| Mechanism of the influence of the interaction between interstitial H atom and doped atom on the dehydrogenation performance of LiNH2 | |
| Lu Guang-Xia1; Zhang Hui1; Zhang Guo-Ying1; Liang Ting1; Li Dan1; Zhu Sheng-Long2 | |
| Corresponding Author | Zhang Hui(Huizhangking@sina.com) |
| 2011-11-01 | |
| Source Publication | ACTA PHYSICA SINICA
 |
| ISSN | 1000-3290 |
| Volume | 60Issue:11Pages:5 |
| Abstract | The first-principles plane-wave pseudopotential method based on the density functional theory is used to investigate the mechanism of the influence of interaction between interstitial H atom defect and doped atom on the dehydrogenation performance of LiNH2. We obtain the most stable structure of LiNH2 by geometrical optimization, and calculate the binding-energies, interstitial H atom defect formation energies, densities of states (DOSs), and electric charge populations for LiNH2 and doped LiNH2. Studies show that the results of binding-energy cannot reflect the dehydrogenating properties of LiNH2 and doped LiNH2. In equilibrium, there are a number of interstitial H atom defects; the formation energy of interstitial H atom defect is reduced by doping Mg and Ti, which increases the concentration of interstitial H atoms. Interstitial H atoms can induce the defect energy level in the gap, which reduces the width of the gap, and improves the dehydrogenation performance of LiNH2. The strength of N-H bond in [NH2](-) is weakened by interstitial H atom, so that hydrogen atoms in LiNH2 is relatively easy to release. The covalent bond between interstitial H atom and N atom of [NH2](-) explains the escape of NH3 from the dehydrogenation reaction of LiNH2 system. The strengths of N-H bonds are not equal in doped LiNH2 a part of N-H bonds are weaker, and other N-H bonds are strong, the hydrogen atoms are easy to release from weaker N-H bonds. |
| Keyword | hydrogen storage materials first-principles calculation defect dehydrogenation mechanics |
| Funding Organization | National High Technology Research and Development of China ; Education Bureau of Liaoning Province of China |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | National High Technology Research and Development of China[2009AA05Z105] ; Education Bureau of Liaoning Province of China[2009S099] ; Education Bureau of Liaoning Province of China[2008511] |
| WOS Research Area | Physics |
| WOS Subject | Physics, Multidisciplinary |
| WOS ID | WOS:000298442100081 |
| Publisher | CHINESE PHYSICAL SOC |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/103583 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Zhang Hui |
| Affiliation | 1.Shenyang Normal Univ, Coll Phys Sci ancl Technol, Shenyang 110034, Peoples R China 2.Chinese Acad Sci, Inst Met Res, State Key Lab Corros & Protect, Shenyang 110016, Peoples R China |
| Recommended Citation GB/T 7714 | Lu Guang-Xia,Zhang Hui,Zhang Guo-Ying,et al. Mechanism of the influence of the interaction between interstitial H atom and doped atom on the dehydrogenation performance of LiNH2[J]. ACTA PHYSICA SINICA,2011,60(11):5. |
| APA | Lu Guang-Xia,Zhang Hui,Zhang Guo-Ying,Liang Ting,Li Dan,&Zhu Sheng-Long.(2011).Mechanism of the influence of the interaction between interstitial H atom and doped atom on the dehydrogenation performance of LiNH2.ACTA PHYSICA SINICA,60(11),5. |
| MLA | Lu Guang-Xia,et al."Mechanism of the influence of the interaction between interstitial H atom and doped atom on the dehydrogenation performance of LiNH2".ACTA PHYSICA SINICA 60.11(2011):5. |
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