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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

Characterization of Supported Vanadium Oxide Species on Silica: A Periodic DFT Investigation

Mazharul M. Islam, Dominique Costa, Monica Calatayud, Frederik Tielens

The geometry, energetic, and spectroscopic properties of molecular structures of silica-supported vanadium oxide catalysts are studied using periodic density functional calculations. Isolated vanadia units deposed on amorphous silica are modeled at low coverage, 0.44 atoms nm(-2). The models are…

Journal of Physical Chemistry C, 2009, 113 (24), pp.10740-10746. ⟨10.1021/jp902818m⟩. ⟨hal-01361362⟩

  • Article dans une revue

Exploring the reactivity of mixed omega-functionalized undecanethiol self-assembled monolayers - A DFT study

Frederik Tielens, Vincent Humblot, Claire-Marie Pradier

The reactive sites of self-assembled monolayers (SAM) formed by substituted thiolalkyl chains have been predicted in the case of the pure mercaptoundecane acid, for the pure mercaptoundecane alcohol, and the mixed 1:1 SAMs. The differences in reactivity between the different SAM domains (pure and…

International Journal of Quantum Chemistry, 2008, 108 (10), pp.1792-1795. ⟨10.1002/qua.21600⟩. ⟨hal-01361371⟩

  • Article dans une revue

Cysteine-montmorillonite composites for heavy metal cation complexation: A combined experimental and theoretical study

Khaled El Adraa, Thomas Georgelin, Jean-François Lambert, Farouk Jaber, Frederik Tielens, Maguy Jaber

Green composites based on montmorillonite (Mt) and cysteine, were prepared for heavy metal removal. A comparison between the adsorption properties of the resulting hybrid inorganic-organic materials and the pure montmorillonite was carried out for the following heavy metal cations Cd2+, Hg2+, Pb2…

Chemical Engineering Journal, 2017, 314, pp.406 - 417. ⟨10.1016/j.cej.2016.11.160⟩. ⟨hal-01490419⟩

  • 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

IR Operando Study of the Acetylene Effect on the NO Reduction Mechanism on Pd–Rh/CeO2–ZrO2 Three-Way Catalyst

T. Onfroy, O. Marie

The impact of acetylene on the NO reduction mechanism was investigated on a Pd–Rh/CeO2–ZrO2 catalyst. Temperature Program Reaction revealed that C2H2 has a detrimental effect on NO reduction by both H2 and CO. Stationary regime perturbed by C2H2 pulse at different temperatures showed that surface…

Topics in Catalysis, 2019, 62, pp.336-344. ⟨10.1007/s11244-018-1092-1⟩. ⟨hal-02019086⟩

  • Article dans une revue

Heteroaggregation and Selective Deposition for the Fine Design of Nanoarchitectured Bifunctional Catalysts: Application to Hydroisomerization

Olfa Ben Moussa, Lionel Tinat, Xiaojing Jin, Walid Baaziz, Olivier Durupthy, Celine Sayag, Juliette Blanchard

We successfully prepared bifunctional catalysts with the distance between metallic and acid sites tuned at the nanometer scale. Sols of β-zeolite nanoparticles were synthesized and mixed in optimized conditions with a γ-AlOOH boehmite suspension to yield alumina/zeolite aggregates with a nanometer…

ACS Catalysis, 2018, 8 (7), pp.6071-6078. ⟨10.1021/acscatal.8b01461⟩. ⟨hal-02160135⟩

  • 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⟩

  • Article dans une revue

The Pivotal Role of Catalysis in France: Selected Examples of Recent Advances and Future Prospects

Hélène Olivier-Bourbigou, Céline Chizallet, Franck Dumeignil, Pascal Fongarland, Christophe Geantet, Pascal Granger, Franck Launay, Axel Löfberg, Pascale Massiani, Françoise Maugé, Armelle Ouali, Anne-Cécile Roger, Yves Schuurman, Nathalie Tanchoux, Denis Uzio, Francois Jerome, Daniel Duprez, Catherine Pinel

The Review describes the most significant results achieved in France in the field of heterogeneous catalysis over the last 10 years and placed in the context of international research. The focus lies on the research conducted in French academic laboratories, often in close collaboration with…

ChemCatChem, 2017, 9 (12), pp.2029-2064. ⟨10.1002/cctc.201700426⟩. ⟨hal-01724417⟩

  • Article dans une revue

Recent development of heterogeneous catalysis in ring-opening, biocatalysis, and selective partial oxidation reactions on metal oxides

Ioana Fechete, Jacques C. Védrine

In this review article, we analyze the state of the art and future developments in three important domains of heterogeneous catalysis, namely ring opening, biocatalysis, and partial oxidation on metal oxides. After recollecting the scientific bases of each domain, we consider several examples, some…

Comptes Rendus. Chimie, 2018, 21 (3-4), pp.408 - 418. ⟨10.1016/j.crci.2017.12.005⟩. ⟨hal-01761420⟩