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    题名: Theoretical study on reforming of CO2 catalyzed with Be
    作者: 黃德彥;Hwang, Der-yan;Mebel, Alexander M.
    贡献者: 淡江大學化學學系
    日期: 2000-08-04
    上传时间: 2009-12-01
    出版者: Elsevier
    摘要: Ab initio G2(MP2) calculations of the potential energy surface for Be+CO2→BeO+CO show that the reaction proceeds by formation of the cyclic BeOCO intermediate, 6.9 kcal/mol below the reactants, with a barrier of 22.8 kcal/mol. From the cyclic BeOCO structure the reaction continues to produce the linear OBeOC complex, 4.6 kcal/mol above the reactants, with a barrier of 13.0 kcal/mol relative to the reactants. The OBeOC complex decomposes to BeO+CO without an exit barrier. The calculated endothermicity of the Be+COCO2→BeO+CO reaction is ca. 26 kcal/mol. with 66 kcal/mol for Mg+CO2→MgO+CO and 125 kcal/mol for unimolecular decomposition of CO2, making beryllium atoms more efficient than magnesium atoms in the reforming of carbon dioxide into carbon monoxide.
    關聯: Chemical Physics Letters 325(5-6), pp.639-644
    DOI: 10.1016/S0009-2614(00)00650-3
    显示于类别:[化學學系暨研究所] 期刊論文


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