NDLI: Adsorption and transformations of ethene on hydrogenated rhodium clusters in faujasite-type zeolite. A computational study

Content Provider	Royal Society of Chemistry (RSC)
Author	Genest, Alexander Markova, Velina K. Rösch, Notker Vayssilov, Georgi N.
Copyright Year	2016
Abstract	Regarding the heterogeneous catalytic hydrogenation of ethene on small rhodium clusters, anchored in faujasite, we computationally studied C2Hx (x = 2–5) intermediates on zeolite-supported Rh3 and Rh4 clusters with pre-loaded hydrogen. According to the calculated Gibbs free energies, at temperatures and hydrogen pressure values representing pertinent experiments, the favored stable species on hydrogen-loaded Rh3 is ethylidyne which apparently prevents further hydrogenation due to its strong CH3–CRhn interaction. In contrast, on bare and hydrogenated Rh4 clusters, the partially hydrogenated species C2H5, a locally stable intermediate, is among the most stable adsorption complexes examined. These “pseudo ethyl” C2H5 ligands exhibit a very specific structure, where both carbon atoms and a hydrogen atom of the organic moiety interact with the apical Rh center of Rh4; previously, such ligand structures have been identified only computationally as transition states in homogeneous catalysis of ethene hydrogenation. According to our analysis based on the thermodynamic phase diagrams, one is led to conclude that only Rh clusters of such specific topology may be appropriate for the catalytic hydrogenation of ethene, in contrast to the zeolite-supported Rh3 clusters. Suggestions are made for further probing this size-specific catalytic activity of Rh clusters.
Starting Page	1726
Ending Page	1736
Page Count	11
File Format	HTM / HTML PDF
ISSN	20444753
Volume Number	6
Issue Number	6
Journal	Catalysis Science & Technology
DOI	10.1039/c5cy01589h
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Rhodium Adsorption Ligand Interaction Homogeneous catalysis Ethylene Faujasite Gibbs Topology Hydrogenation Carbon Hydrogen bond
Content Type	Text
Resource Type	Article
Subject	Catalysis

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