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    Please use this identifier to cite or link to this item: http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/25404

    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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