| 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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Piccolo, Laurent
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (9/9 displayed)
- 2023Investigating the Dynamics of Pt/CeO<sub>2</sub> Catalysts at the Powder Agglomerate Scale by Combining <i>In Situ</i> Hyperspectral Raman Imaging and SEM‐EDX Analysiscitations
- 2020Reactivity and Catalysis by Nanoalloyscitations
- 2020Catalytic activation of a non-noble intermetallic surface through nanostructuration under hydrogenation conditions revealed by atomistic thermodynamicscitations
- 2020From the Surface Structure to Catalytic Properties of Al 5 Co 2 (21̅0): A Study Combining Experimental and Theoretical Approachescitations
- 2019Degradation Mechanisms of Oxygen Evolution Reaction Electrocatalysts: A Combined Identical-Location Transmission Electron Microscopy and X-Ray Photoelectron Spectroscopy Study
- 2018Thermodynamics of faceted palladium(-gold) nanoparticles supported on rutile titania nanorods studied using transmission electron microscopycitations
- 2017Monitoring in situ the colloidal synthesis of AuRh/TiO 2 selective-hydrogenation nanocatalystscitations
- 2017Intermetallic compounds as potential alternatives to noble metals in heterogeneous catalysis: The partial hydrogenation of butadiene on alpha-Al4Cu9(110)citations
- 2016A DFT study of molecular adsorption on Au–Rh nanoalloyscitations
Places of action
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article
A DFT study of molecular adsorption on Au–Rh nanoalloys
Abstract
SSCI-VIDE+ECI2D+LPI ; International audience ; Density functional theory calculations were performed on both free and TiO2(110)-supported 38- and 79 atom truncated octahedral Au-Rh nanoalloy clusters of various compositions to investigate Au-Rh alloying properties at the nanoscale and the influence of the support. Furthermore- H2- O2- and CO adsorption properties were also investigated with a view to estimating and optimizing the catalytic performance of Au-Rh nanoalloy systems. Among the structures studied- the RhcoreAushell morphology was found to be the lowest energy structure for bare clusters- while molecular adsorption energies are greatest on surface Rh atoms. It is shown that multiple CO and O2 adsorption can change the stability order of nanoalloy clusters selectively. For example upon adsorption of 6 molecules of CO (or O2) the centroid (or hex) structures- which have 6 surface Rh atoms- become the lowest energy structures for the Au32Rh6 composition. It is also shown that Janus type clusters become more competitive with the RhcoreAushell on the TiO2(110)-support due to the surface induced stabilisation. Adsorption properties of CO and O2 were found to be similar on TiO2(110)-supported Au-Rh nanoalloys: molecular adsorption is favoured on Rh atoms- while on Au sites O2 molecules prefer to bridge Au and a surface Ti atom.