Laboratoire de réactivité de surface

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  • 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⟩

  • Article dans une revue

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⟩

  • Article dans une revue

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⟩

  • 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⟩

  • Article dans une revue

Adsorption of a chiral modifier on an oxide surface: Chemical nature of tartaric acid on rutile TiO2 (110)

E. Meriggio, R. Lazzari, S. Chenot, P. David, C. Methivier, X. Carrier, G. Cabailh, V. Humblot

Tartaric acid (TA) is one of the most known chiral modifier used in heterogeneous enantioselective catalysis and understanding how it interacts with oxide supports is of significant importance for the design of efficient supported metal catalysts. This work presents a detailed surface science…

Applied Surface Science, 2019, 493, pp.1134-1141. ⟨10.1016/j.apsusc.2019.07.143⟩. ⟨hal-02340234⟩

  • Article dans une revue

Selective Hydrogenation of 1,3-Butadiene in the Presence of an Excess of Alkenes over Supported Bimetallic Gold-Palladium Catalysts

Antoine Hugon, Laurent Delannoy, Jean-Marc Krafft, Catherine Louis

Supported Au catalysts modified by the addition of low amount of Pd (Au/Pd atomic ratio >= 10), prepared by either codeposition-precipitation (DP) or coimpregnation in excess of solution (IES), result in the formation of bimetallic Au Pd particles that promote the selective hydrogenation of…

Journal of Physical Chemistry C, 2010, 114 (24), pp.10823-10835. ⟨10.1021/jp100479b⟩. ⟨hal-00604724⟩

  • Article dans une revue

Palladium loaded BEA zeolites as efficient catalysts for aqueous-phase diclofenac hydrodechlorination

Bartosz Zawadzki, Emil Kowalewski, Monika Asztemborska, Krzysztof Matus, Sandra Casale, Stanislaw Dzwigaj, Anna Śrębowata

Herein the catalytic performance of two 1 wt% Pd loaded BEA zeolites with Si/Al ratio of 19 and 1300 were investigated for the aqueous phase hydrodechlorination (HDC) of diclofenac, the latter compound a prevalent nonsteroidal anti-inflammatory drug. 1 wt%Pd/SiO2 and 1 wt%Pd/Al2O3 being commonly…

Catalysis Communications, 2020, 145, pp.106113. ⟨10.1016/j.catcom.2020.106113⟩. ⟨hal-03014314⟩

  • Article dans une revue

Photocatalytic Hydrogen Evolution Using Ni–Pd/TiO 2 : Correlation of Light Absorption, Charge-Carrier Dynamics, and Quantum Efficiency

Ana Luna, Diana Dragoe, Kunlei Wang, Patricia Beaunier, Ewa Kowalska, Bunsho Ohtani, Daniel Bahena Uribe, Miguel A. Valenzuela, Hynd Remita, Christophe Colbeau-Justin

TiO2 surface modification with bimetallic nano particles (NPs) has demonstrated to be a strategy to enhance the hydrogen generation via photocatalysis and to minimize the use of expensive noble metals. A better understanding of the role of bimetallic NPs is of crucial importance to design efficient…

Journal of Physical Chemistry C, 2017, 121 (26), pp.14302 - 14311. ⟨10.1021/acs.jpcc.7b01167⟩. ⟨hal-01652005⟩

  • 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⟩

  • Thèse

Design of plasmonic nanoparticles and their use for biotoxin immunosensing, Conception de nanoparticules plasmoniques et leur utilisation pour l'immunodétection d’une biotoxine

Lu Zhang

Staphylococcal enterotoxin A (SEA) produced by some Staphylococcus aureus strains is a major cause of food poising and especially represents the second cause of foodborne diseases in France. Plasmonic nanoparticles with unique optical properties are widely applied as transducers in biosensing…, L'entérotoxine A du staphylocoque (SEA) produite par certaines souches de Staphylococcus aureus est une cause majeure d'intoxication alimentaire et représente la deuxième cause de maladies d'origine alimentaire en France. Les nanoparticules (NPs) plasmoniques aux propriétés optiques…

Organic chemistry. Sorbonne Université; Nanyang Technological University (Singapour), 2018. English. ⟨NNT : 2018SORUS439⟩. ⟨tel-02890626⟩