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.
|Number of pages||6|
|Publication status||Published - 1997|
Scopus Subject Areas
- ab initio calculations
- Ocm reaction