| People | Locations | Statistics |
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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Vitillo, Jenny Grazia
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (21/21 displayed)
- 2018Understanding and Controlling the Dielectric Response of Metal–Organic Frameworkscitations
- 2018Time-resolved operando studies of carbon supported Pd nanoparticles under hydrogenation reactions by X-ray diffraction and absorptioncitations
- 2018On the structure of superbasic (MgO)n sites solvated in a faujasite zeolitecitations
- 2018Structure and Host–Guest Interactions of Perylene–Diimide Dyes in Zeolite L Nanochannelscitations
- 2017Core-Shell Structure of Palladium Hydride Nanoparticles Revealed by Combined X-ray Absorption Spectroscopy and X-ray Diffractioncitations
- 2014Evolution and reversibility of host/guest interactions with temperature changes in a methyl red@palygorskite polyfunctional hybrid nanocompositecitations
- 2012Evolution of host/guest interactions with heating in a palygorskite/methyl red (Maya Red) hybrid composite
- 2012Monolithic nanoporous-crystalline aerogels based on PPOcitations
- 2011Crystal structure refinement of a sepiolite/indigo Maya Blue pigment using molecular modelling and synchrotron diffractioncitations
- 2011Nanoporous crystalline phases of poly(2,6-dimethyl-1,4-phenylene)oxidecitations
- 2011Combined study of structural properties of metal-organic frameworks changing organic linkers and metal centers
- 2011Aerogels and polymorphism of isotactic poly(4-methyl-pentene-1)citations
- 2011Structure and thermodynamic properties of the NaMgH3 perovskitecitations
- 2011Structure-activity relationships of simple molecules adsorbed on MOF materials: in situ experiments vs. theory
- 2010Hydrogen adsorption by δ and ε crystalline phases of syndiotactic polystyrene aerogelscitations
- 2010Storage of hydrogen as a guest of a nanoporous polymeric crystalline phasecitations
- 2010Hydrogen adsorption by delta and epsilon crystalline phases of syndiotactic polystirene aerogelscitations
- 2009CO adsorption on CPO-27-Ni coordination polymer: spectroscopic features and interaction energycitations
- 2009CO adsorption on cpo-27-ni coordination polymercitations
- 2008Oriented TiO2 nanostructured pillar arrayscitations
- 2008Local structure of CPO-27-Ni metallorganic framework upon dehydration and coordination of NOcitations
Places of action
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article
On the structure of superbasic (MgO)n sites solvated in a faujasite zeolite
Abstract
We report the synthesis and characterisation of a HY/MgO zeolite/oxide nanocomposite material with high crystallinity and highly dispersed, highly basic MgO sites. Preparation was optimized in order to preserve sample crystallinity, to avoid the formation of mesoporosity and to minimize the formation of separate Mg-containing phases. These features were checked by means of electron microscopy, X-ray powder diffraction, porosimetry and IR spectroscopy. A highly dispersed material was obtained, comprising nanoclusters of magnesium oxide and hydroxide hosted by the microporous zeolite framework. The location and structure of the Mg-containing clusters have been studied by means of a combination of Rietveld refinement of XRPD data and high quality quantum mechanical simulations. The refinement has shown the presence of magnesium and oxygen atoms in the double six-membered ring cages, consistent with the presence of mononuclear Mg moieties. However, the composition and IR spectroscopy demonstrate that other Mg species must exist, likely located in the zeolite pores. In order to propose candidate structures for these species, several hypothetic periodic models of the material were built by placing (MgO)n clusters in different locations of the zeolite structure, taking into account the material composition and other constraints imposed by the experimental observations. Periodic structures with P1 symmetry were optimized at the B3LYP-D*/DZVP level with the CRYSTAL code and classified according to their stability. Two families of possible sites were identified: highly solvated (MgO)n units in narrow cavities and less coordinated clusters in the supercages. The stability of these clusters appears to be regulated by the ability of Mg2+ and O2- ions to interact with the pore walls and by the formation of Mg-OH species as result of the reaction of Mg-O couples with remaining acidic protons. The reactivity of four representative models with CO2 has been simulated at the B3LYP-D*/TZVP level. CO2 forms very stable linear end-on ...