Influence of dopants Ti and Ni on bonding interactions and dehydrogenation properties of lithium alanate
文献类型：期刊论文
| 作者 | Y. Song ; J. H. Dai ; X. M. Liang ; R. Yang |
| 刊名 | Physical Chemistry Chemical Physics
 |
| 出版日期 | 2010 |
| 卷号 | 12期号:36页码:10942-10949 |
| 关键词 | reversible hydrogen storage aluminum-hydride thermal-decomposition electronic-structure lialh4 naalh4 transformations 1st-principles mechanisms desorption |
| ISSN号 | 1463-9076 |
| 中文摘要 | We report a study of the influence of Ti and Ni dopants on the stability and bonding interactions of LiAlH(4) using the first-principles method. Both the Ti and the Ni prefer to occupy an interstitial site in the LiAlH(4) owing to lower occupation energies estimated from the total energy calculations. Calculations show that the bonding interactions between the Al and the H atoms within the [AlH(4)] groups were significantly reduced by the dopants, and both the stability and the geometry of the [AlH(4)] group were distorted in the doped LiAlH(4) systems. However, Ti and Ni use different mechanisms to improve the dehydrogenation properties of LiAlH(4). The Ti dopant tends to interact with the Al atom in its neighbouring [AlH(4)] to 'free' the H atoms from these [AlH(4)] groups. The effect of Ni dopant on the stability and the bonding interactions of the LiAlH(4) is due to the induction of the Ni d electrons that could cause a bonding interaction between the Ni and the Al atoms, strengthening the interactions between the Li and the H atoms, and 'freeing' the H atoms from the neighbouring [AlH(4)] groups as well. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/31444]  |
| 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 | Y. Song,J. H. Dai,X. M. Liang,et al. Influence of dopants Ti and Ni on bonding interactions and dehydrogenation properties of lithium alanate[J]. Physical Chemistry Chemical Physics,2010,12(36):10942-10949. |
| APA | Y. Song,J. H. Dai,X. M. Liang,&R. Yang.(2010).Influence of dopants Ti and Ni on bonding interactions and dehydrogenation properties of lithium alanate.Physical Chemistry Chemical Physics,12(36),10942-10949. |
| MLA | Y. Song,et al."Influence of dopants Ti and Ni on bonding interactions and dehydrogenation properties of lithium alanate".Physical Chemistry Chemical Physics 12.36(2010):10942-10949. |
入库方式： OAI收割
来源：金属研究所
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