An ab initio study of methane activation on lanthanide oxide

Chak Tong Au; Tai Jin Zhou; Wu Jiang Lai; Ching Fai Ng

doi:10.1023/a:1019040902099

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

Department of Chemistry

Research output: Contribution to journal › Journal article › peer-review

16 Citations (Scopus)

Abstract

Ab initio MP2 calculations have been carried out to study the activation of methane on lanthanide oxide La₂O_3. and O₂^2- are assumcd to be the active species on the oxide surface. The possible roles of O^2- 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 O^2- and O₂^4-. The results indicate that O^- and O₂^2- are the active species and therefore support the O^- and O₂^2- mechamsms assumed for the reactions. The promoter compound containing Br is found to be favorable for the methane activation.

Original language	English
Pages (from-to)	53-58
Number of pages	6
Journal	Catalysis Letters
Volume	49
Issue number	1-2
DOIs	https://doi.org/10.1023/a:1019040902099
Publication status	Published - 1997

Scopus Subject Areas

Catalysis
General Chemistry

User-Defined Keywords

ab initio calculations
Carbene
Lao
O
Ocm reaction

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title = "An ab initio study of methane activation on lanthanide oxide",

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.",

keywords = "ab initio calculations, Carbene, Lao, O, Ocm reaction",

author = "Au, {Chak Tong} and Zhou, {Tai Jin} and Lai, {Wu Jiang} and Ng, {Ching Fai}",

note = "This work was supported by the Faculty Research Grant (FRG/94-95/II-53) of the Hong Kong Baptist University and the National Natural Science Foundation of China.",

year = "1997",

doi = "10.1023/a:1019040902099",

language = "English",

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journal = "Catalysis Letters",

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T1 - An ab initio study of methane activation on lanthanide oxide

AU - Au, Chak Tong

AU - Zhou, Tai Jin

AU - Lai, Wu Jiang

AU - Ng, Ching Fai

N1 - This work was supported by the Faculty Research Grant (FRG/94-95/II-53) of the Hong Kong Baptist University and the National Natural Science Foundation of China.

PY - 1997

Y1 - 1997

N2 - 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.

AB - 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.

KW - ab initio calculations

KW - Carbene

KW - Lao

KW - O

KW - Ocm reaction

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DO - 10.1023/a:1019040902099

M3 - Journal article

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JO - Catalysis Letters

JF - Catalysis Letters

IS - 1-2

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An ab initio study of methane activation on lanthanide oxide

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