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Theoretical studies on hydrogen activation by iridium dimers

✍ Scribed by S. Castillo; V. Bertin; E. Solano-Reyes; H. Luna-García; A. Cruz; E. Poulain

Publisher
John Wiley and Sons
Year
1998
Tongue
English
Weight
272 KB
Volume
70
Category
Article
ISSN
0020-7608

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✦ Synopsis

The basic and fundamental mechanisms governing the catalytic reaction of small iridium clusters with H are presented here with the purpose to determine its 2 behavior in hydrogenation reactions. The iridium dimer's lowest states in interaction with H potential energy surface were obtained using ab initio multiconfigurational 2 Ž . self-consistent-field calculations MC᎐SCF , with relativististic pseudopotentials. The Ž . electronic correlation contribution was included by configurations interaction CI calculations, which considered a variational part plus a second-order perturbative part. The Ir q H reactions were developed in the C symmetry. The Ir 's five lowest 2 2 2 v 2 electronic states were determined, 5 ⌸ , 3 ⌸ , 1 ⌺ q , 3 ⌺ q , and 5 ⌺ , and studied when

reacted with H . It was found that the iridium dimer, in these five states, might capture 2 and break the H H bond, spontaneously in certain cases and after surmounting activation barriers in other cases.

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We are grateful to the Fonds der Chemischen Industrie for financial support, and S.-M.L. thanks the Alexander von Humboldt Foundation for a postdoctoral fellowship. We also acknowledge Dr. C. Jaekel (BASF AG) for pointing out Refs. [5h] and [6].