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  Competitive Molecular and Dissociative Hydrogen Chemisorption on Size Selected Doubly Rhodium Doped Aluminum Clusters

Vanbuel, J., Jia, M.-y., Ferrari, P., Gewinner, S., Schöllkopf, W., Nguyen, M. T., et al. (2018). Competitive Molecular and Dissociative Hydrogen Chemisorption on Size Selected Doubly Rhodium Doped Aluminum Clusters. Topics in Catalysis, 61(1), 62-70. doi:10.1007/s11244-017-0878-x.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002E-7696-0 Version Permalink: http://hdl.handle.net/21.11116/0000-0002-96D1-8
Genre: Journal Article

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Autorenfile_2017_H2_Rh2Alclusters_TopCatal.pdf (Any fulltext), 4MB
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2017
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 Creators:
Vanbuel, Jan1, Author
Jia, Mei-ye1, Author
Ferrari, Piero1, Author
Gewinner, Sandy2, Author              
Schöllkopf, Wieland2, Author              
Nguyen, Minh Tho3, Author
Fielicke, André2, 4, Author              
Janssens, Ewald1, Author
Affiliations:
1Laboratory of Solid State Physics & Magnetism, KU Leuven, Leuven, Belgium, ou_persistent22              
2Molecular Physics, Fritz Haber Institute, Max Planck Society, ou_634545              
3Department of Chemistry, KU Leuven, Leuven, Belgium, ou_persistent22              
4Institut für Optik und Atomare Physik, TU Berlin, Berlin, Germany, ou_persistent22              

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Free keywords: Hydrogen storage; Metal clusters; Mass spectrometry; IR spectroscopy; Density functional theory calculations; Ion-molecule reactions
 Abstract: The interaction of hydrogen with AlnRh2+ (n = 10–13) clusters is studied by mass spectrometry and infrared multiple photon dissociation (IRMPD) spectroscopy. Comparing the IRMPD spectra with predictions obtained using density functional theory calculations allows for the identification of the hydrogen binding geometry. For n = 10 and 11, a single H2 molecule binds dissociatively, whereas for n = 12 and 13, it adsorbs molecularly. Upon adsorption of a second H2 to Al12Rh2+, both hydrogen molecules dissociate. Theoretical calculations suggest that the molecular adsorption for n = 12 and 13 is not due to kinetic impediment of the hydrogenation reaction by an activation barrier, but due to a higher binding energy of the molecularly adsorbed hydrogen–cluster complex. Inspection of the highest occupied molecular orbitals shows that the hydrogen molecule initially forms a strongly bound Kubas complex with the Al11-13Rh2+ clusters, whereas it only binds weakly with Al10Rh2+.

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Language(s): eng - English
 Dates: 201720172017-11-282018-03
 Publication Status: Published in print
 Pages: 9
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1007/s11244-017-0878-x
 Degree: -

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Title: Topics in Catalysis
  Other : Top. Catal.
Source Genre: Journal
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Publ. Info: New York : Springer
Pages: - Volume / Issue: 61 (1) Sequence Number: - Start / End Page: 62 - 70 Identifier: ISSN: 1022-5528
CoNE: /journals/resource/954925584249