Active centres of magnesium oxide surface and calculations of dissociative chemisorption of methane on modified MgO

In the framework of supermolecular approach using MINDO/3 method the various channels of dissociative chemisorption of methane molecule on pure and lithium doped magnesium oxide surfaces are considered. On the basis of the obtained calculation results the possible ways of methane activation on MgO a...

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Bibliographic Details
Published in:Catalysis today 1992-04, Vol.13 (4), p.517-522
Main Authors: Zhidomirov, G.M., Zhanpeisov, N.U.
Format: Article
Language:English
Subjects:
Catalysis
Catalysts: preparations and properties
Chemistry
Exact sciences and technology
General and physical chemistry
Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry
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Summary:In the framework of supermolecular approach using MINDO/3 method the various channels of dissociative chemisorption of methane molecule on pure and lithium doped magnesium oxide surfaces are considered. On the basis of the obtained calculation results the possible ways of methane activation on MgO and Li/MgO are discussed.
ISSN:0920-5861
1873-4308
DOI:10.1016/0920-5861(92)80073-V