First-principles study on the influence of component element substitution on the dehydrogenation ability of LiNH(2) hydrogen storage materials
文献类型：期刊论文
| 作者 | H. Zhang ; K. Z. Qi ; G. Y. Zhang ; D. Wu ; S. L. Zhu |
| 刊名 | Acta Physica Sinica
 |
| 出版日期 | 2009 |
| 卷号 | 58期号:11页码:8077-8082 |
| 关键词 | LiNH(2) hydrogen storage material density functional theory substitution behavior dehydrogenating properties n-h system functionals |
| ISSN号 | 1000-3290 |
| 中文摘要 | The influence mechanism of element substitution on the dehydrogenation ability of LiNH(2) was investigated by plane wave pseudo-potential method based on density functional theory. The binding energy, density of states (DOS) and overlap population were obtained by structure calculation, the stability of LiNH(2) structure and the binding nature between atoms were analyzed. Results showed that the bond strength between N and H is reduced when the U atoms of LiNH(2) are partially replaced by the Ca, Na, or Al atoms. The best effect is get by Al, Mg co-doping. The N atoms of U(Mg)NH(2) are partially replaced by the B, C, or P atoms, the effect of C is best. It is predicted that a hydrogen storage material with lower desorption temperature can be obtained by Mg, Al, C substitution to Li, N of LiNH(2). |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/32536]  |
| 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 | H. Zhang,K. Z. Qi,G. Y. Zhang,et al. First-principles study on the influence of component element substitution on the dehydrogenation ability of LiNH(2) hydrogen storage materials[J]. Acta Physica Sinica,2009,58(11):8077-8082. |
| APA | H. Zhang,K. Z. Qi,G. Y. Zhang,D. Wu,&S. L. Zhu.(2009).First-principles study on the influence of component element substitution on the dehydrogenation ability of LiNH(2) hydrogen storage materials.Acta Physica Sinica,58(11),8077-8082. |
| MLA | H. Zhang,et al."First-principles study on the influence of component element substitution on the dehydrogenation ability of LiNH(2) hydrogen storage materials".Acta Physica Sinica 58.11(2009):8077-8082. |
入库方式： OAI收割
来源：金属研究所
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