Intrinsic mechanisms on enhancement of hydrogen desorption from MgH(2) by (001) surface doping
文献类型：期刊论文
| 作者 | J. H. Dai ; Y. Song ; R. Yang |
| 刊名 | International Journal of Hydrogen Energy
 |
| 出版日期 | 2011 |
| 卷号 | 36期号:20页码:12939-12949 |
| 关键词 | Magnesium hydride Dehydrogenation Dopant Surface Ab initio simulation density-functional theory total-energy calculations doped mg(0001) surface wave basis-set magnesium hydride ab-initio sorption properties storage properties transition-metals ni |
| ISSN号 | 0360-3199 |
| 中文摘要 | A first principle study was carried out to investigate the dehydrogenation properties of metal (001) surface doped MgH(2). Site preference of dopants was identified and dehydrogenation properties of the doped systems were analyzed based on the total energy and electronic structure calculations. It was shown that Al and Ti prefer to substitute for Mg atoms, whereas Mn and Ni prefer to occupy interstitial sites. The mechanisms that dopants improve the dehydrogenation properties of the considered systems were clarified. Al weakens the interactions between the Mg and the H atoms and has high potential to drive a formation of an Al Mg cluster, and therefore improves the dehydrogenation performance of the Al doped system. Ti strongly interacts with its neighboring H atoms, distorts their positions, and could potentially generate a TiH(2) phase by attracting two H atoms. Mn greatly distorts the surface structure and causes a dramatic reduction on the dehydrogenation energy in the Mn interstitially doped system. A Ni H tetrahedral cluster is observed, which acts as a seed to form Mg(2)NiH(4) phase, in the Ni doped MgH(2) (001) surface. Therefore, the improvement of the dehydrogenation properties of Ni doped system is expectable due to the formation of thermodynamically less stable Mg(2)NiH(4) phase. Copyright (C) 2011, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/30296]  |
| 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 | J. H. Dai,Y. Song,R. Yang. Intrinsic mechanisms on enhancement of hydrogen desorption from MgH(2) by (001) surface doping[J]. International Journal of Hydrogen Energy,2011,36(20):12939-12949. |
| APA | J. H. Dai,Y. Song,&R. Yang.(2011).Intrinsic mechanisms on enhancement of hydrogen desorption from MgH(2) by (001) surface doping.International Journal of Hydrogen Energy,36(20),12939-12949. |
| MLA | J. H. Dai,et al."Intrinsic mechanisms on enhancement of hydrogen desorption from MgH(2) by (001) surface doping".International Journal of Hydrogen Energy 36.20(2011):12939-12949. |
入库方式： OAI收割
来源：金属研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。