| 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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Gagliardi, Laura
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (16/16 displayed)
- 2021Tuning the Conductivity of Hexa-Zirconium(IV) Metal-Organic Frameworks by Encapsulating Heterofullerenescitations
- 2020Insights into the structure−activity relationships in metal−Organic framework-supported nickel catalysts for ethylene hydrogenationcitations
- 2020Isomerization and Selective Hydrogenation of Propynecitations
- 2019Lead-Free Double Perovskites Cs 2 InCuCl 6 and (CH 3 NH 3 ) 2 InCuCl 6 : Electronic, Optical, and Electrical Propertiescitations
- 2018Beyond the Active Sitecitations
- 2018Computational Study of Structural and Electronic Properties of Lead-Free CsMI3 Perovskites (M = Ge, Sn, Pb, Mg, Ca, Sr, and Ba)citations
- 2018Catalytic descriptors and electronic properties of single-site catalysts for ethene dimerization to 1-butenecitations
- 2017Bridging Zirconia Nodes within a Metal-Organic Framework via Catalytic Ni-Hydroxo Clusters to Form Heterobimetallic Nanowirescitations
- 2017Metal-Organic Framework Supported Cobalt Catalysts for the Oxidative Dehydrogenation of Propane at Low Temperaturecitations
- 2017Methane Oxidation to Methanol Catalyzed by Cu-Oxo Clusters Stabilized in NU-1000 Metal-Organic Frameworkcitations
- 2017Atomic Layer Deposition in a Metal-Organic Frameworkcitations
- 2016Sintering-Resistant Single-Site Nickel Catalyst Supported by Metal-Organic Frameworkcitations
- 2016Computationally Guided Discovery of a Catalytic Cobalt-Decorated Metal-Organic Framework for Ethylene Dimerizationcitations
- 2015Targeted Single-Site MOF Node Modificationcitations
- 2012Volatilities of actinide and lanthanide N, N -dimethylaminodiboranate chemical vapor deposition precursorscitations
- 2006The characterization of molecular alkaly metal azidescitations
Places of action
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article
Catalytic descriptors and electronic properties of single-site catalysts for ethene dimerization to 1-butene
Abstract
<p>Six first-row transition metal cations (Mn<sup>2+</sup>, Fe<sup>2+</sup>, Co<sup>2+</sup>, Ni<sup>2+</sup>, Cu<sup>2+</sup>, Zn<sup>2+</sup>) were evaluated as catalysts for ethene dimerization to 1-butene. This is an important reaction in the chemistry of C–C bond formation and in the conversion of natural gas to higher hydrocarbons. Two related classes of transition metal cation catalysts were investigated: 1) single transition metal cations supported on zirconium oxide nodes of the metal–organic framework NU-1000 and 2) small metal hydroxide clusters with two metal atoms (M<sub>2</sub>) that could be grown by atomic layer deposition on a support exhibiting isolated hydroxyl groups. Using scaling relations, the free energies of co-adsorbed hydrogen and ethene (i.e., (H/C<sub>2</sub>H<sub>4</sub>)*) and adsorbed ethyl (i.e., C<sub>2</sub>H<sub>5</sub>*) were identified as descriptors for ethene dimerization catalysis. Using degree of rate control analysis, it was determined that the rate controlling steps are either ethene insertion (C–C bond forming) or β-hydride elimination (C–H bond breaking), depending on the metal. Using degree of catalyst control analysis, it was determined that activity on all the catalysts studied could be improved by tuning the free energy of C<sub>2</sub>H<sub>5</sub>*.</p>