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学科主题: 物理化学
题名: Endohedral BN metallofullerene M@B36N36 complex as high capacity hydrogen storage materials
作者: Wen SH(温书豪) ;  Deng WQ(邓伟侨) ;  Han KL(韩克利)
会议名称: The 2008 Asian Conference on Nanoscience and Nanotechnology
会议日期: 2008-11-03
出版日期: 2008-11-03
会议地点: 新加坡
通讯作者: 韩克利
部门归属: 十一室
主办者: 新加坡南洋理工大学
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 H2 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.
语种: 中文
内容类型: 会议论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/113432
Appears in Collections:中国科学院大连化学物理研究所_会议论文

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Recommended Citation:
Wen SH,Deng WQ,Han KL. Endohedral BN metallofullerene M@B36N36 complex as high capacity hydrogen storage materials[C]. 见:The 2008 Asian Conference on Nanoscience and Nanotechnology. 新加坡. 2008-11-03.
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