First-principles study on the influence of component element substitution on the dehydrogenation ability of LiNH2 hydrogen storage materials
文献类型：期刊论文
| 作者 | Zhang Hui1; Qi Ke-Zhen1; Zhang Guo-Ying1; Wu Di1; Zhu Sheng-Long2 |
| 刊名 | ACTA PHYSICA SINICA
 |
| 出版日期 | 2009-11-01 |
| 卷号 | 58期号:11页码:8077-8082 |
| 关键词 | LiNH2 hydrogen storage material density functional theory substitution behavior dehydrogenating properties |
| ISSN号 | 1000-3290 |
| 通讯作者 | Zhang Hui(Huizhangking@sina.com) |
| 英文摘要 | The influence mechanism of element substitution on the dehydrogenation ability of LiNH2 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 LiNH2 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 LiNH2 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)NH2 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 LiNH2. |
| 资助项目 | National High Technology Research & Development of China[2009AA05Z105] ; Education Bureau of Liaoning Province of China[2008S345] ; Education Bureau of Liaoning Province of China[2008511] ; Education Bureau of Liaoning Province of China[2007T165] |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000271835200109 |
| 出版者 | CHINESE PHYSICAL SOC |
| 资助机构 | National High Technology Research & Development of China ; Education Bureau of Liaoning Province of China |
| 源URL | [http://ir.imr.ac.cn/handle/321006/97747]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Zhang Hui |
| 作者单位 | 1.Shenyang Normal Univ, Coll Phys Sci & Technol, Shenyang 110034, Peoples R China 2.Chinese Acad Sci, Inst Met Res, State Key Lab Corros & Protect, Shenyang 110016, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang Hui,Qi Ke-Zhen,Zhang Guo-Ying,et al. First-principles study on the influence of component element substitution on the dehydrogenation ability of LiNH2 hydrogen storage materials[J]. ACTA PHYSICA SINICA,2009,58(11):8077-8082. |
| APA | Zhang Hui,Qi Ke-Zhen,Zhang Guo-Ying,Wu Di,&Zhu Sheng-Long.(2009).First-principles study on the influence of component element substitution on the dehydrogenation ability of LiNH2 hydrogen storage materials.ACTA PHYSICA SINICA,58(11),8077-8082. |
| MLA | Zhang Hui,et al."First-principles study on the influence of component element substitution on the dehydrogenation ability of LiNH2 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
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。