Decomposition mechanism of magnesium amide Mg(NH(2))(2)

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	Decomposition mechanism of magnesium amide Mg(NH(2))(2)
	Y. Song; R. Yang
	2009
发表期刊	International Journal of Hydrogen Energy
ISSN	0360-3199
卷号	34 期号:9 页码:3778-3783
摘要	Electronic structure and the total energy of the Mg(NH(2))(2) were calculated using first principle theory. The bonding characteristics and decomposition mechanism of the Mg(NH(2))(2) were clarified based on the electronic structure and the total energies. The bonding interactions of the Mg atoms with the two [NH(2)] ligands are slightly different, while it shows a significant difference in the bonding interactions between the N and the H atoms within the [NH(2)] ligands. The weakest bond is the N(2)-H(2) bond in the [NH(2))(2) ligand. A decomposition mechanism of the Mg(NH(2))(2) was proposed based on the bonding characteristics. The decomposition of the Mg(NH(2))(2) is performed by two steps. First H(+) cations decompose from the [NH(2)] ligands due to their weaker bonds with the matrix, and then [NH(2)](-) anions decompose. The H(+) cations and [NH(2)](-) anions therefore react each other to generate NH(3). For the Mg(NH(2))(2) + LiH systems, it is most likely that the Mg(NH(2)) decomposes to MgNH, H(+)cation, and [NH(2)](-) anion first, and then the released H(+) cation and [NH(2)]- anion either react each other to form NH(3) and then reacts with LiH, or directly react with Li(+) cation and H(-) anion if LiH is decomposed. Both of the reactions generate the LiNH(2) and the H(2). And the LiNH(2) further mixes with MgNH to form the LiMgN(2)H(3). The is the first step of a multi-step dehydrogenation process of the Mg(NH(2))(2)-LiH system [Isobe S, Ichikawa T, Leng H, Fujii H, Kojima Y. Hydrogen desorption processes in Li-Mg-N-H systems. J Phys Chem Solids 2008;69:22234.]. (C) 2009 International Association for Hydrogen Energy. Published by Elsevier Ltd. All rights reserved.
部门归属	[song, y.] harbin inst technol, sch mat sci & engn, weihai 264209, peoples r china. [yang, r.] chinese acad sci, inst met res, shenyang 110016, peoples r china.;song, y (reprint author), harbin inst technol, sch mat sci & engn, 2 w wenhua rd, weihai 264209, peoples r china;sy@hitwh.edu.cn
关键词	Magnesium Amide Electronic Structure Decomposition N-h System Reversible Hydrogen-storage Hydride Imides Li3n
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WOS记录号	WOS:000266783800024
引用统计	被引频次：21[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/32291
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Y. Song,R. Yang. Decomposition mechanism of magnesium amide Mg(NH(2))(2)[J]. International Journal of Hydrogen Energy,2009,34(9):3778-3783.
APA	Y. Song,&R. Yang.(2009).Decomposition mechanism of magnesium amide Mg(NH(2))(2).International Journal of Hydrogen Energy,34(9),3778-3783.
MLA	Y. Song,et al."Decomposition mechanism of magnesium amide Mg(NH(2))(2)".International Journal of Hydrogen Energy 34.9(2009):3778-3783.