Simple functional models for elementary steps in the total oxidation of methane over supported palladium catalysts were investigated using density functional theory. Three simple cluster models were proposed, namely, the palladium dimer and PdO diatomic and linear Pd O, to probe the mechanism of the
β¦ LIBER β¦
A DFT Study of the Mechanism of the Spontaneous Activation of H2 by Ni, Pd, Pt, and Pd2.
β Scribed by M. E. Alikhani; C. Minot
- Publisher
- John Wiley and Sons
- Year
- 2003
- Weight
- 50 KB
- Volume
- 34
- Category
- Article
- ISSN
- 0931-7597
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## Abstract **An even split**: In sharp contrast with the general behavior of Pd^0^ complexes, [Pd(IPr)(PCy~3~)] is able to activate the Hο£ΏH bond. The resulting __trans__β[Pd(H)~2~(IPr)(PCy~3~)] is the first isolated mononuclear dihydride palladium compound. Its formation is supported by multinucle