• 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

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⟩

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On the detrimental effect of tungstates on the n-C10-SCR of NOx on Ag/g-Al2O3

Juliette Blanchard, Rachel P. Doherty, Hiu Ying Law, Christophe Méthivier, Cyril Thomas

The influence of the addition of W to Al2O3, promoted or not by Ag, on the n-C10 SCR of NOx was investigated. It was shown that the addition of W was detrimental to the n-C10 SCR reaction. Based on the NOx- TPD, the XPS and the n-C10 SCR measurements, it was concluded that the loss of activity…

Top. Catal., 2013, Springer Science+Business Media New York 2013, pp.134-139. ⟨10.1007/s11244-013-9942-3⟩. ⟨hal-01121204⟩

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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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Sensing the Charge State of Single Gold Nanoparticles via Work Function Measurements

Yingjie Zhang, Olivier Pluchery, Louis Caillard, Anne-Félicie Lamic-Humblot, Sandra Casale, Yves J. Chabal, Miquel Salmeron

Electrostatic interactions at the nanoscale can lead to novel properties and functionalities that bulk materials and devices do not have. Here we used Kelvin probe force microscopy (KPFM) to study the work function (WF) of gold nanoparticles (NPs) deposited on a Si wafer covered by a monolayer of…

Nano Letters, 2015, 15 (1), pp.51-55. ⟨10.1021/nl503782s⟩. ⟨hal-01120624⟩

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Elucidation of the low coverage chiral adsorption assembly of L-lysine on Cu(110) surface: A theoretical study

Frederik Tielens, Vincent Humblot, Claire-Marie Pradier

The adsorption of L-lysine on Cu(110) surface was studied using periodic DFT. The geometry is discussed in terms of the molecular electrostatic interactions, and electronic properties such as DOS. An STM image was simulated and compared with our recently obtained experimental results. Compelling…

Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 2008, 602 (5), pp.1032-1039. ⟨10.1016/j.susc.2007.12.033⟩. ⟨hal-01361368⟩

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Importance, features and uses of metal oxide catalysts in heterogeneous catalysis

Jacques C. Védrine

This short review paper aims at assembling the present state of the art of the multiuses of metal oxides in heterogeneous catalysis, concerning liquid and gaseous phases of the reactant mixtures on solid catalysts. It includes the description of the main types of metal oxide catalysts, of their…

Chinese Journal of Catalysis, 2019, 40 (11), pp.1627-1636. ⟨10.1016/S1872-2067(18)63162-6⟩. ⟨hal-02405087⟩

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Influence of the nature and environment of manganese in Mn-BEA zeolites on NO conversion in selective catalytic reduction with ammonia

Rafal Baran, L. Valentin, J.-M. Krafft, T. Grzybek, P. Glatzel, Stanislaw Dzwigaj

Manganese-containing BEA zeolites, MnxSiBEA (x = 1–4 wt %) and Mn(I.E.)AlBEA, were prepared by a two-step postsynthesis method and a conventional wet ion-exchange, respectively, and applied as catalysts in the selective catalytic reduction of NO with ammonia (NH3-SCR). The physicochemical analysis…

Physical Chemistry Chemical Physics, 2017, 176 (1), pp.229-233. ⟨10.1039/C7CP02096A⟩. ⟨hal-01527245⟩

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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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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⟩