| 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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Bordiga, Silvia
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (22/22 displayed)
- 2024A critical assessment on calculating vibrational spectra in nanostructured materialscitations
- 2023A critical assessment on calculating vibrational spectra in nanostructured materialscitations
- 2022Tailoring novel polymer/UTSA-16 hybrid aerogels for efficient CH4/CO2 separationcitations
- 2021Functional Dyes in Polymeric 3D Printing: Applications and Perspectivescitations
- 2020Synthesis of ZSM-23 (MTT) zeolites with differentcrystal morphology and intergrowths: effects onthe catalytic performance in the conversion ofmethanol to hydrocarbonscitations
- 2019Characterization and Modeling of Reversible CO2 Capture from Wet Streams by a MgO/Zeolite Y Nanocompositecitations
- 2018On the structure of superbasic (MgO)n sites solvated in a faujasite zeolitecitations
- 2017Modulator Effect in UiO-66-NDC (1,4-Naphthalenedicarboxylic Acid) Synthesis and Comparison with UiO-67-NDC Isoreticular Metal–Organic Frameworkscitations
- 2017Effect of Benzoic Acid as a Modulator in the Structure of UiO-66: An Experimental and Computational Studycitations
- 2017CO2 Hydrogenation over Pt-Containing UiO-67 Zr-MOFs—The Base Casecitations
- 2015XAS and XES techniques shed light on the dark side of Ziegler-Natta catalysts: Active-site generationcitations
- 2015XAS and XES Techniques Shed Light on the Dark Side of Ziegler–Natta Catalysts: Active‐Site Generationcitations
- 2014Synthesis and Characterization of Amine-Functionalized Mixed-Ligand Metal-Organic Frameworks of UiO-66 Topologycitations
- 2011Combined study of structural properties of metal-organic frameworks changing organic linkers and metal centers
- 2011Structure-activity relationships of simple molecules adsorbed on MOF materials: in situ experiments vs. theory
- 2010X-ray absorption spectroscopies: useful tools to understand Metallorganic frameworks structure and reactivitycitations
- 2009CO adsorption on CPO-27-Ni coordination polymer: spectroscopic features and interaction energycitations
- 2009CO adsorption on cpo-27-ni coordination polymercitations
- 2008Local structure of CPO-27-Ni metallorganic framework upon dehydration and coordination of NOcitations
- 2005New strategies in the Raman study of the Cr/SiO2 Phillips catalyst: Observation of molecular adducts on Cr(II) sitescitations
- 2005FTIR investigation of the H-2, N-2, and C2H4 molecular complexes formed on the Cr(II) sites in the Phillips catalyst: A preliminary step in the understanding of a complex systemcitations
- 2004Carbon monoxide MgO from dispersed solids to single crystals: a review and new advancescitations
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 ...