• Article dans une revue

Gold Grafted to Mesoporous Silica Surfaces, a Molecular Picture

A. Wojtaszek, I. Sobczak, M. Ziolek, Frederik Tielens

The adsorption of HAuCl(4), the typical precursor for gold grafting on metal oxide surfaces, is investigated on amorphous silica support. The adsorption of the precursor is investigated as a function of its chlorinated form, depending on the pH, using periodic DFT. The results are supported with…

Journal of Physical Chemistry C, 2009, 113 (31), pp.13855-13859. ⟨10.1021/jp9036815⟩. ⟨hal-01361364⟩

• Article dans une revue

Theoretical investigation of the inversion parameter in Co-3 (-) sAlsO4 (s=0-3) spinel structures

Frederik Tielens, M. Calatayud, R. Franco, J. M. Recio, J. Perez-Ramirez, C. Minot

The structural, energetic, and thermodynamic properties of the Co-3 (-) sAlsO4 (s = 0, 1, 2, and 3) crystal family are studied using periodic DFT calculations. We provide a quantitative discussion of the cation distribution effect on the cell parameter, the oxygen Wyckoff position, the interatomic…

Solid State Ionics, 2009, 180 (14-16), pp.1011-1016. ⟨10.1016/j.ssi.2009.03.023⟩. ⟨hal-01361360⟩

• Article dans une revue

Mn-analcime: Synthesis, characterization and application to cyclohexene oxidation

Amal Bejar, Semy Ben Chaabene, Maguy Jaber, Jean-François Lambert, Latifa Bergaoui

The hydrothermal synthesis of Mn-analcime was performed by mixing manganese(II) carbonate, silicic acid and aluminum nitrate in a basic medium in the 120–175 °C temperature range for 6–72 h. Different Mn/Al ratios were used. The obtained samples were characterized by powder XRD, N2 physical…

Microporous and Mesoporous Materials, 2014, 196, pp.158-164. ⟨10.1016/j.micromeso.2014.05.004⟩. ⟨hal-01121654⟩

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Molybdenum oxide model catalysts and vanadium phosphates as actual catalysts for understanding heterogeneous catalytic partial oxidation reactions: A contribution by Jean-Claude Volta

Jacques C. Védrine, Graham J. Hutchings, Christopher J. Kiely

This review summarises and expands part of the work that Jean Claude Volta carried out during his scientific career at the Institut de Recherches sur la Catalyse (IRC), CNRS, University of Lyon in France. The first part deals with the structure sensitivity of molybdenum oxide (MoO3) for oxidation…

Catalysis Today, 2013, 217, pp.57-64. ⟨10.1016/j.cattod.2013.01.004⟩. ⟨hal-01121661⟩

• Article dans une revue

A combined experimental and theoretical study of the simultaneous occupation of SIa and SI0 sites in fully dehydrated K-LSX

Hazar Guesmi, Pascale Massiani, Habiba Nouali, Jean-Louis Paillaud

In the case of fully potassium exchanged X and LSX faujasites, it was reported from a single crystal X-ray study on zeolite X and preliminary powder X-ray diffraction (PXRD) study on zeolite LSX that K+ ions can be found concomitantly in both sites I and I' with partial or full occupancy of…

Microporous and Mesoporous Materials, 2012, 159, pp.87-95. ⟨10.1016/j.micromeso.2012.04.011⟩. ⟨hal-01054894⟩

• Article dans une revue

Highly active composite TiO2-polypyrrole nanostructures for water and air depollution under visible light irradiation

Xiaojiao Yuan, Marek Kobylanski, Zhenpeng Cui, Jian Li, Patricia Beaunier, Diana Dragoe, Christophe Colbeau-Justin, Adriana Zaleska-Medynska, Hynd Remita

Journal of Environmental Chemical Engineering, 2020, 8 (5), pp.104178. ⟨10.1016/j.jece.2020.104178⟩. ⟨hal-03437337⟩

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New route toward nanosized crystalline metal borides with tuneable stoichiometry and variable morphologies

Guillaume Gouget, Patricia Beaunier, David Portehault, Clément Sanchez

Herein we highlight for the first time the ability to tune the stoichiometry of metal boride nanocrystals through nanoparticle synthesis in thermally stable inorganic molten salts. Two metal-boron systems are chosen as case studies: boron-poor nickel borides and boron-rich yttrium borides. We show…

Faraday Discussions, 2016, 191, pp.511 - 525. ⟨10.1039/C6FD00053C⟩. ⟨hal-01440776⟩

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Identification of Surface Basic Sites and Acid–Base Pairs of Hydroxyapatite

Sarah Diallo-Garcia, Manel Ben Osman, Jean-Marc Krafft, Sandra Casale, Cyril Thomas, Jun Kubo, Guylène Costentin

The Lewis and Brønsted basic properties of a stoichiometric hydroxyapatite (HAp) were investigated by infrared spectroscopy following the adsorption and desorption processes of a Lewis acidic molecule, CO2, and a Brønsted acidic molecule, C2H2. CO2 interacts with basic OH– and O2– of PO43– groups…

Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, 2014, 118 (24), pp.12744-12757. ⟨10.1021/jp500469x⟩. ⟨hal-01120667⟩

• Article dans une revue

Lewis acido-basic interactions between CO2 and MgO surface: DFT and DRIFT approaches

Damien Cornu, Hazar Guesmi, Jean-Marc Krafft, Hélène Lauron-Pernot

Combined experimental infrared (IR) and theoretical approaches have been carried out in an attempt to specify the actual structure of the CO2 species adsorbed on the magnesium oxide surface. The interaction of CO2 with regular sites of the MgO(100), (111) and (110) surfaces as well as MgO(100)…

Journal of Physical Chemistry C, 2012, 116 (11), pp.6645-6654. ⟨10.1021/jp211171t⟩. ⟨hal-01054618⟩

• Communication dans un congrès

Kinetic modeling of carbon dioxide valorization with epoxides

Viviana Contreras Moreno, Alain Ledoux, Lionel Estel, Rabah Azzouz, Vincent Levacher, Laurent Bischoff, Salim Derrouiche

International Congress on Green Process Engineering (GPE, 5, 2016), Jun 2016, Mont-Tremblant, Canada. ⟨hal-02389135⟩