Françoise Delbecq

Université Claude Bernard Lyon 1

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Fabienne Fache

Institut de Recherches sur la Catalyse et l'Environnement de Lyon

P. Sautet

Institut de Recherches sur la Catalyse et l'Environnement de Lyon

Vincent Guiral

Institut de Recherches sur la Catalyse et l'Environnement de Lyon

M. Lemaire

Institut de Recherches sur la Catalyse et l'Environnement de Lyon

Zhi Liu

ShanghaiTech University

Y. Jugnet

Institut de Recherches sur la Catalyse et l'Environnement de Lyon

E. Ehret

Institut de Recherches sur la Catalyse et l'Environnement de Lyon

Céline Dupont

Université de Bourgogne

Maud Bernard

Université Claude Bernard Lyon 1

M. C. Bernard

Cooperative Institutions

Université Claude Bernard Lyon 1

Centre National de la Recherche Scientifique

Institut de Recherches sur la Catalyse et l'Environnement de Lyon

Laboratoire de Chimie

École Normale Supérieure de Lyon

Laboratoire de Chimie Théorique

Lawrence Berkeley National Laboratory

Laboratoire de Génie des Procédés Catalytiques

Catalyse

Institut de Chimie

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Optimisation de la structure de ligands en catalyse asymétrique

HAL (Le Centre pour la Communication Scientifique Directe) (1996)

M. Bernard Françoise Delbecq Fabienne Fache P. Sautet M. Lemaire

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Promoter Effect of Early Stage Grown Surface Oxides: A Near-Ambient-Pressure XPS Study of CO Oxidation on PtSn Bimetallics

The Journal of Physical Chemistry Letters (2012)

Y. Jugnet David Loffreda Céline Dupont Françoise Delbecq E. Ehret

The knowledge of the catalyst active phase on the atomic scale under realistic working conditions is the key for designing new and more efficient materials. In this context, the investigation of CO oxidation on the bimetallic Pt3Sn(111) surfaces by near-ambient-pressure X-ray photoelectron spectroscopy and density functional theory calculations illustrates how combining advanced methodologies allows the determination of the nature of the active phase. Starting from 300 K and 500 mTorr of oxygen, the progressive formation of surface oxides is observed with increasing temperature: SnO, PtO units first, and SnO2, PtO2 units afterward. For CO oxidation on the (2 × 2) surface, the activity gain is assigned to the build-up of ultrathin domains composed of SnO and SnO2 units. The formation of these early stage surface oxides is entirely supported by a density functional theory analysis. More generally, this study demonstrates how the catalyst surface oxidation and transformation can be better controlled by a relevant choice of environmental conditions.

Bimetallic strip

Ambient pressure

10.1021/jz301802g

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Catalytic asymmetric hydride transfer reduction of ketones with rhodium and chiral diamine lagands: approach of the active species structure by DFT calculations

HAL (Le Centre pour la Communication Scientifique Directe) (2000)

M. C. Bernard Françoise Delbecq P. Sautet Fabienne Fache M. Lemaire

Transfer hydrogenation

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Hydride Transfer Reduction of Carbonyls by a Rhodium(I) Complex: A Theoretical Study. 1. The Two-Step Mechanism

Organometallics (2000)

Vincent Guiral Françoise Delbecq Philippe Sautet

The two-step mechanism for the catalytic cycle of carbonyl reduction by a rhodium(I) hydride model complex, RhH(NH3)2(C2H4)2, was studied on the basis of DFT theoretical calculations. This assumed mechanism consists of the dissociation of a N−Rh bond on the hydride complex, the coordination of the carbonyl, followed by the hydride migration, the recoordination of the N-ligand, and finally the exchange of alkoxy ligands to give the desired alcohol. The cycle is terminated by the reverse reactions, acetone is eliminated, and the hydride complex is regenerated. Several substrates such as formaldehyde, acetone, and the experimentally used acetophenone were investigated as starting materials. Each postulated intermediate was confirmed to be a stationary point on the potential energy surface, and transition states were determined. The potential energy profile was found to be smooth without excessive activation barriers. The hydride migration and its reverse reaction (β-H transfer) are found to be the rate-determining steps.

Acetophenone

Catalytic cycle

10.1021/om990603n

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Structure of the Diamine−Rh(I) Precursor in the Asymmetric Hydride Transfer Reduction of Ketones: A Theoretical and Experimental Approach

Journal of the American Chemical Society (1998)

Maud Bernard Vincent Guiral Françoise Delbecq Fabienne Fache Philippe Sautet

The nature of the Rh−diamine precursor in the catalytic cycle of the asymmetric hydride transfer reduction of carbonyl compounds was examined by both theoretical and experimental approaches. On the one hand, calculations based on the DFT theory were performed on various [RhH(NH3)n(C2H4)4-n] complexes, in the trigonal bipyramidal (TBP) and square pyramidal (SP) forms. Their geometry has been fully optimized, and it was found that the only stable complex corresponds to n = 2 in a TBP form, with the ethylenes in the equatorial plane. On the other hand, mass analyses of the synthesized complexes showed that their composition was [Rh(COD)(diamine)]+ X- (X- = Cl- or PF6-). Several experiments were performed to study the influence of the ligand stoichiometry, the nature of the diene (cyclooctadiene (COD) or others). Finally, the two methods converged and proved that the active species contains only one diamine and one diene bound to the metal.

Diene

Stoichiometry

Ethylene diamine

10.1021/ja972988b

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Citations (70)