Electronic structure and adsorption properties of precious metals and their oxides: Density functional calculations

Ewa Broclawik, Jerzy Haber, Akira Endou, A. Stirling, Ryo Yamauchi, Momoji Kubo, Akira Miyamoto

Research output: Contribution to journalArticle

33 Citations (Scopus)

Abstract

The electronic structure of bare MeO and Me2 dimers (with Me = Rh or Pd) has been calculated together with their interaction with a methane molecule for various adsorption geometries by means of quantum chemical density functional methodology. It has been found that the strongest non-dissociative adsorption of methane occurs in a bridging position on a palladium dimer accompanied by very strong activation of a C-H bond and a negligible energy barrier for the bond scission. Any adsorption on other systems was weaker and the barrier higher. This could be ascribed to the absence of repulsive 5s electrons in the case of palladium dimer. The strongest stabilization of the dissociated hydrogen was found, however, to occur on PdO. These results may be useful in explaining experimental findings which indicated that a supported palladium catalyst, showing subsequently metallic and oxidized phases is a very efficient medium for methane combustion.

Original languageEnglish
Pages (from-to)35-44
Number of pages10
JournalJournal of Molecular Catalysis A: Chemical
Volume119
Issue number1-3
DOIs
Publication statusPublished - May 23 1997

Fingerprint

Methane
Palladium
Precious metals
noble metals
Dimers
Oxides
Electronic structure
Density functional theory
palladium
methane
dimers
electronic structure
Adsorption
adsorption
oxides
Energy barriers
cleavage
Hydrogen
Stabilization
stabilization

Keywords

  • Adsorption
  • Electronic structures
  • Methane
  • Palladium oxide
  • Rhodium oxide

ASJC Scopus subject areas

  • Catalysis
  • Process Chemistry and Technology

Cite this

Electronic structure and adsorption properties of precious metals and their oxides : Density functional calculations. / Broclawik, Ewa; Haber, Jerzy; Endou, Akira; Stirling, A.; Yamauchi, Ryo; Kubo, Momoji; Miyamoto, Akira.

In: Journal of Molecular Catalysis A: Chemical, Vol. 119, No. 1-3, 23.05.1997, p. 35-44.

Research output: Contribution to journalArticle

Broclawik, Ewa ; Haber, Jerzy ; Endou, Akira ; Stirling, A. ; Yamauchi, Ryo ; Kubo, Momoji ; Miyamoto, Akira. / Electronic structure and adsorption properties of precious metals and their oxides : Density functional calculations. In: Journal of Molecular Catalysis A: Chemical. 1997 ; Vol. 119, No. 1-3. pp. 35-44.
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