(Nd1.5Mg0.5)Ni-7-Based Compounds: Structural and Hydrogen Storage Properties
文献类型：期刊论文
| 作者 | Q. G. Zhang ; B. Zhao ; M. H. Fang ; C. R. Liu ; Q. M. Hu ; F. Fang ; D. L. Sun ; L. Z. Ouyang ; M. Zhu |
| 刊名 | Inorganic Chemistry
 |
| 出版日期 | 2012 |
| 卷号 | 51期号:5页码:2976-2983 |
| 关键词 | initio molecular-dynamics total-energy calculations wave basis-set situ x-ray crystal-structure alloys absorption system mg phase |
| ISSN号 | 0020-1669 |
| 中文摘要 | The structural and hydrogen storage properties of (Nd1.5Mg0.5)Ni-7-based alloys (i.e., A(2)B(7)-type) with a coexistence of two structures (hexagonal 2H and rhombohedral 3R) are investigated in this study. In both 2H- and 3R-type A(2)B(7) structures, Mg atoms occupy Nd sites of Laves-type AB(2) subunits rather than those of AB(5) subunits because Mg substitution for Nd in the AB(2) subunits more significantly strengthens the ionic bond in the system. An increase in the A-atomic radius or the B-atomic radius stabilizes the 2H structure, but a decrease in the A-atomic radius or the B-atomic radius is favorable for formation of the 3R structure. The 2H-A(2)B(7) and 3R-A(2)B(7) phases in each alloy have quite similar equilibrium pressures upon hydrogen absorption and desorption, which show a linear relationship with the average subunit volume. The hydriding enthalpy for the (Nd1.5Mg0.5)Ni-7 compound is about -29.4 kJ/mol H-2 and becomes more negative with partial substitution of La for Nd and Co/Cu for Ni but less negative with partial substitution of Y for Nd. |
| 原文出处 | |
| 公开日期 | 2013-02-05 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/60453]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 推荐引用方式 GB/T 7714 | Q. G. Zhang,B. Zhao,M. H. Fang,et al. (Nd1.5Mg0.5)Ni-7-Based Compounds: Structural and Hydrogen Storage Properties[J]. Inorganic Chemistry,2012,51(5):2976-2983. |
| APA | Q. G. Zhang.,B. Zhao.,M. H. Fang.,C. R. Liu.,Q. M. Hu.,...&M. Zhu.(2012).(Nd1.5Mg0.5)Ni-7-Based Compounds: Structural and Hydrogen Storage Properties.Inorganic Chemistry,51(5),2976-2983. |
| MLA | Q. G. Zhang,et al."(Nd1.5Mg0.5)Ni-7-Based Compounds: Structural and Hydrogen Storage Properties".Inorganic Chemistry 51.5(2012):2976-2983. |
入库方式： OAI收割
来源：金属研究所
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