Theoretical study on the reaction mechanism of scatoms with carbon dioxide

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Title:	Theoretical study on the reaction mechanism of scatoms with carbon dioxide
Authors:	黃德彥;Hwang, Der-yan;Mebel, Alexander M.
Contributors:	淡江大學化學學系
Date:	2002-03-01
Issue Date:	2009-12-01
Publisher:	Elsevier
Abstract:	B3LYP and CCSD(T) calculations with various basis sets show that the Sc+CO2→ScO+CO reaction can proceed by two distinct pathways, Sc+CO2→(η1-O)ScOCO→(η2-O,O)cyc-ScCO2→ScO+CO→ end-/side-OScCO with the largest barrier of 3.2 kcal/mol and barrier-less Sc+CO2→(η2-C,O)(ScOC)O→end-OScCO→ScO+CO. The `end-on' OScCO complex bound by 7.2 kcal/mol relative to ScO+CO is predicted to be the dominant reaction product. The reaction is more than 30 kcal/mol exothermic and the Sc atom is expected to be efficient in reforming CO2 to carbon monoxide.
Relation:	Chemical Physics Letters 357(1-2), pp.51-58
DOI:	10.1016/S0009-2614(02)00438-4
Appears in Collections:	[Graduate Institute & Department of Chemistry] Journal Article

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