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H2 Adsorption on 3d Transition Metal Clusters:  A Combined Infrared Spectroscopy and Density Functional Study

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Inorganic Chemistry and Catalysis Group, Department of Chemistry, Utrecht University, Sorbonnelaan 16, 3584 CA Utrecht, the Netherlands, and Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany
Cite this: J. Phys. Chem. A 2008, 112, 6, 1139–1149
Publication Date (Web):January 17, 2008
https://doi.org/10.1021/jp076702t
Copyright © 2008 American Chemical Society
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Abstract

The adsorption of H2 on a series of gas-phase transition metal (scandium, vanadium, iron, cobalt, and nickel) clusters containing up to 20 metal atoms is studied using IR-multiple photon dissociation spectroscopy complemented with density functional theory based calculations. Comparison of the experimental and calculated spectra gives information on hydrogen-bonding geometries. The adsorption of H2 is found to be exclusively dissociative on ScnO+, Vn+, Fen+, and Con+, and both atomic and molecularly chemisorbed hydrogen is present in NinHm+ complexes. It is shown that hydrogen adsorption geometries depend on the elemental composition as well as on the cluster size and that the adsorption sites are different for clusters and extended surfaces. In contrast to what is observed for extended metal surfaces, where hydrogen has a preference for high coordination sites, hydrogen can be both 2- or 3-fold coordinated to cationic metal clusters.

†

 Utrecht University.

*

 Corresponding authors. E-mail:  F.M.F.d.G., [email protected]; A.F., [email protected]

‡

 Fritz-Haber-Institut der Max-Planck-Gesellschaft.

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Fabrication process of the 58Ni rod, tables of vibrational spectral data, tables of atomic coordinates. This material is available free of charge via the Internet at http://pubs.acs.org.

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