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  Hydrogen Chemisorption on Singly Vanadium-Doped Aluminum Clusters

Vanbuel, J., Fernández, E. M., Ferrari, P., Gewinner, S., Schöllkopf, W., Balbás, L. C., et al. (2017). Hydrogen Chemisorption on Singly Vanadium-Doped Aluminum Clusters. Chemistry – A European Journal, 23(62), 15638-15643. doi:10.1002/chem.201704361.

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 Creators:
Vanbuel, Jan1, Author
Fernández, Eva M.2, Author
Ferrari, Piero1, Author
Gewinner, Sandy3, Author           
Schöllkopf, Wieland3, Author           
Balbás, Luis C.4, Author
Fielicke, André3, 5, Author           
Janssens, Ewald1, Author
Affiliations:
1Laboratory of Solid State Physics & Magnetism, KU Leuven, Leuven, Belgium, ou_persistent22              
2Departamento de Física Fundamental, UNED, Madrid, Spain, ou_persistent22              
3Molecular Physics, Fritz Haber Institute, Max Planck Society, ou_634545              
4Departamento de Física Teórica, Universidad de Valladolid, Valladolid, Spain, ou_persistent22              
5Institut für Optik und Atomare Physik, TU Berlin, Berlin, Germany, ou_persistent22              

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Free keywords: density functional calculations;hydrogen storage;IR spectroscopy;mass spectrometry;metal clusters
 Abstract: The effect of vanadium doping on the hydrogen adsorption capacity of aluminum clusters (Aln+, n=2–18) is studied experimentally by mass spectrometry and infrared multiple photon dissociation (IRMPD) spectroscopy. We find that vanadium doping enhances the reactivity of the clusters towards hydrogen, albeit in a size-dependent way. IRMPD spectra, which provide a fingerprint of the hydrogen binding geometry, show that H2 dissociates upon adsorption. Density functional theory (DFT) calculations for the smaller AlnV+ (n=2–8,10) clusters are in good agreement with the observed reactivity pattern and underline the importance of activation barriers in the chemisorption process. Orbital analysis shows that the activation barriers are due to an unfavorable overlap between cluster and hydrogen orbitals.

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Language(s): eng - English
 Dates: 2017-09-162017-09-202017-10-132017-11-07
 Publication Status: Published in print
 Pages: 6
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1002/chem.201704361
 Degree: -

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Title: Chemistry – A European Journal
Source Genre: Journal
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Publ. Info: Weinheim : Wiley-VCH
Pages: - Volume / Issue: 23 (62) Sequence Number: - Start / End Page: 15638 - 15643 Identifier: ISSN: 0947-6539
CoNE: https://pure.mpg.de/cone/journals/resource/954926979058