Reaction mechanism of nitrogen hydrogenation in the presence of scandium oxide : A density functional study

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Title:	Reaction mechanism of nitrogen hydrogenation in the presence of scandium oxide : A density functional study
Authors:	Hwang, Der-yan;黃德彥;Mebel, Alexander M.
Contributors:	淡江大學化學學系
Date:	2003-06-25
Issue Date:	2009-12-01
Publisher:	Elsevier
Abstract:	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.
Relation:	Chemical Physics Letters 375(1-2), pp.17-25
DOI:	10.1016/S0009-2614(03)00779-6
Appears in Collections:	[Graduate Institute & Department of Chemistry] Journal Article

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