First-Principles Calculation of the Crystal Structure and Stabilization of Mg-Ti-H System
文献类型：期刊论文
| 作者 | X. M. Du ; W. H. Li ; Y. Huang ; E. D. Wu |
| 刊名 | Acta Physico-Chimica Sinica
 |
| 出版日期 | 2011 |
| 卷号 | 27期号:12页码:2793-2798 |
| 关键词 | Mg(x)Ti((1-x))H(2) Crystal structure Pseudopotential plane-wave Stabilization hydrogen storage solid-solutions magnesium titanium hydride diffraction energetics kinetics behavior alloy |
| ISSN号 | 1000-6818 |
| 中文摘要 | First-principles calculations were performed to determine the equilibrium crystal structures, energetic properties, and stability of Mg(x)Ti((1-x))H(2) (x=0.25, 0.5, 0.75, 0.875) systems containing different amounts of titanium using the pseudopotential plane-wave method based on density functional theory. The calculation results show that the hydrogen atoms in the Mg(x)Ti((1-x))H(2) hydrides roughly occupy the tetrahedral interstitial sites. The calculated H Ti distances are less than the H Mg distances. This indicates that Ti has a more notable affinity for hydrogen than Mg. The bonding strength of H Mg is weaker when the Ti atom attracts surrounding hydrogen atoms. The stabilization and dehydrogenation temperatures of the hydrides Mg(x)Ti((1-x))H(2) are lower than those of MgH(2) with an increasing Ti content. This indicates that titanium can reduce the decomposition temperature of the Mg(x)Ti((1-x))H(2) hydrides and play a significant catalytic role in improving the dehydrogenation dynamic properties of the Mg(x)Ti((1-x))H(2) hydrides. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/30311]  |
| 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 | X. M. Du,W. H. Li,Y. Huang,et al. First-Principles Calculation of the Crystal Structure and Stabilization of Mg-Ti-H System[J]. Acta Physico-Chimica Sinica,2011,27(12):2793-2798. |
| APA | X. M. Du,W. H. Li,Y. Huang,&E. D. Wu.(2011).First-Principles Calculation of the Crystal Structure and Stabilization of Mg-Ti-H System.Acta Physico-Chimica Sinica,27(12),2793-2798. |
| MLA | X. M. Du,et al."First-Principles Calculation of the Crystal Structure and Stabilization of Mg-Ti-H System".Acta Physico-Chimica Sinica 27.12(2011):2793-2798. |
入库方式： OAI收割
来源：金属研究所
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