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

DOI PDF 2 Citations
  • Ewa Broclawik
    Department of Molecular Chemistry and Engineering, Faculty of Engineering, Tohoku University, Sendai 980-77, Japan
  • Ryo Yamauchi
    Department of Molecular Chemistry and Engineering, Faculty of Engineering, Tohoku University, Sendai 980-77, Japan
  • Akira Endou
    Department of Molecular Chemistry and Engineering, Faculty of Engineering, Tohoku University, Sendai 980-77, Japan
  • Momoji Kubo
    Department of Molecular Chemistry and Engineering, Faculty of Engineering, Tohoku University, Sendai 980-77, Japan
  • Akira Miyamoto
    Department of Molecular Chemistry and Engineering, Faculty of Engineering, Tohoku University, Sendai 980-77, Japan

Abstract

<jats:p>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, 3Π and 3Σ−, lie very close in energy, with the indication at the 3Π 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.</jats:p>

Journal

Citations (2)*help

See more

Keywords

Details 詳細情報について

Report a problem

Back to top