While the hydrogen storage property of bulk MgH2 is remarkable, the nanophase MgH2 is not completely understood. Wu et al. experimentally investigated the hydrogen storage properties of MgH 2/single walled carbon nanotube composite systems and found that, while all the carbon additives acted as effective composite phase, Single-walled carbon nanotubes exhibited the most prominent catalytic function to enhance the hydrogen storage properties of MgH2. We wish to confirm this role of single walled carbon nanotube in MgH2/single walled carbon nanotube using first principles calculation. We functionalized single walled carbon nanotube with MgH2 and hydrogenated. It is found that one can get a hydrogen storage capacity of 5.0-6.4 wt % with the hydrogen binding energy around 0.3 eV, in this carbon nanotube-8MgH2 complex. Our study confirms that the carbon nanotubes neither act as catalysts nor as a component of the composite phase.
|Journal||Asian Journal of Chemistry|
|Publication status||Published - 2013|
- Catalytic function
- Hydrogen storage
ASJC Scopus subject areas