期刊
MICROELECTRONICS JOURNAL
卷 40, 期 4-5, 页码 863-866出版社
ELSEVIER SCI LTD
DOI: 10.1016/j.mejo.2008.11.021
关键词
Hydrogen storage; Doped carbon nanotube; Density functional theory
Different boron-doped carbon nanotubes with dispersed Ni atoms as potential hydrogen storage materials are investigated using first-principles density functional theory. Our results show that substitution of neighboring two carbon atoms with boron atoms can improve the adsorption of Ni atom on the tube and fix the Ni atom around boron atoms, which prevent the aggregation of the Ni atoms on the surface. It is also found that this kind of boron-doped SWNT with Ni as catalyst has large hydrogen storage capacity. (C) 2008 Elsevier Ltd. All rights reserved.
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