Intrinsic mechanisms on enhancement of hydrogen desorption from MgH2 by (001) surface doping
文献类型：期刊论文
| 作者 | Dai, J. H.2; Song, Y.2; Yang, R.1 |
| 刊名 | INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
 |
| 出版日期 | 2011-10-01 |
| 卷号 | 36期号:20页码:12939-12949 |
| 关键词 | Magnesium hydride Dehydrogenation Dopant Surface Ab initio simulation |
| ISSN号 | 0360-3199 |
| DOI | 10.1016/j.ijhydene.2011.07.062 |
| 通讯作者 | Song, Y.(ysongster@gmail.com) |
| 英文摘要 | A first principle study was carried out to investigate the dehydrogenation properties of metal (001) surface doped MgH2. 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 TiH2 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 Mg2NiH4 phase, in the Ni doped MgH2 (001) surface. Therefore, the improvement of the dehydrogenation properties of Ni doped system is expectable due to the formation of thermodynamically less stable Mg2NiH4 phase. Copyright (C) 2011, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved. |
| 资助项目 | National Basic Research Programme of China[2011CB606400-G] ; Natural Science Foundation of Shandong, China[ZR2010BM034] ; Fundamental Research Funds for the Central Universities[HIT.IBRSEM.2009144] |
| WOS研究方向 | Chemistry ; Electrochemistry ; Energy & Fuels |
| 语种 | 英语 |
| WOS记录号 | WOS:000295756600031 |
| 出版者 | PERGAMON-ELSEVIER SCIENCE LTD |
| 资助机构 | National Basic Research Programme of China ; Natural Science Foundation of Shandong, China ; Fundamental Research Funds for the Central Universities |
| 源URL | [http://ir.imr.ac.cn/handle/321006/104957]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Song, Y. |
| 作者单位 | 1.Chinese Acad Sci, Inst Met Res, Shenyang 110016, Peoples R China 2.Harbin Inst Technol, Sch Mat Sci & Engn, Weihai 264209, Peoples R China |
| 推荐引用方式 GB/T 7714 | Dai, J. H.,Song, Y.,Yang, R.. Intrinsic mechanisms on enhancement of hydrogen desorption from MgH2 by (001) surface doping[J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,2011,36(20):12939-12949. |
| APA | Dai, J. H.,Song, Y.,&Yang, R..(2011).Intrinsic mechanisms on enhancement of hydrogen desorption from MgH2 by (001) surface doping.INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,36(20),12939-12949. |
| MLA | Dai, J. H.,et al."Intrinsic mechanisms on enhancement of hydrogen desorption from MgH2 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
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