A5067880649- Advanced Chemical Physics Studies
- Catalytic Processes in Materials Science
- Astrophysics and Star Formation Studies
- Catalysis and Oxidation Reactions
- Molecular Junctions and Nanostructures
- Molecular Spectroscopy and Structure
- Electronic and Structural Properties of Oxides
- Gas Sensing Nanomaterials and Sensors
- ZnO doping and properties
- Astro and Planetary Science
- nanoparticles nucleation surface interactions
- Atmospheric Ozone and Climate
- Inorganic Fluorides and Related Compounds
- Semiconductor materials and devices
- Atmospheric chemistry and aerosols
- Electrocatalysts for Energy Conversion
- Carbon Nanotubes in Composites
- Advanced Photocatalysis Techniques
- Inorganic Chemistry and Materials
- Ammonia Synthesis and Nitrogen Reduction
- Superconductivity in MgB2 and Alloys
- Porphyrin and Phthalocyanine Chemistry
- Graphene research and applications
- Chemical and Physical Properties of Materials
- Hydrogen Storage and Materials
Laboratoire de Chimie Théorique
2015-2025
Centre National de la Recherche Scientifique
2014-2025
Sorbonne Université
2014-2025
Délégation Paris 6
2016
City University of Hong Kong
2009
Université Paris Cité
2003-2007
Universitat de Barcelona
1998-2000
Universitat Rovira i Virgili
1998-2000
Molecular oxygen has been detected in the coma of comet 67P/Churyumov-Gerasimenko with abundances 1-10% range by ROSINA-DFMS instrument on board Rosetta spacecraft. Here we find that radiolysis icy grains low-density environments such as presolar cloud may induce production large amounts molecular oxygen. We also show can be efficiently trapped clathrates formed protosolar nebula, and its incorporation crystalline ice is highly implausible because this would imply much larger Ar N2 than...
Slab and cluster model spin-polarized calculations have been carried out to study various properties of isolated first-row transition metal atoms adsorbed on the anionic sites regular MgO(100) surface. The calculated adsorption energies follow trend cohesive energies, indicating that changes in metal-support metal-metal interactions along series are dominated by atomic properties. In all cases, except for Ni at generalized gradient approximation level, number unpaired electron is maintained...
The precise tailoring of the atomic architecture 2D carbon-based materials, which results in modulation their physical properties, promises to open new pathways for design technological devices electronics, spintronics, and energy storage. High-pressure conditions can lead synthesis complex materials starting from multi-layer graphene, often relying on chemical transformations at interface between carbon pressure-transmitting media like water or alcohol. Unfortunately, experimental...
The precise tailoring of the atomic architecture 2D carbon-based materials, which results in modulation their physical properties, promises to open new pathways for design technological devices electronics, spintronics and energy storage. High-pressure conditions can lead synthesis complex materials starting from multi-layer graphene, often relying on chemical transformations at interface between carbon pressure-transmitting media like water or alcohol. Unfortunately, experimental...
We propose a theoretical model for photocatalytic processes on titanium dioxide, described by its most stable phase and surface, rutile-TiO2(110). The excitation induced light promotes electrons from the valence band to conduction band. In this context, one important requirement is having correct value of magnitude electronic gap. use GGA+U or LDA+U functional with an appropriate U allows this. correction has little consequence adsorption strength itself TiO2(110) surface. For ground state,...
Context. All but one complex organic molecule (COM) detected so far in the interstellar medium (ISM) are achiral; propylene oxide (c-C 2 H 3 O)-CH is only exception to this. Finding other chiral species a priority for astrobiology progress understanding of emergence life. Whatever conditions their formation, i.e., gas phase or grain chemistry, detection relies on rotational spectra. This means that, if adsorbed after formation directly formed icy grains, these COMs must escape as free flyers...
Water ice plays an important role in reactions taking place on the surface of interstellar grains, ranging from catalytic effects that reduce reaction barrier heights to stabilize products and intermediates formed, or favor one pathway over another.
The present study is devoted to atomic adsorption of Ni on MgO (100) surface and focuses the magnetic moment adsorbed in initial phase metal deposition. Both cluster periodic slab models lead same description, i.e., they show an almost degeneracy nonmagnetic states. However, total energy related properties are strongly dependent computational method chosen. At variance with large difference for calculated heats adsorption, optimized values Ni–O distances remarkably close: 1.8–1.9 Å singlet...
We provide a comprehensive investigation of the adsorption tertiary amine molecule, triethylamine (TEA, N(CH2CH3)3), on Si(001)-(2 × 1) surface at room temperature (RT), using real-time synchrotron radiation X-ray photoemission (XPS) and scanning tunneling microscopy (STM), in combination with density functional theory (DFT) calculations. Real-time XPS measurements point to two consecutive reactions, first one leading formation dative adduct, second conversion latter into dissociated adduct...
We have performed density functional theory−generalized gradient approximation periodic calculations to study the formation of an oxygen vacancy on rutile-TiO2(110), rutile-SnO2(110), and MgO(100) surfaces assuming that removed O atom remains adsorbed in neighborhood (surface Schottky defect). The readsorption considerably reduces energetic cost vacancy. process differs from adsorption atomic a nondefective surface. In fact, regular surface binds oxide anion forms peroxo group, while reduced...
The interaction of carbon trioxide and carbonate on Pt(111) has been studied through the ab initio cluster model approach within Hartree−Fock hybrid density functional theory based methods. equilibrium geometry adsorbed CO3 CO32- are found to be very similar, suggesting that, once surface, both molecules lead same species but having different adsorption energies. This behavior is rationalized in terms cost−benefit arguments. analysis vibrational frequencies leads several important...
Almost 20% of the ~ 200 different species detected in interstellar and circumstellar media present a carbon atom linked to nitrogen by triple bond. Among these 37 molecules, 30 are nitrile R-CN compounds, remaining seven belonging isonitrile R-NC family. How behave presence grain surfaces is still an open question. In this contribution we investigate whether difference between functional groups may induce differences adsorption energies related isomers at grains nature morphologies. The...