Theoretical study of the reaction mechanism of platinum oxide with methane

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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:	[Graduate Institute & Department of Chemistry] Journal Article

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