Adsorption of water molecule on (001) and (110) surfaces of MgH2
文献类型：期刊论文
| 作者 | J. H. Dai ; Y. Song ; R. Yang |
| 刊名 | Surface Science
 |
| 出版日期 | 2011 |
| 卷号 | 605期号:13-14页码:1224-1229 |
| 关键词 | Water Chemisorption Hydrides Density functional theory ab-initio hydrogen generation hydrolysis reaction sodium-borohydride chemical hydrides dynamics mixtures rh(111) |
| ISSN号 | 0039-6028 |
| 中文摘要 | First principle calculations have been performed to explore the adsorption characteristics of water molecule on (001) and (110) surfaces of magnesium hydride. The stable adsorption configurations of water molecule on the surfaces of MgH2 were identified by comparing the total energies of different adsorption states. The (110) surface shows a higher reactivity with H2O molecule owing to the larger adsorption energy than the (001) surface, and the adsorption mechanisms of water molecule on the two surfaces were clarified from electronic structures. For both (001) and (110) surface adsorptions, the Op orbitals overlapped with the Mg s and p orbitals leading to interactions between O and Mg atoms and weakening the O-H bonds in water molecule. Due to the difference of the bonding strength between O and Mg atoms in the (001) and (110) surfaces, the adsorption energies and configurations of water molecule on the two surfaces are significantly different. (C) 2011 Elsevier B.V. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/30297]  |
| 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. Adsorption of water molecule on (001) and (110) surfaces of MgH2[J]. Surface Science,2011,605(13-14):1224-1229. |
| APA | J. H. Dai,Y. Song,&R. Yang.(2011).Adsorption of water molecule on (001) and (110) surfaces of MgH2.Surface Science,605(13-14),1224-1229. |
| MLA | J. H. Dai,et al."Adsorption of water molecule on (001) and (110) surfaces of MgH2".Surface Science 605.13-14(2011):1224-1229. |
入库方式： OAI收割
来源：金属研究所
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