| 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
Computationally Guided Discovery of a Catalytic Cobalt-Decorated Metal-Organic Framework for Ethylene Dimerization
Abstract
<p>The catalytic performance of a cobalt(II) single-site catalyst supported on the zirconia-like nodes of the metal organic-framework (MOF) NU-1000 is herein characterized by quantum chemical methods and compared to an iso-structural analogue incorporating nickel(II) as the active transition metal. The mechanisms of atomic layer deposition in MOFs and of catalysis are examined using density functional theory. We compare the catalytic activity of Co and Ni installed on the zirconia-like nodes for ethylene dimerization, considering three plausible pathways. Multiconfigurational wave function theory methods are employed to further characterize the electronic structures of key transition states and intermediates. Finally, we report confirmation of Co catalytic activity for ethylene dimerization from experiments that were prompted by the computational prediction.</p>