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    Please use this identifier to cite or link to this item: http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/25397


    Title: Theoretical study of the reaction mechanism of platinum oxide with methane
    Authors: 黃德彥;Hwang, Der-yan;Mebel, Alexander M.
    Contributors: 淡江大學化學學系
    Date: 2002-10-28
    Issue Date: 2009-12-01
    Publisher: Elsevier
    Abstract: Density functional B3LYP calculations have been employed to investigate the reaction of platinum oxide with methane. PtO is shown to form a molecular complex with CH4 bound by ∼13 kcal/mol. At elevated temperatures, direct abstraction of a hydrogen atom is possible leading to PtOH and free methyl radical with a barrier of ∼26 kcal/mol. A minor reaction channel is insertion into a C–H bond to produce a CH3PtOH molecule, which can be also formed by recombination of PtOH and CH3. CH3PtOH would preferably dissociates through a mechanism involving 1,2-CH3 migration to produce a PtCH3OH complex and eventually Pt+CH3OH.
    Relation: Chemical Physics Letters 365(1-2), pp.140-147
    DOI: 10.1016/S0009-2614(02)01431-8
    Appears in Collections:[化學學系暨研究所] 期刊論文

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