| 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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Kovnir, Kirill
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (13/13 displayed)
- 2024PbSe Quantum Dot Superlattice Thin Films for Thermoelectric Applicationscitations
- 2023Large-scale colloidal synthesis of chalcogenides for thermoelectric applicationscitations
- 2022High Seebeck coefficient from screen-printed colloidal PbSe nanocrystals thin filmcitations
- 2021Large-scale synthesis of semiconducting Cu(In,Ga)Se2 nanoparticles for screen printing applicationcitations
- 2021Compositional fluctuations mediated by excess tellurium in bismuth antimony telluride nanocomposite yields high thermoelectric performancecitations
- 2020Synergistic Computational-Experimental Discovery of Highly Selective PtCu Nanocluster Catalysts for Acetylene Semihydrogenationcitations
- 2020Scalable colloidal synthesis of Bi 2 Te 2.7 Se 0.3 plate-like particles give access to a high-performing n-type thermoelectric material for low temperature applicationcitations
- 2019Superstructural ordering in hexagonal CuInSe2 nanoparticlescitations
- 2018The Smaller the Better Hosting Trivalent Rare-Earth Guests in Cu-P Clathrate Cagescitations
- 2017High-efficiency thermoelectric Ba8Cu14Ge6P26 bridging the gap between tetrel-based and tetrel-free clathratescitations
- 2009Cationic Clathrate I Si46-xPxTey (6.6(1) < y < 7.5(1), x < 2y) : Crystal Structure, Homogeneity Range, and Physical Propertiescitations
- 2008The first silicon-based cationic clathrate III with high thermal stability: Si172-xPxTey (x=2y, y>20).citations
- 2007Sn20.5□3.5As22I8: A Largely Disordered Cationic Clathrate with a New Type of Superstructure and Abnormally Low Thermal Conductivitycitations
Places of action
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article
Synergistic Computational-Experimental Discovery of Highly Selective PtCu Nanocluster Catalysts for Acetylene Semihydrogenation
Abstract
Semihydrogenation of acetylene (SHA) in an ethylene-rich stream is an important process for polymer industries. Presently, Pd-based catalysts have demonstrated good acetylene conversion (XC2H2), however, at the expense of ethylene selectivity (SC2H4). In this study, we have employed a systematic approach using density functional theory (DFT) to identify the best catalyst in a Cu-Pt system. The DFT results showed that with a 55 atom system at ∼1.1 Pt/Cu ratio for Pt28Cu27/Al2O3, the d-band center shifted -2.2 eV relative to the Fermi level leading to electron-saturated Pt, which allows only adsorption of ethylene via a π-bond, resulting in theoretical 99.7% SC2H4 at nearly complete XC2H2. Based on the DFT results, Pt-Cu/Al2O3 (PtCu) and Pt/Al2O3 (Pt) nanocatalysts were synthesized via cluster beam deposition (CBD), and their properties and activities were correlated with the computational predictions. For bimetallic PtCu, the electron microscopy results show the formation of alloys. The bimetallic PtCu catalyst closely mimics the DFT predictions in terms of both electronic structure, as confirmed by X-ray photoelectron spectroscopy, and catalytic activity. The alloying of Pt with Cu was responsible for the high C2H4 specific yield resulting from electron transfer between Cu and Pt, thus making PtCu a promising catalyst for SHA. ; Peer reviewed