On the electronic structure of the palladium monoxide and the methane adsorption: Density functional calculations

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

Research output: Contribution to journalArticlepeer-review

42 Citations (Scopus)

Abstract

Electronic structure of the palladium monoxide and its interaction with a methane molecule has been investigated by means of density functional theory. The two triplets, 3∏ and 3-, lie very close in energy, with the indication at the 3∏ ground state of the oxide. A methane molecule interacts with the open shell PdO and forms two stable adsorption complexes: in collinear on palladium and bridging conformations. The scission of the C-H bond in adsorbed methane requires moderate activation energy of 24.5 kcal/mol and the dissociation product is very stable, however, the singlet-triplet crossing occurs at the transition state.

Original languageEnglish
Pages (from-to)4098-4104
Number of pages7
JournalJournal of Chemical Physics
Volume104
Issue number11
DOIs
Publication statusPublished - 1996 Jan 1

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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