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题名: Endohedral BN metallofullerene M@B36N36 complex as promising hydrogen storage materials
作者: Wen, Shu-Hao1, 2;  Deng, Wei-Qiao1;  Han, Ke-Li2
刊名: JOURNAL OF PHYSICAL CHEMISTRY C
发表日期: 2008-08-14
DOI: 10.1021/jp801893f
卷: 112, 期:32, 页:12195-12200
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences ;  Technology
类目[WOS]: Chemistry, Physical ;  Nanoscience & Nanotechnology ;  Materials Science, Multidisciplinary
研究领域[WOS]: Chemistry ;  Science & Technology - Other Topics ;  Materials Science
英文摘要: By using first-principles calculations within the frame of the density functional theory, we have investigated the encapsulation of metal atoms (Li, Na, Be, Mg, and Ti) in a B36N36 cage and the effects of endohedral metal atoms on hydrogen storage in the B36N36. The calculations showed that the chemisorption energies of the H on the B36N36 cage shell can be modified by the charged endohedral metal atom in the B36N36 cage, due to the electrostatic interaction and polarization of the cage electrons. Endohedral metal atoms also exert influences on H-2 molecules residing inside the B36N36 cage. For Ti@B36N36, we predict a high hydrogen content (8 wt %) structure with a full H coverage on the outer cage shell and with the Kubas complex in the inner cavity.
关键词[WOS]: WALLED CARBON NANOTUBES ;  RESOLUTION ELECTRON-MICROSCOPY ;  MOLECULAR-ORBITAL CALCULATIONS ;  BORON-NITRIDE ;  AMMONIA-BORANE ;  CLUSTERS ;  ADSORPTION ;  STABILITY ;  CAGE ;  DEHYDROGENATION
语种: 英语
WOS记录号: WOS:000258290100025
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/141197
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.Nanyang Technol Univ, Sch Math & Phys Sci, Div Chem & Biol Chem, Singapore 637616, Singapore
2.Chinese Acad Sci, State Key Lab Mol React Dynam, Dalian Inst Chem Phys, Dalian 116023, Peoples R China

Recommended Citation:
Wen, Shu-Hao,Deng, Wei-Qiao,Han, Ke-Li. Endohedral BN metallofullerene M@B36N36 complex as promising hydrogen storage materials[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2008,112(32):12195-12200.
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