A first-principles study of the catalytic mechanism of the dehydriding reaction of LiNH(2) through adding Ti catalysts
文献类型：期刊论文
| 作者 | H. Zhang ; G. L. Liu ; K. Z. Qi ; G. Y. Zhang ; M. Z. Xiao ; S. L. Zhu |
| 刊名 | Chinese Physics B
 |
| 出版日期 | 2010 |
| 卷号 | 19期号:4 |
| 关键词 | LiNH(2) first-principles calculation dehydrogenating properties Ti catalytic mechanism density-functional theory hydrogen storage properties destabilization clusters nitride |
| ISSN号 | 1674-1056 |
| 中文摘要 | Experiments on a ball milled mixture with a 1:1 molar ratio of LiNH(2) and LiH with a small amount (1 mol %) of Ti(nano), TiCl(3) and TiO(2)(nano) have revealed a superior catalytic effect on Li-N-H hydrogen storage materials. In the x-ray diffraction profiles, no trace of Ti(nano), TiCl(3) and TiO(2)(nano) was found in these doped composites, by which we deduced that Ti atoms enter LiNH(2) by partial element substitution. A first-principles plane-wave pseudopotential method based on density functional theory has been used to investigate the catalytic effects of Ti catalysts on the dehydrogenating properties of LiNH(2) system. The results show that Ti substitution can reduce the dehydrogenation reaction activation energy of LiNH(2) and improve the dehydrogenating properties of LiNH(2). Based on the analysis of the density of states and overlap populations for LiNH(2) before and after Ti substitution, it was found that the stability of the system of LiNH(2) is reduced, which originates from the increase of the valence electrons at the Fermi level (E(F)) and the decrease of the highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gap (Delta E(H-L)) near E(F). The catalytic effect of Ti on the dehydrogenating kinetics of LiNH(2) may be attributed to the reduction of average populations between N-H per unit bond length (nm(-1)), which leads to the reduction of the chemical bond strength of N-H. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/31688]  |
| 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. L. Liu,K. Z. Qi,et al. A first-principles study of the catalytic mechanism of the dehydriding reaction of LiNH(2) through adding Ti catalysts[J]. Chinese Physics B,2010,19(4). |
| APA | H. Zhang,G. L. Liu,K. Z. Qi,G. Y. Zhang,M. Z. Xiao,&S. L. Zhu.(2010).A first-principles study of the catalytic mechanism of the dehydriding reaction of LiNH(2) through adding Ti catalysts.Chinese Physics B,19(4). |
| MLA | H. Zhang,et al."A first-principles study of the catalytic mechanism of the dehydriding reaction of LiNH(2) through adding Ti catalysts".Chinese Physics B 19.4(2010). |
入库方式： OAI收割
来源：金属研究所
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