| 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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Palmer, Richard E.
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (12/12 displayed)
- 2024Stabilization of 2D raft structures of Au nanoclusters with up to 60 atoms by a carbon supportcitations
- 2023Frame-by-frame observations of structure fluctuations in single mass-selected Au clusters using aberration-corrected electron microscopycitations
- 2023Core atoms escape from the shell: reverse segregation of Pb–Al core–shell nanoclusters via nanoscale melting
- 2023Fabrication of graphene nanoplatelets/MgAl-layered double hydroxide nanocomposites as efficient support for gold nanoparticles and their catalytic performance in 4-nitrophenol reduction
- 2020Synergistic Computational-Experimental Discovery of Highly Selective PtCu Nanocluster Catalysts for Acetylene Semihydrogenationcitations
- 2019Composition-Tuned Pt-Skinned PtNi Bimetallic Clusters as Highly Efficient Methanol Dehydrogenation Catalystscitations
- 2018Reduced sintering of mass-selected Au clusters on SiO2by alloying with Ti: An aberration-corrected STEM and computational studycitations
- 2018Reduced sintering of mass-selected Au clusters on SiO 2 by alloying with Ti: an aberration-corrected STEM and computational studycitations
- 2018Exposure of mass-selected bimetallic Pt–Ti nanoalloys to oxygen explored using scanning transmission electron microscopy and density functional theorycitations
- 2018Ultrafast Heat Flow in Heterostructures of Au Nanoclusters on Thin Films Atomic Disorder Induced by Hot Electronscitations
- 2015Structural analysis of a nanoparticle containing a lipid bilayer used for detergent-free extraction of membrane proteinscitations
- 2015Using size-selected gold clusters on graphene oxide films to aid cryo-transmission electron tomography alignmentcitations
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