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An ab initio study of methane activation on lanthanide oxide (1997)

Au, C.-T. ; Zhou, T.-J. ; Lai, W.-J. ; [et al.]

Springer

Catalysis letters 49 (1997), S. 53-58

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ISSN: 1572-879X

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: Abstract Ab initio MP2 calculations have been carried out to study the activation of methane on lanthanide oxide La2O3. O- and O2 2- are assumed to be the active species on the oxide surface. The possible roles of O2- and O2 4- 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 O2 2- than on O2- and O2 4-. The results indicate that O- and O2 2- are the active species and therefore support the O- and O2 2- mechanisms assumed for the reactions. The promoter compound containing Br- is found to be favorable for the methane activation.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1023/A:1019040902099

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