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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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Van Santen, Rutger
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (16/16 displayed)
- 2011DFT studies of hydrogen storage properties of Mg0.75Ti0.25citations
- 2010Nanostructures of Mg0.65Ti0.35Dx studied with X-ray diffraction, neutron diffraction and magic-angle-spinning 2H NMR spectroscopycitations
- 2010Reactivity and selectivity of heterogenized homogeneous catalysts: insights from molecular simulationscitations
- 2009Nanorod calculations on body-centered cubic iron : a method for estimation of size-dependent surface energies of metal nanocrystalscitations
- 2008CO Dissociation on the Ru(1121) Surfacecitations
- 2007Enantioselectivity of immobilized Mn-salen complexes : a computational studycitations
- 2007An efficient hybrid, nanostructured, epoxidation catalyst: titanium silsesquioxane-polystyrene copolymer supported on SBA-15citations
- 2006Characterization and reactivity of Ga+ and GaO+ cations in zeolite ZSM-5citations
- 2003Characterization of Ga/HZSM-5 and Ga/HMOR synthesized by chemical vapor deposition of trimethylgalliumcitations
- 2002Synthesis and characterization of microporous Fe-Si-O materials with tailored iron content from silsesquioxane precursorscitations
- 2002PEG-mediated silica pore formation monitored in situ by USAXS and SAXS: Systems with properties resembling diatomaceous silicacitations
- 2002Synthesis and characterisation of microporous bimetallic Fe-Cr-Si-O materials derived from silsesquioxane precursorscitations
- 2001Microporous Mg-Si-O and Al-Si-O Materials Derived from Metal Silsesquioxanescitations
- 2001Synthesis, structural characterization, and transmetalation reactions of a tetranuclear magnesium silsesquioxane complexcitations
- 2001Intermediate species and reaction pathways for the oxidation of ammonia on powdered catalystscitations
- 2000Characterization of the microporosity of chromia- and titania-pillared montmorillonites differing in pillar density. I. Adsorption of nitrogencitations
Places of action
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article
CO Dissociation on the Ru(1121) Surface
Abstract
This computational study gives an insight into the reactivity of the active sites on the most open Ru(112¯1) surface toward CO adsorption and dissociation. The adsorption sites for the CO molecule on different active sites have been characterized by frequency analysis and are in good agreement with the experimental results obtained from high-resolution electron energy loss spectroscopy (HREELS). Two dissociation paths have been explored where the CO molecule is adsorbed in a preactivated state. The results show that the CO has a barrier of 65 kJ/mol with respect to the adsorbed state. It dissociates at the 4-fold hollow site as predicted by an experimental study. The barrier found for the CO dissociation on Ru(112¯1) surface is significantly lower than that on Ru(101¯5) steps studied earlier.