Stability and bonding mechanism of ternary (Mg, Fe, Ni)H(2) hydrides from first principles calculations
文献类型：期刊论文
| 作者 | Y. Song ; W. C. Zhang ; R. Yang |
| 刊名 | International Journal of Hydrogen Energy
 |
| 出版日期 | 2009 |
| 卷号 | 34期号:3页码:1389-1398 |
| 关键词 | Hydride MgH(2) DFT Electronic structure hydrogen storage properties transition-metals magnesium mgh2 |
| ISSN号 | 0360-3199 |
| 中文摘要 | The stability and bonding mechanism of ternary magnesium based hydrides (Mg, X, Y)H(2), X or Y = Fe or Ni, were studied by means of electronic structure and total energy calculations using the FP-LAPW method within the GGA. The influence of the selected alloying elements on the stability of the hydride was determined from the difference between the total energy of the alloyed systems and those of the pure metal and the hydride. Full relaxation was carried out against the overall geometry of the supercell and the internal coordinates of the H atoms. The bonding interactions between the alloying atoms and their surrounding H atoms were estimated using the variation of the total energy against the coordinates of H atoms. The alloying elements, Fe and Ni, destabilised MgH(2). This combined with the weak bonds between the alloying elements and H atoms improved the dehydrogenation properties of MgH(2). (C) 2008 International Association for Hydrogen Energy. Published by Elsevier Ltd. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/32292]  |
| 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 | Y. Song,W. C. Zhang,R. Yang. Stability and bonding mechanism of ternary (Mg, Fe, Ni)H(2) hydrides from first principles calculations[J]. International Journal of Hydrogen Energy,2009,34(3):1389-1398. |
| APA | Y. Song,W. C. Zhang,&R. Yang.(2009).Stability and bonding mechanism of ternary (Mg, Fe, Ni)H(2) hydrides from first principles calculations.International Journal of Hydrogen Energy,34(3),1389-1398. |
| MLA | Y. Song,et al."Stability and bonding mechanism of ternary (Mg, Fe, Ni)H(2) hydrides from first principles calculations".International Journal of Hydrogen Energy 34.3(2009):1389-1398. |
入库方式： OAI收割
来源：金属研究所
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