• Thèse

Nanoparticles of Ni strongly embedded in porous silica : towards the design of efficient catalysts for lignin hydrogenolysis, Nanoparticules de Ni incorporées dans de la silice poreuse : vers la conception de catalyseurs efficaces pour l'hydrogénolyse de la lignine

Rita Raachini

Phenols may be obtained from lignin instead of petroleum. Here, improving lignin conversion by hydrogenolysis, while limiting side hydrogenation of produced phenols using nickel-based catalysts instead of noble metals, was our main concern. Porous materials made of highly dispersed nickel onto…, Les phénols peuvent être obtenus à partir de la lignine plutôt que du pétrole. Notre principale préoccupation était d’améliorer la conversion de la lignine par hydrogénolyse, tout en limitant l’hydrogénation des phénols produits en utilisant des catalyseurs à base de Ni au lieu de métaux nobles.…

Material chemistry. Sorbonne Université; Université Libanaise, 2023. English. ⟨NNT : 2023SORUS540⟩. ⟨tel-04457208⟩

• Article dans une revue

Bridging Hydroxyls on Anatase TiO$_2$ (101) by Water Dissociation in Oxygen Vacancies

Immad M Nadeem, George T Harrison, Axel Wilson, Chi L Pang, Jörg Zegenhagen, Geoff Thornton

Titanium dioxide is a promising candidate for photocatalytic H$_2$ fuel production, and understanding water splitting on TiO$_2$ surfaces is vital toward explaining and improving the generation of H$_2$. In this work, we electron irradiate anatase TiO$_2$ (101) at room temperature to create…

Journal of Physical Chemistry B, 2017, 122 (2), pp.834-839. ⟨10.1021/acs.jpcb.7b06955⟩. ⟨hal-04702398⟩

• 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⟩

• Article dans une revue

Towards metal free supported quaternary ammonium halides catalysts for an optimized cycloaddition of CO 2 onto styrene oxide

Miguel Alonso de La Peña, Matthieu Balas, Julie Kong, Richard Villanneau, Lorraine Christ, A. Tuel, Franck Launay

The present work reports on a large selection of porous siliceous materials functionalised by quaternary ammonium salts (QAS) with various pores structures, possible doping with Zn2+, and different ammonium salt substituents as well as halide counter-ions. After characterization by TGA, N2…

Catalysis science and Technology, 2024, 14 (5), pp.1305-1317. ⟨10.1039/d3cy01551c⟩. ⟨hal-04562849⟩

• Article dans une revue

Ready-to-be-addressed oxo-clusters: individualized, periodically organized and separated from the substrate

Juba Salhi, Jan Patrick Calupitan, Michele Mattera, David Montero, Antoine Miche, Régina Maruchenko, Anna Proust, Guillaume Izzet, David Kreher, Imad Arfaoui, Florence Volatron

The first periodically organized individual polyoxometalates: from long-scale range to single-molecule level characterizations.

Nanoscale, 2023, 32, ⟨10.1039/d3nr02649c⟩. ⟨hal-04180597⟩

• Article dans une revue

Probing acid-base sites in vanadium redox zeolites by DFT calculation and compared with FTIR results

Frederik Tielens, Stanislaw Dzwigaj

Ab initio periodic DFT calculations in combination with experimental FTIR of adsorption pyridine investigations have been used to study the acid-base properties of vanadium doped zeolite materials. It is evidenced that VO-H groups of V(V) and V(IV) framework sites are more acidic than SiO-H groups…

Catalysis Today, 2010, 152 (1-4), pp.66-69. ⟨10.1016/j.cattod.2009.09.006⟩. ⟨hal-00604806⟩

• Article dans une revue

A Molecular Picture of the Adsorption of Glycine in Mesoporous Silica through NMR Experiments Combined with DFT‑D Calculations

Nicolas Folliet, Christel Gervais, Dominique Costa, Guillaume Laurent, Florence Babonneau, Lorenzo Stievano, Jean-François Lambert, Frederik Tielens

The adsorption behavior of the amino acid glycine in mesoporous silica has been investigated using a combination of quantum chemical calculations and NMR spectroscopy experiments. Glycine adsorption on two representative sites of an amorphous silica surface, vicinal silanols and a silanol nest, was…

Journal of Physical Chemistry C, 2013, 117, pp.4104-4114. ⟨10.1021/jp312195a⟩. ⟨hal-00797997⟩

• Article dans une revue

Chromium sites in zeolite framework: Chromyl or chromium hydroxyl groups?

Frederik Tielens, Mazharul M. Islam, Gabriella Skara, F. de Proft, Tetsuya Shishido, Stanislaw Dzwigaj

A combined experimental and ab initio periodic DFT calculation on the structure and stability of different chromium-substituted zeolite models are presented. Experimental investigation by XRD, FT-IR and UV-vis show the presence of chromium in SiBEA zeolite. The favorable chromium sites are…

Microporous and Mesoporous Materials, 2012, 159, pp.66-73. ⟨10.1016/j.micromeso.2012.02.046⟩. ⟨hal-00744253⟩

• Article dans une revue

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⟩

• 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⟩