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  Size Dependent H2 Adsorption on AlnRh+ (n = 1–12) Clusters

Jia, M., Vanbuel, J., Ferrari, P., Fernández, E. M., Gewinner, S., Schöllkopf, W., et al. (2018). Size Dependent H2 Adsorption on AlnRh+ (n = 1–12) Clusters. The Journal of Physical Chemistry C, 122(22), 18247-18255. doi:10.1021/acs.jpcc.8b04332.

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Jia, Meiye1, Author
Vanbuel, Jan1, Author
Ferrari, Piero1, Author
Fernández, Eva M.2, Author
Gewinner, Sandy3, Author              
Schöllkopf, Wieland3, Author              
Nguyen, Minh Tho4, Author
Fielicke, André3, Author              
Janssens, Ewald1, Author
Affiliations:
1Laboratory of Solid State Physics and Magnetism, KU Leuven, Celestijnenlaan 200D, 3001 Leuven, Belgium, ou_persistent22              
2Departamento de Física Fundamental, UNED, Paseo Senda del Rey 9, 28040 Madrid, Spain, ou_persistent22              
3Molecular Physics, Fritz Haber Institute, Max Planck Society, ou_634545              
4Department of Chemistry, KU Leuven, Celestijnenlaan 200F, 3001 Leuven, Belgium, ou_persistent22              

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 Abstract: The interaction of hydrogen with singly rhodium doped aluminum clusters AlnRh+ (n = 1–12) is investigated experimentally by a combination of time-of-flight mass spectrometry and infrared multiple photon dissociation (IRMPD) spectroscopy. Density functional theory (DFT) is employed to optimize the geometric and electronic structures of bare and hydrogenated AlnRh+ clusters and the obtained infrared spectra of hydrogenated clusters are compared with the corresponding IRMPD spectra. The reactivity of the AlnRh+ clusters toward H2 is found to be strongly size-dependent, with n = 1–3, and 7 being the most reactive. Furthermore, it is favorable for H2 to adsorb molecularly on Al2Rh+ and Al3Rh+, while it prefers dissociative adsorption on other sizes. The initial molecular adsorption of H2 is identified as the determining step for hydrogen interaction with the AlnRh+ clusters, because the calculated molecular adsorption energies of H2 correlate well with the experimental abundances of the hydrogenated clusters. Natural charge populations and properties of the AlnRh+ clusters are analyzed to interpret the observed size-dependent reactivity.

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Language(s): eng - English
 Dates: 2018-07-232018-05-072018-07-232018-08-16
 Publication Status: Published in print
 Pages: 9
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 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/acs.jpcc.8b04332
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Title: The Journal of Physical Chemistry C
  Abbreviation : J. Phys. Chem. C
Source Genre: Journal
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Publ. Info: Washington, D.C. : American Chemical Society
Pages: - Volume / Issue: 122 (22) Sequence Number: - Start / End Page: 18247 - 18255 Identifier: ISSN: 1932-7447
CoNE: https://pure.mpg.de/cone/journals/resource/954926947766