Author(s)

Hong-Wen Lei, Hong Zhang, Wei-Dong Wu

College of Physical Science and Technology, Sichuan University, Chengdu 610065, China.
Institution of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China.
Science and Technology on Plasma physics Laboratory, Research Center of Laser Fusion, China Academy of Engineering Physics, Mianyang 621900, China.

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.

Hydrogen Adsorption; Carbon Nanotubes; Density of States

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. 1B, 2013, pp. 9-12. doi: 10.4236/mnsms.2013.31B003.