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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.
Highlights
As one of the most abundant elements in the universe, hydrogen is receiving increasing attention as an friendly and clean energy for environment [1]
Our results show that the hydrogen storage ability of SWCNT can be enhanced by doping Yb atoms and Yb-4f electrons have no contribution on the hydrogen adsorption but Yb-5d
To search for hydrogen-storage nanostructures consisting of combination of carbon nanotubes and Yb, we consider a pristine (8,0) CNT and the case of boron substitutional doping, nitrogen substitutional doping CNT to examine the local structure of the Yb attachment
Summary
As one of the most abundant elements in the universe, hydrogen is receiving increasing attention as an friendly and clean energy for environment [1]. Traditional methods to store hydrogen include using compressed gaseousor liquid H2, which demands high pressure and/or low temperature, or using solids that adsorb H2. It has been found that hydrogen on pure CNT currently falls short of the DOE targets This is attributed to the weak interaction between hydrogen molecules and the carbon materials by physisorption [8,9]. Ytterbium (Yb), a member of the rare earth group metals with a filled f shell and a divalent electronic character, had not been studied for hydrogen adsorption when it attached to (8,0) SWCNT. Our results show that the hydrogen storage ability of SWCNT can be enhanced by doping Yb atoms and Yb-4f electrons have no contribution on the hydrogen adsorption but Yb-5d
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