Issue 20, 2011

Dynamic factors in the reactions between the magic cluster Al 13 and HCl/HI

Abstract

The icosahedral Al13 is a “magic” cluster with remarkable stability due to its high symmetry and closed valence shells. Its reactivity has provided a molecular model for understanding oxidation and dissolution processes in bulk metals. By first principles calculations, we demonstrated the importance of dynamic factors in the Al13 + HX reactions, with HX being either HCl or HI. There was a barrier to the dissociative adsorption of HX on the surface of an Al13cluster, which involved charge transfer from Al13. Furthermore, the H atom could be bonded to the cluster in multiple ways, similar to the top, bridge and hollow adsorption sites on Al(111) surface. With a large amount of energy (∼40 kcal mol−1) deposited during the formation of Al13HX, the H atom could easily migrate among these sites, similar to the diffusion of hydrogen on metal surfaces. These factors were therefore important considerations in the formation and dissociation of Al13HX, and more generally in reactions involving other metal clusters.

Graphical abstract: Dynamic factors in the reactions between the magic cluster Al−13 and HCl/HI

Supplementary files

Article information

Article type
Paper
Submitted
18 Oct 2010
Accepted
10 Mar 2011
First published
19 Apr 2011

Phys. Chem. Chem. Phys., 2011,13, 9871-9879

Dynamic factors in the reactions between the magic cluster Al13 and HCl/HI

Q. H. Yuan, J. Li and Z. Liu, Phys. Chem. Chem. Phys., 2011, 13, 9871 DOI: 10.1039/C0CP02187C

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