Laboratoire de réactivité de surface

Publications du LRS

Publications HAL

Recherche Avancée

  • Article dans une revue

AuS and SH Bond Formation/Breaking during the Formation of Alkanethiol SAMs on Au(111): A Theoretical Study

Frederik Tielens, Elizabeth Santos

The bonding of propanethiol mols. on a Au(111) surface is studied using period DFT calcns. within the framework of the model for chem. bond breaking that was recently proposed. The S-H bond breaking and the Au-S bond formation are analyzed through the evolution of the d. of states. The energetics…

Journal of Physical Chemistry C, 2010, 114 (20), pp.9444-9452. ⟨10.1021/jp102036r⟩. ⟨hal-00604807⟩

  • Article dans une revue

The Formation of Gold Clusters Supported on Mesoporous Silica Material Surfaces: A Molecular Picture

A. Wojtaszek, I. Sobczak, M. Ziolek, Frederik Tielens

The interaction of gold particles with a silica surface is investigated using a combination of theor. and exptl. techniques. It is found that the physisorption strength of gold on silica decreases with increasing chloride concn. at the surface, with increasing cluster size, and with decreasing…

Journal of Physical Chemistry C, 2010, 114 (19), pp.9002-9007. ⟨10.1021/jp1012279⟩. ⟨hal-00604813⟩

  • Article dans une revue

Probing Acid Base Properties in Group V Aluminum Containing Zeolites

A. Wojtaszek, Maria Ziolek, Frederik Tielens

The stability and acid base properties of group V Al containing zeolites have been investigated using a combination of experiment and theory. Using periodic density functional theory for a systematic investigation on a series of model zeolites, it is shown that the XdO group is more stabilized for…

Journal of Physical Chemistry C, 2011, 116, pp.2462-2468. ⟨10.1021/jp208638k⟩. ⟨hal-00750009⟩

  • Article dans une revue

Characterization of zeolitic intraframework molybdenum sites

Gabriella Skara, Rafal Baran, Thomas Onfroy, Frank de Proft, Stanislaw Dzwigaj, Frederik Tielens

An integrated experimental and computational study was carried out on molybdenum loaded BEA zeolite in order to scrutinize the most stable state of the molybdenum site at various oxidation and hydration states. After a two-step post-synthetic process, the incorporation of Mo ions into the vacant T-…

Microporous and Mesoporous Materials, 2016, 225, pp.355-364. ⟨10.1016/j.micromeso.2015.11.062⟩. ⟨hal-01265851⟩

  • Article dans une revue

Exploring the reactivity of intraframework vanadium, niobium and tantalum sites in zeolitic materials using the molecular electrostatic potential

Frederik Tielens

The acid-base properties of group 5 zeolitic structures are discussed using the molecular electrostatic potential. The results point out that vanadium doped zeolites are less appropriate for electrophilic reactions, yielding minor basic character when they are compared with Nb or Ta doped zeolites…

Journal of Molecular Structure: THEOCHEM, 2009, 903 (1-3, SI), pp.23-27. ⟨10.1016/j.theochem.2008.09.045⟩. ⟨hal-01361358⟩

  • Article dans une revue

What do vanadium framework sites look like in redox model silicate zeolites?

Frederik Tielens, Monica Calatayud, Stanislaw Dzwigaj, Michel Che

Ab initio periodic DFT Calculations on the structural and energy properties of different model vanadium framework sites in vanadium-substituted zeolites containing sodalite cavities are presented and related to experimental FTIR measurements on V containing SiBEA zeolite. The vanadium framework…

Microporous and Mesoporous Materials, 2009, 119 (1-3), pp.137-143. ⟨10.1016/j.micromeso.2008.10.007⟩. ⟨hal-01361361⟩

  • Article dans une revue

Nature of vanadium species in V substituted zeolites: A combined experimental and theoretical study

M. Trejda, M. Ziolek, S. Dzwigaj, Frederik Tielens

The nature of vanadium species in V substituted zeolites is determined by combined experimental (XRD, FTIR, DR UV-vis) and theoretical (periodic DFT Calculations) Study. The introduction of V ions in lattice sites of SiBEA zeolite is evidenced by XRD and FTIR spectroscopy. The state of vanadium is…

Catalysis Today, 2008, 139 (3), pp.221-226. ⟨10.1016/j.cattod.2008.04.007⟩. ⟨hal-01361370⟩

  • Article dans une revue

Reactivity of gas-phase, crystal and supported V2O5 systems studied using density functional theory based reactivity indices

M. Calatayud, Frederik Tielens, F. de Proft

The existence of stable V2O5 compounds as gas-phase cluster, single crystal or as supported catalyst has motivated the present work aiming at characterizing the chemical reactivity of the different aggregated moieties. We apply the concepts of electrostatic potential and Fukui function, based on…

Chemical Physics Letters, 2008, 456 (1-3), pp.59-63. ⟨10.1016/j.cplett.2008.03.007⟩. ⟨hal-01361372⟩

  • Thèse

Investigation of the plate-impact method as a precursor of physical phenomena and chemical processes, L'étude de la méthode de l'impact par plaque comme précurseur des phénomènes physiques et des processus chimiques

Maya Mounir Daou

This manuscript aims at characterizing a new device based on a plate impact on a liquid surface to generate cavitation and evaluate its potential to induce chemical reactions. The device is composed of a reactor containing a liquid that a piston hits due to pressure difference. This impact…, Ce manuscrit a pour but d'étudier un nouveau dispositif générateur de cavitation dont le potentiel favorable à l'intensification de réactions chimiques est évalué. Ce dispositif est constitué d'une plaque mobile qui frappe un liquide contenu dans un réacteur. L'impact génère une…

Chemical and Process Engineering. Université Pierre et Marie Curie - Paris VI, 2017. English. ⟨NNT : 2017PA066245⟩. ⟨tel-01692697v2⟩

  • Thèse

Development of a microfluidic redox flow battery, Développement d'une batterie redox flow à puce microfluidique

Youssef Kharchouf

This thesis project integrates the two fields of microfluidic redox flow batteries and computation modelling. The first axis of research continues the investigation of the usability of Ionic Liquids as supporting electrolytes for microfluidic redox flow batteries due to their attractive properties…, Ce projet de thèse intègre les deux domaines des batteries à flux redox microfluidiques et de la modélisation numérique. Le premier axe de recherche poursuit l'examination de l'utilisabilité des Liquides Ioniques en tant qu'électrolytes supports pour les batteries redox flow…

Theoretical and/or physical chemistry. Sorbonne Université; Université Abdelmalek Essaâdi (Tétouan, Maroc), 2023. English. ⟨NNT : 2023SORUS651⟩. ⟨tel-04614271⟩