”

Section: Catalytic Activitymentioning

confidence: 99%

“…[1][2][3][4][5] They also have been successfully used for hydrogen storage. [7][8][9][10][11][12] Their reactivity was found to be strongly inuenced by the nature of the support, the preparation method, the nature of the metal precursors, metal dispersion, calcination and temperature of pre-treatment. [7][8][9][10][11][12] Their reactivity was found to be strongly inuenced by the nature of the support, the preparation method, the nature of the metal precursors, metal dispersion, calcination and temperature of pre-treatment.…”

Section: Introductionmentioning

confidence: 99%

“…6 Therefore, many efforts and studies have been focused on the synthesis of supported metal nanoparticle catalysts in the past decade. 10,11,13,14 The method of preparation, in particular, plays a crucial role in the catalytic behavior of these systems. 10,11,13,14 The method of preparation, in particular, plays a crucial role in the catalytic behavior of these systems.…”

Section: Introductionmentioning

confidence: 99%

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Benzene hydrogenation over alumina-supported nickel nanoparticles prepared by polyol method

2016

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A new catalyst composed of Ni nanoparticles supported on alumina for the hydrogenation of benzene was synthesized by the ethylene glycol reduction method, and characterized by XRD, TEM, EDX, H 2chemisorption, and H 2 -TPD. The catalytic performances of the obtained materials have been tested in the gas-phase hydrogenation of benzene. Metal particles with a size range 2-29 nm were obtained. The metal dispersion was found to be strongly influenced by the metal loading. It was found to decrease significantly with increasing Ni loading in the catalysts. The H 2 -TPD study showed that the Ni//Al 2 O 3 catalysts stored hydrogen with amounts changing with the nickel particle size. Further, the results show that the support may also actively participate in the hydrogen storage through the formation of Hspillover species. All catalysts have been found to be active and selective in the hydrogenation of benzene. The catalytic activity of these catalysts was dependent on the metal loading, particle size of the metal and the stored hydrogen in the catalyst. NiEG-05 catalyst was found to exhibit higher specific rate during the hydrogenation reaction than the other catalysts. This is attributed to the active nickel sites on the catalyst surfaces, which increase with the decrease of the metal loading.a Calculated from H 2 adsorption. b The average particle size was calculated from the XRD analysis.This journal is

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Electronic and magnetic properties of small Rh_nCa (n = 1–9) clusters: A DFT study

Soltani

Boudjahem

Bettahar

2015

Int J of Quantum Chemistry

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The equilibrium geometries, relative stabilities, electronic and magnetic properties of small RhnCa (n = 1–9) clusters have been investigated by DFT calculations. The obtained results show that the three‐dimensional geometries are adopted for the lowest‐energy RhnCa clusters, and the doped Ca atom prefers locating on the surface of the cluster. Based on the analysis of the second‐order difference of energies, fragmentation energies and the HOMO‐LUMO energy gaps, we identify that the Rh4Ca, Rh6Ca, and Rh8Ca clusters are relatively more stable than their neighboring clusters, and the doping of Ca enhances the chemical reactivity of the pure Rhn clusters, suggesting that the RhnCa clusters can be used as nanocatalysts in many catalytic reactions. The magnetic moment for these clusters is mostly localized on the Rh atoms, and the doping Ca atom has no effect on the total magnetic moment of RhnCa clusters. The partial density of states, VIP, VEA, and η of these clusters in their ground‐state structures were also calculated and discussed. © 2015 Wiley Periodicals, Inc.

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Preparation, characterization and performance of Pd/SiO2 catalyst for benzene catalytic hydrogenation

Cited by 44 publications

References 51 publications

Geometries, stabilities, electronic and magnetic properties of small Pd_nIr (n = 1–8) clusters from first-principles calculations

Geometries, stabilities, electronic and magnetic properties of small Pd_nIr (n = 1–8) clusters from first-principles calculations

Benzene hydrogenation over alumina-supported nickel nanoparticles prepared by polyol method

Electronic and magnetic properties of small Rh_nCa (n = 1–9) clusters: A DFT study

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Preparation, characterization and performance of Pd/SiO2 catalyst for benzene catalytic hydrogenation

Cited by 44 publications

References 51 publications

Geometries, stabilities, electronic and magnetic properties of small PdnIr (n = 1–8) clusters from first-principles calculations

Geometries, stabilities, electronic and magnetic properties of small PdnIr (n = 1–8) clusters from first-principles calculations

Benzene hydrogenation over alumina-supported nickel nanoparticles prepared by polyol method

Electronic and magnetic properties of small RhnCa (n = 1–9) clusters: A DFT study

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Geometries, stabilities, electronic and magnetic properties of small Pd_nIr (n = 1–8) clusters from first-principles calculations

Geometries, stabilities, electronic and magnetic properties of small Pd_nIr (n = 1–8) clusters from first-principles calculations

Electronic and magnetic properties of small Rh_nCa (n = 1–9) clusters: A DFT study