• Article dans une revue

Stochastic Simulation and Single Events Kinetic Modeling: Application to Olefin Oligomerization

Javad Sharouzi, Denis Guillaume, Pierre Rouchon, Patrick da Costa

In order to handle a tractable network for complex reaction systems such as oligomerization, stochastic tools are applied to reduce the reaction mechanism. The particularity of this work is that quantitative single event kinetic modeling constants are used to generate a network which correctly…

Industrial and engineering chemistry research, 2008, pp.4308-4316. ⟨10.1021/ie071215l⟩. ⟨hal-00449235⟩

• Article dans une revue

Ab initio study of the hydroxylated surface of amorphous silica : a representative model.

Frederik Tielens, Christel Gervais, Jean François Lambert, Francesco Mauri, Dominique Costa

A new complete, representative model for the hydroxylated surface of amorphous silica is presented and characterized by means of periodic DFT calculations. This model accounts for the experimentally encountered ring size distribution, Si-O-Si and O-Si-O angles, silanols density, and distribution (…

Chemistry of Materials, 2008, 20 (10), pp.3336-3344. ⟨10.1021/cm8001173⟩. ⟨hal-00347955⟩

• Article dans une revue

Leucine on Silica: A Combined Experimental and Modeling Study of a System Relevant for Origins of Life, and the Role of Water Coadsorption

Hagop Abadian, Pauline Cornette, Dominique Costa, Alberto Mezzetti, Christel Gervais, Jean-François Lambert

Leucine on silica constitutes an interesting system from the point of view of origins of life studies since leucine coadsorbed on SiO2 together with glutamic acid can give rise to rather long linear polypeptides upon activation. It is also an ideal system to test methods of molecular…

Langmuir, 2022, 38 (26), pp.8038-8053. ⟨10.1021/acs.langmuir.2c00841⟩. ⟨hal-03857982⟩

• Article dans une revue

A systematic study of the interactions between chemical partners (metal, ligands, counterion and support) involved in the design of Al2O3-supported nickel catalysts from diamine-Ni(II) chelates

Axel Löfberg, Fabien Négrier, Eric Marceau, Michel Che, Jean-Marc Giraudon, Léon Gengembre

Journal of Physical Chemistry B, 2005, 109, pp.2836-2845. ⟨10.1021/jp0403745⟩. ⟨hal-00082980⟩

• Article dans une revue

On the reactivity of NO/N2 mixtures with aluminum surfaces: a combined PM-IRRAS and QCM investigation

Aude Delebecque, Cyril Thomas, Claire-Marie Pradier, Christophe Methivier, Hervé Paoli, Martine Carré, Eric Coffre

Abstract. The interaction of NO, and the further reactivity of oxygen, with water-passivated aluminum surfaces are investigated for the first time by in situ Polarization Modulation Infrared Reflexion Absorption Spectroscopy (PM-IRRAS) coupled with Quartz Crystal Microbalance (QCM). Chemical and…

Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 2007, 602, pp.283-290. ⟨10.1016/j.susc.2007.10.035⟩. ⟨hal-00202695⟩

• Article dans une revue

Influence of the nature of the reducible support on CO oxidation kinetics of supported Rhd+ catalysts: SnO2 versus Ce0.68Zr0.32O2

Céline Fontaine-Gautrelet, Cyril Thomas, Gérald Djéga-Mariadassou

CO-O2 kinetics was studied on Rh(0.3wt%)/SnO2 and compared with that reported previously on Rh/Ce0.68Zr0.32O2. The lower oxygen mobility on SnO2 and the stronger bonding of CO with the RhΔ+ sites of Rh/SnO2, are suggested to account for the lower CO oxidation activity of Rh/SnO2 compared with that…

Topics in Catalysis, 2007, 42-43, pp.363-366. ⟨10.1007/s11244-007-0206-y⟩. ⟨hal-00157011⟩

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A Study of Cobalt Speciation in Co/Al2O3 Catalysts Prepared from Solutions of Cobalt-Ethylenediamine Complexes

François Dumond, Eric Marceau, Michel Che

The thermal reduction of Co/Al2O3 catalysts prepared by impregnation of Co(II) nitrate generally leads to migration of cobalt ions into alumina with formation of cobalt aluminate. In order to prevent the latter, it is attempted to reduce cobalt by decomposition of supported precursor salts…

Journal of Physical Chemistry C, 2007, 111 (12), pp.4780-4789. ⟨10.1021/jp067781w⟩. ⟨hal-00143721⟩

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From Al2O3-supported Ni(II)-ethylenediamine Complexes to CO Hydrogenation Catalysts: Importance of the Hydrogen Post-treatment Evidenced by XPS

Fabien Négrier, Eric Marceau, Michel Che, Jean-Marc Giraudon, Léon Gengembre, Axel Löfberg

Ni (7 wt%)/Al2O3 catalysts prepared by decomposition of Ni(II)-ethylenediamine complexes in inert atmosphere initially contain a mixture of metallic and oxidized nickel. X-ray photoelectron spectroscopy shows that after a hydrogen treatment at 500°C, the system contains more metallic nickel than…

Catalysis Letters, 2008, 124, pp.18..23. ⟨10.1007/s10562-008-9514-5⟩. ⟨hal-00308479⟩

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Electrospray ion beam deposition of small peptides on solid surfaces: A molecular level description of the glutathione/copper interface

C. Méthivier, P. Cornette, D. Costa, J. Landoulsi

Applied Surface Science, 2023, 612, pp.155895. ⟨10.1016/j.apsusc.2022.155895⟩. ⟨hal-05755836⟩

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On the physical properties of mixtures of nitrate salts and protic ionic liquids

Pablo Vallet, Silvia Bouzón-Capelo, Trinidad Méndez-Morales, Víctor Gómez-González, Yago Arosa, Raúl de La Fuente, Elena López-Lago, Julio Rodríguez, Luis Gallego, Juan Parajó, Josefa Salgado, Mireille Turmine, Luisa Segade, Oscar Cabeza, Luis Varela

We report a systematic study of the effect of salt concentration and its cation valence on several equilibrium and transport properties of mixtures of the model protic ionic liquid ethylammonium nitrate with monovalent (LiNO3), divalent (Mg(NO3)2 and Ca(NO3)2), and trivalent (Al(NO3)3) salts. These…

Journal of Molecular Liquids, 2022, 350, ⟨10.1016/j.molliq.2022.118483⟩. ⟨hal-03617221⟩