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First-principles study of hydrogen absorption on Mg(0001) and formation of magnesium hydride
Jiang, Tao1,2,3; Sun, Li-Xian3; Li, Wei-Xue1,2; Li WX(李微雪)
刊名PHYSICAL REVIEW B
2010
DOI10.1103/PhysRevB.81.035416
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
关键词[WOS]STORAGE PROPERTIES ; METAL-SURFACES ; THIN-FILMS ; ADSORPTION ; DISSOCIATION ; MGH2 ; ABSORPTION/DESORPTION ; FUNCTIONALS ; ENERGETICS ; CATALYST
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.
语种英语
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WOS记录号WOS:000274002300106
引用统计
被引频次:20[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/103277
专题中国科学院大连化学物理研究所
通讯作者Li WX(李微雪)
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
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GB/T 7714
Jiang, Tao,Sun, Li-Xian,Li, Wei-Xue,et al. 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.
APA Jiang, Tao,Sun, Li-Xian,Li, Wei-Xue,&李微雪.(2010).First-principles study of hydrogen absorption on Mg(0001) and formation of magnesium hydride.PHYSICAL REVIEW B,81(3),035416—1-035416—9.
MLA Jiang, Tao,et al."First-principles study of hydrogen absorption on Mg(0001) and formation of magnesium hydride".PHYSICAL REVIEW B 81.3(2010):035416—1-035416—9.
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