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题名: First-principles study of hydrogen absorption on Mg(0001) and formation of magnesium hydride
作者: Jiang, Tao1, 2, 3;  Sun, Li-Xian3;  Li, Wei-Xue1, 2
通讯作者: 李微雪
刊名: PHYSICAL REVIEW B
发表日期: 2010
DOI: 10.1103/PhysRevB.81.035416
卷: 81, 期:3, 页:035416—1-035416—9
收录类别: SCI
文章类型: Article
部门归属: 5
项目归属: 507
产权排名: 1;1
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Condensed Matter
研究领域[WOS]: Physics
英文摘要: The hydrogen absorption on Mg(0001) surfaces, penetration into the subsurface region, and transition toward magnesium hydride up to six monolayer absorption is studied by density-functional theory calculations. The favorable absorption sites are identified, and average absorption energies and their dependence on the coverage are calculated and analyzed by projected density of states. It is found that at lower absorption (less than one monolayer), H atoms prefer to adsorb at on-surface fcc sites, and the bonding strength increases with the absorption due to the enhanced hybridization between H and Mg substrates. We find that the H absorption in the subsurface region is energetically unfavorable until full monolayer H absorption on the Mg(0001) surfaces. After this, H absorption in the subsurface region becomes energetically and kinetically favorable, and forms a stable locale H-Mg-H trilayer (so-called surface hydride with local uptake of two monolayers). It is found that the H-Mg-H trilayers interact weakly with Mg substrates underneath and grow steadily by stacking with each other at constant average absorption energy. The H-Mg-H trilayers is proposed to be the precursors of the formation of magnesium hydride. It is found that when the number of the H-Mg-H trilayers is over three (six monolayer for overall uptake), the transition to the MgH2(110) would be energetically favorable.
关键词[WOS]: STORAGE PROPERTIES ;  METAL-SURFACES ;  THIN-FILMS ;  ADSORPTION ;  DISSOCIATION ;  MGH2 ;  ABSORPTION/DESORPTION ;  FUNCTIONALS ;  ENERGETICS ;  CATALYST
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000274002300106
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/103277
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, Lab Aerosp Catalysis & New Mat, Dalian 116023, Peoples R China

Recommended Citation:
Jiang, Tao,Sun, Li-Xian,Li, Wei-Xue. First-principles study of hydrogen absorption on Mg(0001) and formation of magnesium hydride[J]. PHYSICAL REVIEW B,2010,81(3):035416—1-035416—9.
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