Issue 13, 2005
From the journal:

Physical Chemistry Chemical Physics

The cluster Ir4 and its interaction with a hydrogen impurity. A density functional study

Chuenchit Bussai,a   Sven Krüger,a   Georgi N. Vayssilovb  and  Notker Rösch*a  

* Corresponding authors

a Department Chemie, Theoretische Chemie, Technische Universität München, Garching, Germany
E-mail: roesch@ch.tum.de

b Faculty of Chemistry, University of Sofia, Sofia, Bulgaria

Abstract

To contribute to the understanding of how iridium particles act as catalysts for hydrogenation and dehydrogenation of hydrocarbons, we have determined structures and binding energies of various isomers of Ir4 as well as HIr4 on the basis of relativistic density functional theory. The most stable isomer of Ir4 showed a square planar structure with eight unpaired electrons. The tetrahedral structure, experimentally suggested for supported species, was calculated 49 kJ mol−1 less stable. Hydrogen coordinates preferentially to a single Ir center of the planar cluster with a binding energy of up to 88 kJ mol−1 with respect to the atom in the H2 molecule. Terminal interaction of hydrogen with an Ir4 tetrahedron causes the cluster to open to a butterfly structure. We calculated terminal binding of hydrogen at different Ir4 isomers to be more stable than bridge coordination, at variance with earlier studies.

Graphical abstract: The cluster Ir4 and its interaction with a hydrogen impurity. A density functional study

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Article information

DOI
https://doi.org/10.1039/B505241F
Article type
Paper
Submitted
15 Apr 2005
Accepted
12 May 2005
First published
26 May 2005

Phys. Chem. Chem. Phys., 2005,7, 2656-2663

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The cluster Ir4 and its interaction with a hydrogen impurity. A density functional study

C. Bussai, S. Krüger, G. N. Vayssilov and N. Rösch, Phys. Chem. Chem. Phys., 2005, 7, 2656 DOI: 10.1039/B505241F

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