Laboratoire de réactivité de surface

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  • Article dans une revue

Dynamics of Hydration in Vanadia-Titania Catalysts at Low Loading: A Theoretical and Experimental Study

Anna E. Lewandowska, Monica Catalayud, Frederik Tielens, Miguel A. Banares

The hydration process of dehydrated vanadia-titania catalysts at low loading is investigated using periodic DFT calculations. We focus on the early stages of the hydration process of the vanadia-titania in order to shed light onto the structural and dynamical changes occurring at the molecular…

Journal of Physical Chemistry C, 2011, 115, pp.24133-24142. ⟨10.1021/jp204726b⟩. ⟨hal-00669737⟩

  • Article dans une revue

Cation redistribution upon dehydration of Na 58 Y faujasite zeolite: a joint neutron diffraction and molecular simulation study

Wilfried Louisfrema, Benjamin Rotenberg, Florence Porcher, Jean-Louis Paillaud, Pascale Massiani, Anne Boutin

Using neutron scattering and Monte Carlo simulation, we investigate the distribution of cations in Na58Y faujasite upon (de)hydration. We introduce a new method for the assignment of cations to specific sites in molecular simulations from their local environment. This allows us to bypass the need…

Molecular Simulation, 2015, 41 (16-17), pp.1371-1378. ⟨10.1080/08927022.2015.1027889⟩. ⟨hal-01284815⟩

  • Article dans une revue

Heterogeneous partial oxidation catalysis on metal oxides

Jacques C. Védrine, Ioana Fechete

This review paper presents an overview of heterogeneous selective ammoxidation and oxidative dehydrogenation (ODH) of light alkanes, particularly of ethane. The conversion of ethane to ethene is in great demand in the domestic and worldwide chemical industry. The review has been voluntarily…

Comptes Rendus. Chimie, 2016, 19 (10), pp.1203-1225. ⟨10.1016/j.crci.2015.09.021⟩. ⟨hal-01289317⟩

  • Chapitre d'ouvrage

Structure and Surface Study of Hydroxyapatite-Based Materials: Experimental and Computational Approaches

Guylène Costentin, Christophe Drouet, Fabrice Salles, Stéphanie Sarda

In addition to designing catalytic materials ever more active and selective, the emergence of new classes of greener catalysts remains very challenging. The apatite family system with hydroxyapatite (HA) structure appears as a good candidate for catalysis due to its eco-compatibility properties,…

Design and Applications of Hydroxyapatite-Based Catalysts, 2022, ⟨10.1002/9783527830190.ch3⟩. ⟨hal-03727861⟩

  • Article dans une revue

The role of organic additives in the synthesis of mesoporous aluminas and Ni/mesoporous alumina catalysts

Faiza Bentaleb, Eric Marceau

Mesoporous aluminas can be prepd. using org. additives as porogens even if these are not surfactants, as is the case for glucose. It is shown here that porosity arises from glucose entrapped in the material pptd. at the beginning of the synthesis, and subsequently caramelized. After impregnation by…

Studies in Surface Science and Catalysis, 2010, 175 (Scientific Bases for the Preparation of Heterogeneous Catalysts), pp.311-314. ⟨hal-00604700⟩

  • Article dans une revue

In Vitro Cytotoxicity and Transforming Potential of Industrial Carbon Dust (Fibers and Particles) in Syrian Hamster Embryo (SHE) Cells

C. Darne, F. Terzetti, C. Coulais, Jeanine Fournier, Y. Guichard, L. Gate, S. Binet

Carbon fibers have many applications, mainly in high-tech industries such as the aviation industry. Eleven carbon samples (fibers and particles) coming from an aeronautic group were tested for their cytotoxicity and carcinogenic potential using in vitro short-term assays in Syrian hamster embryo…

Annals of Occupational Hygiene, 2010, 54 (5), pp.532-544. ⟨10.1093/annhyg/meq012⟩. ⟨hal-00604711⟩

  • Article dans une revue

Structure of clean and hydrated alpha-Al2O3 (1(1)over-bar02) surfaces: implication on surface charge

Asma Tougerti, Christophe Methivier, Sylvain Cristol, Frederik Tielens, Michel Che, Xavier Carrier

Periodic DFT calculations coupled to a first-principle thermodynamic approach have allowed us to establish a surface phase diagram for the different terminations of the alpha-Al2O3 (1 (1) over bar 02) surface in various temperature and water pressure conditions. Theoretical results are compared…

Physical Chemistry Chemical Physics, 2011, 13 (14), pp.6531-6543. ⟨10.1039/c0cp01295e⟩. ⟨hal-00602953⟩

  • Article dans une revue

Influence of Coadsorbed Water and Alcohol Molecules on Isopropyl Alcohol Dehydration on γ-Alumina: Multiscale Modeling of Experimental Kinetic Profiles

Kim Larmier, Andre Nicolle, Céline Chizallet, Nicolas Cadran, Sylvie Maury, Anne-Félicie Lamic-Humblot, Eric Marceau, Hélène Lauron-Pernot

Successfully modeling the behavior of catalytic systems at different scales is a matter of importance not only for a fundamental understanding but also for a more rational design of catalysts and a more precise definition of the kinetic laws used as inputs in chemical engineering. We have developed…

ACS Catalysis, 2016, 6 (3), ⟨10.1021/acscatal.6b0008⟩. ⟨hal-01564196⟩

  • Article dans une revue

Identification and Distribution of Surface Ions in Low Coordination of CaO Powders with Photoluminescence Spectroscopy

Hugo Petitjean, Jean-Marc Krafft, Michel Che, Helene Lauron-Pernot, Guylene Costentin

Oxide ions in low coordination (O-LC(2-)) Play a major role in adsorption and catalysis properties of CaO powders. They also give specific photoluminescence features that could be used to characterize the distribution of these ions at the molecular level, but up to now, the photoluminescence of…

Journal of Physical Chemistry C, 2011, 115 (3), pp.751-756. ⟨10.1021/jp110193k⟩. ⟨hal-00602946⟩

  • Article dans une revue

Effect of postsynthesis preparation procedure on the state of copper in CuBEA zeolites and its catalytic properties in SCR of NO with NH3

Rafal Baran, Frederic Averseng, Dominik Wierzbicki, Karolina Chalupka, Jean-Marc Krafft, Teresa Grzybek, Stanislaw Dzwigaj

Copper-containing BEA zeolites, Cu2.0SiBEA and Cu2.0HAlBEA, with 2 wt % of Cu were prepared by a two-step postsynthesis method and a conventional wet impregnation, respectively. These zeolites were characterized by XRD, DR UV–vis, EPR, FTIR and TPR physicochemical techniques. The incorporation of…

Applied Catalysis A : General, 2016, 523 pp.332-342. ⟨10.1016/j.apcata.2016.06.008⟩. ⟨hal-01329581⟩