First-principles study on influence of alloying element substitution on dehydrogenation ability of Li(4) BN(3) H(10) hydrogen storage materials
文献类型：期刊论文
| 作者 | H. Zhang ; G. Y. Zhang ; M. Z. Xiao ; G. X. Lu ; S. L. Zhu ; K. Zhang |
| 刊名 | Acta Physica Sinica
 |
| 出版日期 | 2011 |
| 卷号 | 60期号:4 |
| 关键词 | hydrogen storage materials first-principles calculation element substitution dehydrogenation linh2 |
| ISSN号 | 1000-3290 |
| 中文摘要 | A first-principles plane-wave pseudopotential method based on the density functional theory is used to investigate the dehydrogenation properties and the influence mechanism of Li(4)BN(3)H(10) hydrogen storage materials. The binding energy, the density of states and the Mulliken overlap population are calculated. The results show that the binding energy of crystal has no direct correlation with the dehydrogenation ability of (LiM)(4)BN(3)H(10)(M = Ni, Ti, Al, Mg). The width of band gap and the energy level of impurity are key factors to affect the dehydrogenation properties of (LiM)(4)BN(3)H(10) hydrogen storage materials: the wider the energy gap is, the more strongly the electron is bound to the bond, the more difficulty the bond breaks, and the higher wile the dehydrogenation temperature be. Alloying introduces the impurity energy level in band gap, which leads the Fermi level to enter into the conduction band and the bond to be weakened, thereby resulting in the improvement of the dehydrogenation properties of Li(4)BN(3)H(10). It is found from the charge population analysis that the bond strengths of N-H and B-H are weakened by alloying, which improves the dehydrogenation properties of Li(4)BN(3)H(10). |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/30875]  |
| 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,G. Y. Zhang,M. Z. Xiao,et al. First-principles study on influence of alloying element substitution on dehydrogenation ability of Li(4) BN(3) H(10) hydrogen storage materials[J]. Acta Physica Sinica,2011,60(4). |
| APA | H. Zhang,G. Y. Zhang,M. Z. Xiao,G. X. Lu,S. L. Zhu,&K. Zhang.(2011).First-principles study on influence of alloying element substitution on dehydrogenation ability of Li(4) BN(3) H(10) hydrogen storage materials.Acta Physica Sinica,60(4). |
| MLA | H. Zhang,et al."First-principles study on influence of alloying element substitution on dehydrogenation ability of Li(4) BN(3) H(10) hydrogen storage materials".Acta Physica Sinica 60.4(2011). |
入库方式： OAI收割
来源：金属研究所
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