• 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

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⟩

• 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⟩

• 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

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⟩

• Article dans une revue

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⟩

• Thèse

Bio-inspired calcium phosphate mineralization through enzymatic approach, Minéralisation de phosphate de calcium d'inspiration biologique par approche enzymatique

Jihye Lee

Biomineralization of calcium phosphate (CaP) is the process by which some organism builds hard mineralized tissues, such as bone, enamel and calcified cartilage. This process is regulated through various physicochemical factors and biochemical reactions, involving particularly matrix vesicles (MVs…, La biominéralisation du phosphate de calcium (CaP) est le processus par lequel un organisme construit des tissus minéralisés durs, tels que l'os, l'émail et le cartilage calcifié. Ce processus est régulé par divers facteurs physico-chimiques et réactions biochimiques, impliquant en…

Inorganic chemistry. Sorbonne Université, 2023. English. ⟨NNT : 2023SORUS444⟩. ⟨tel-04404817⟩

• Article dans une revue

Self-Assembly of Fatty Acids on Hydroxylated Al Surface and Effects of Their Stability on Wettability and Nanoscale Organization

Irma Liascukiene, Marie Steffenhagen, Svajus J. Asadauskas, Jean-François Lambert, Jessem Landoulsi

The self-assembly of fatty acids (FA) on the surfaces of inorganic materials is a relevant way to control their wetting properties. While the mechanism of adsorption on model flat substrate is well described in the literature, interfacial processes remain poorly documented on nanostructured…

Langmuir, 2014, 30 (20), pp.5797-5807. ⟨10.1021/la404756y⟩. ⟨hal-01121646⟩

• Article dans une revue

A co-templating route to the synthesis of Cu SAPO STA-7, giving an active catalyst for the selective catalytic reduction of NO

A. Lorena Picone, Stewart J Warrender, Alexandra M Slawin, Daniel M Dawson, Sharon E Ashbrook, Paul A Wright, Stephen P Thompson, Lucia Gaberova, Philip L Llewellyn, Beatrice Moulin, Alexandre Vimont, Marco Daturi, Min Bum Park, Sam Kyung Sung, In-Sik Nam, Suk Bong Hong

Copper cyclam (cyclam = 1,4,8,11-tetraazacyclotetradecane) and tetraethylammonium (TEA(+)) act as co-templates for the hydrothermal crystallisation of the silicoaluminophosphate SAPO STA-7, as determined by UV-visible, ESR and solid-state MAS NMR spectroscopies, powder and single crystal X-ray…

Microporous and Mesoporous Materials, 2011, 146 (1-3), pp.36--47. ⟨hal-01840383⟩