• Article dans une revue

Interfacial Coordination Chemistry for Catalyst Preparation

Eric Marceau, Laurent Bonneviot, Stanislaw Dzwigaj, Jean-François Lambert, Catherine Louis, Xavier Carrier

The concept of interfacial coordination chemistry was one of the innovation for which Michel Che became internationally known during his tenure as full professor at the Université Pierre et Marie Curie. Isolated metal ions on oxide surfaces behave like coordination compounds to which the surface…

Journal of Catalysis, 2021, 396, pp.104-121. ⟨10.1016/j.jcat.2021.02.002⟩. ⟨hal-03279134⟩

• Article dans une revue

New Insights into the Structure and Degradation of Alizarin Lake Pigments: Input of the Surface Study Approach

Guanzheng Zhuang, Silvia Pedetti, Yoan Bourlier, Philippe Jonnard, Christophe Méthivier, Philippe Walter, Claire-Marie Pradier, Maguy Jaber

Alizarin (Az) lake is a typical example of madder lake pigments that are widely used in cultural heritages. Previous work focused on the complex formation in solution, theoretical models, and crystallized stoichiometric structures (Az/Al3+ = 1:1 or 2:1). However, the classical recipe for preparing…

Journal of Physical Chemistry C, 2020, 124 (23), pp.12370-12380. ⟨10.1021/acs.jpcc.0c00746⟩. ⟨hal-02887434⟩

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Unsupported shaped cobalt nanoparticles as efficient and recyclable catalysts for the solvent-free acceptorless dehydrogenation of alcohols

Arnaud Viola, Jennifer Péron, Kamila Kazmierczak, Marion Giraud, Carine Michel, Lorette Sicard, Noémie Perret, Patricia Beaunier, Mickaël Sicard, Michele Besson, Jean-Yves Piquemal

Oxidation of alcohols is a key-reaction for the valorization of biomass compounds, and green processes are preferred to avoid the use or production of toxic compounds. In this context, unsupported nanometer-sized catalysts have emerged as very promising materials for heterogeneous catalysis. In…

Catalysis Science & Technology, 2018, 8 (2), pp.562 - 572. ⟨10.1039/C7CY02089A⟩. ⟨hal-01744284⟩

• Article dans une revue

How Surface Hydroxyls Enhance MgO Reactivity in Basic Catalysis: The Case of Methylbutynol Conversion

Petitjean Hugo, Hazar Guesmi, Lauron-Pernot Hélène, Costentin Guylène, David Loffreda, Philippe Sautet, Françoise Delbecq

This combined experimental and theoretical study aims at understanding why surface hydroxyl groups may enhance catalytic reactivity of MgO surfaces in basic catalysis, whereas hydroxyls are weakly deprotonating groups. We investigated that reactivity enhancement in the catalytic conversion of 2-…

ACS Catalysis, 2014, 4 (11), pp.4004-4014. ⟨10.1021/cs5010807⟩. ⟨hal-01121971⟩

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Nanostructured and Spiky Gold Shell Growth on Magnetic Particles for SERS Applications

Erin Bedford, Christophe Méthivier, Claire-Marie Pradier, Frank Gu, Souhir Boujday

Nanomaterials, 2020, 10 (11), pp.2136. ⟨10.3390/nano10112136⟩. ⟨hal-03044569⟩

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Exploring the Reactivity of Framework Vanadium, Niobium, and Tantalum Sites in Zeolitic Materials Using DFT Reactivity Descriptors

Frederik Tielens

The acid-base properties of zeolites with group 5 transition metal framework sites are investigated, and a first step into the understanding of their acid/base and redox properties is undertaken using DFT reactivity descriptors. It is evidenced, using socialite as model system, that zeolites with…

Journal of Computational Chemistry, 2009, 30 (12), pp.1946-1951. ⟨10.1002/jcc.21192⟩. ⟨hal-01361363⟩

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Cation distributions on CoAl2O4 and Co2AlO4 spinels: pressure and temperature effects

R. Franco, Frederik Tielens, M. Calatayud, J. M. Recio

Structural, energetic and thermodynamic properties of CoAl2O4 and Co2AlO4 spinels are investigated using the density functional theory formalism. Thermal effects are incorporated by means of a non-empirical quasi-harmonic Debye-like model that allows us to study the influence of temperature on the…

High Pressure Research, 2008, 28 (4), pp.521-524. ⟨10.1080/08957950802489577⟩. ⟨hal-01361367⟩

• Communication dans un congrès

Glycine Interaction with Geminal and Vicinal Silanols

D. Costa, Frederik Tielens, L. Stievano, J-F. Lambert

A periodic DFT study of the adsorption of glycine on an amorphous silica surface is presented. It is shown that glycine adsorbs via a specific interaction with the geminal silanols. Geminal silanols are the most reactive sites for glycine adsorption and the adsorption on these sites is irreversible…

THEORY AND APPLICATIONS OF COMPUTATIONAL CHEMISTRY - 2008, 2009, Unknown, Unknown Region. pp.251-256. ⟨hal-01361359⟩

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Characterization of Two-Dimensional Chiral Self-Assemblies L- and D-Methionine on Au(111).

Vincent Humblot, Frederik Tielens, Noelia B. Luque, Harout Hampartsoumian, Christophe Méthivier, Claire-Marie Pradier

Langmuir, 2014, 30 (1), pp.203-212. ⟨10.1021/la404262m⟩. ⟨hal-01121198⟩

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Atomic level characterization and sulfur resistance of unsupported W2C during dibenzothiophene hydrodesulfurization. Classical kinetic simulation of the reaction

Marek Lewandowski, Agnieszka Szymanska-Kolasa, Céline Sayag, Patricia Beaunier, Gérald Djéga-Mariadassou

The stability of unsupported W2C tungsten carbide and its sulfur resistance during hydrodesulfurization (HDS) of dibenzothiophene (DBT) are a specificity of W2C. This material was characterized by X-ray diffraction, specific surface area measurements, HRTEM associated with EDS, lattice images,…

Applied Catalysis B: Environmental, 2014, 144, pp.750-759. ⟨10.1016/j.apcatb.2013.08.011⟩. ⟨hal-00960672⟩