An ab initio study of methane activation on lanthanide oxide

Chak Tong AU*, Tai Jin Zhou, Wu Jiang Lai, Ching Fai Ng

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

14 Citations (Scopus)

Abstract

Ab initio MP2 calculations have been carried out to study the activation of methane on lanthanide oxide La2O3. and O22- are assumcd to be the active species on the oxide surface. The possible roles of O2- and O24- on the oxide surface in C-H bond activation are also investigated. It is shown that the CH4 oxidative dehydrogenation occurs much more readily on O- and O22- than on O2- and O24-. The results indicate that O- and O22- are the active species and therefore support the O- and O22- mechamsms assumed for the reactions. The promoter compound containing Br is found to be favorable for the methane activation.

Original languageEnglish
Pages (from-to)53-58
Number of pages6
JournalCatalysis Letters
Volume49
Issue number1-2
DOIs
Publication statusPublished - 1997

Scopus Subject Areas

  • Catalysis
  • Chemistry(all)

User-Defined Keywords

  • ab initio calculations
  • Carbene
  • Lao
  • O
  • O
  • Ocm reaction

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