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An ab initio study of methane activation on lanthanide oxide

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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.

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Authors
  1. C.-T. Au
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  2. T.-J. Zhou
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  3. W.-J. Lai
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  4. C.-F. Ng
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Au, CT., Zhou, TJ., Lai, WJ. et al. An ab initio study of methane activation on lanthanide oxide. Catalysis Letters 49, 53–58 (1997). https://doi.org/10.1023/A:1019040902099

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