Density functional study on the activation of methane over Pd2, PdO, and Pd2O clusters

Ewa Broclawik, Ryo Yamauchi, Akira Endou, Momoji Kubo, Akira Miyamoto

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42 Citations (Scopus)


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 Pd2O, to probe the mechanism of the methane activation on metallic and oxidized palladium phases, respectively. The strongest adsorption was found on Pd2, where also the C - H bond became easily activated; however, no stable product of the C -H bond scission was indicated. Similar hydrogen activation took place on Pd2O and, in addition, adsorbed methyl and OH species formed the most stable system after crossing a moderate energy barrier. The same product was previously found stable also in the case of PdO dimer but the activation barrier was high. On the Pd2O cluster, the process of energy barrier crossing was accomplished in two steps: easy formation of a free hydrogen moiety and actual oxidation, which made the overall process less demanding energetically.

Original languageEnglish
Pages (from-to)673-682
Number of pages10
JournalInternational Journal of Quantum Chemistry
Issue number4
Publication statusPublished - 1997 Jan 1

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry


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