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    题名: Reaction mechanism of nitrogen hydrogenation in the presence of scandium oxide : A density functional study
    作者: Hwang, Der-yan;黃德彥;Mebel, Alexander M.
    贡献者: 淡江大學化學學系
    日期: 2003-06-25
    上传时间: 2009-12-01
    出版者: Elsevier
    摘要: Density functional B3LYP/6-311+G(3df, 2p)//B3LYP/6-31G** calculations show that strong η1- and η2-coordinated complexes, HScOH–N2 (2A′) and N2Sc(H)OH (2A″), bound 28.1 and 31.0 kcal/mol, respectively, can be formed in the ScO/N2/H2 system. The calculations reveal interesting interplay between the H2 and N2 ligands, as an addition of H2 increases the reactivity of ScO with respect to N2 and vice versa. ScO is demonstrated to enhance the reaction of nitrogen hydrogenation through the ScO (2Σ+) + N2 + H2 → TS2 → N2ScO (2A″) + H2 → N2ScO–H2 (2A″) → TS3 → N2Sc(H)OH (2A″) → TS5 → NN(H)ScOH TS6 → N2H2ScO (2A′) mechanism.
    關聯: Chemical Physics Letters 375(1-2), pp.17-25
    DOI: 10.1016/S0009-2614(03)00779-6
    显示于类别:[化學學系暨研究所] 期刊論文

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