MNSMS  Vol.3 No.1 B , January 2013
Yb-Decorated Carbon Nanotubes As a Potential Capacity Hydrogen Storage Medium
ABSTRACT
We report a first-principles study, which demonstrates that a single Yb atom coated on a single-walled nanotube (SWNT), B atom doped CNT and N atom doped CNT binds up to six hydrogen molecules. At high Yb coverage we show that a SWNT can strongly adsorb up to 3.18 wt% hydrogen. Yb-4f electrons have no contribution on the adsorp-tion of hydrogen molecules in Yb doped CNT. The charge analysis results show that 4f electrons remain in Yb. These results promote our fundamental understanding of dissociative adsorption of hydrogen in RE atom doped carbon nano-structures.

Cite this paper
H. Lei, H. Zhang and W. Wu, "Yb-Decorated Carbon Nanotubes As a Potential Capacity Hydrogen Storage Medium," Modeling and Numerical Simulation of Material Science, Vol. 3 No. 1, 2013, pp. 9-12. doi: 10.4236/mnsms.2013.31B003.
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