| 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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Abild-Pedersen, Frank
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (16/16 displayed)
- 2024Application of machine learning to discover new intermetallic catalysts for the hydrogen evolution and the oxygen reduction reactionscitations
- 2022Colloidal Platinum-Copper Nanocrystal Alloy Catalysts Surpass Platinum in Low-Temperature Propene Combustion.citations
- 2021Bimetallic effects on Zn-Cu electrocatalysts enhance activity and selectivity for the conversion of CO2 to COcitations
- 2021Guiding the Catalytic Properties of Copper for Electrochemical CO2 Reduction by Metal Atom Decoration.citations
- 2019Understanding Structure-Property Relationships of MoO3-Promoted Rh Catalysts for Syngas Conversion to Alcohols.citations
- 2017Rh-MnO Interface Sites Formed by Atomic Layer Deposition Promote Syngas Conversion to Higher Oxygenatescitations
- 2017Mechanistic insights into heterogeneous methane activationcitations
- 2015Surface Tension Effects on the Reactivity of Metal Nanoparticlescitations
- 2014Discovery of a Ni-Ga catalyst for carbon dioxide reduction to methanolcitations
- 2013Density functional theory studies of transition metal nanoparticles in catalysis
- 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
- 2004Atomic-scale imaging of carbon nanofibre growthcitations
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>