| 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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Studt, Felix
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (16/16 displayed)
- 2024Lifecycle of Pd Clusters:Following the Formation and Evolution of Active Pd Clusters on Ceria During CO Oxidation by In Situ/Operando Characterization Techniquescitations
- 2024Cation effects on the acidic oxygen reduction reaction at carbon surfaces
- 2024Highly loaded bimetallic iron-cobalt catalysts for hydrogen release from ammoniacitations
- 2024Lifecycle of Pd Clusters: Following the Formation and Evolution of Active Pd Clusters on Ceria During CO Oxidation by In Situ/Operando Characterization Techniques
- 2020Zusammenwirken elektronischer und sterischer Effekte bei der Tieftemperatur‐CO‐Oxidation an Einzelatom‐Metallzentren in defekt‐manipuliertem HKUST‐1citations
- 2020Interplay of Electronic and Steric Effects to Yield Low‐Temperature CO Oxidation at Metal Single Sites in Defect‐Engineered HKUST‐1citations
- 2020Dynamic structural changes of supported Pd, PdSn, and PdIn nanoparticles during continuous flow high pressure direct H$_{2}$O$_{2}$ synthesiscitations
- 2019Supported Intermetallic PdZn Nanoparticles as Bifunctional Catalysts for the Direct Synthesis of Dimethyl Ether from CO-Rich Synthesis Gascitations
- 2017Rendering Photoreactivity to Ceria: The Role of Defectscitations
- 2017Photoaktivierung von Cerdioxid: die Rolle von Defektencitations
- 2014Discovery of a Ni-Ga catalyst for carbon dioxide reduction to methanolcitations
- 2012CO hydrogenation to methanol on Cu–Ni catalystscitations
- 2012CO hydrogenation to methanol on Cu–Ni catalysts:Theory and experimentcitations
- 2011On the behavior of Brønsted-Evans-Polanyi relations for transition metal oxidescitations
- 2009A CATALYST, A PROCESS FOR SELECTIVE HYDROGENATION OF ACETYLENE TO ETHYLENE AND A METHOD FOR THE MANUFACTURE OF THE CATALYST
- 2008Identification of non-precious metal alloy catalysts for selective hydrogenation of acetylenecitations
Places of action
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article
CO hydrogenation to methanol on Cu–Ni catalysts
Abstract
<p>We present density functional theory (DFT) calculations for CO hydrogenation on different transition metal surfaces. Based on the calculations, trends are established over the different monometallic surfaces, and scaling relations of adsorbates and transition states that link their energies to only two descriptors, the carbon oxygen binding energies, are constructed. A micro-kinetic model of CO hydrogenation is developed and a volcano-shaped relation based on the two descriptors is obtained for methanol synthesis. A large number of bimetallic alloys with respect to the two descriptors are screened, and CuNi alloys of different surface composition are identified as potential candidates. These alloys, proposed by the theoretical predictions, are prepared using an incipient wetness impregnation method and tested in a high-pressure fixed-bed reactor at 100bar and 250–300°C. The activity based on surface area of the active material is comparable to that of the industrially used Cu/ZnO/Al<sub>2</sub>O<sub>3</sub> catalyst. We employ a range of characterization tools such as inductively coupled plasma optical emission spectroscopy (ICP-OES) analysis, in situ X-ray diffraction (XRD) and in situ transmission electron microscope (TEM) to identify the structure of the catalysts.</p>