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    請使用永久網址來引用或連結此文件: http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/25176

    題名: 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.
    貢獻者: 淡江大學化學學系
    日期: 2003-06-25
    上傳時間: 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
    顯示於類別:[化學學系暨研究所] 期刊論文


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