Hydrogen storage by BeO nano-cage: A DFT study
Abstract
First-principles calculations based on density functional theory were performed to study the hydrogen adsorption and H2 storage on the beryllium oxide nano-cage (BeONC). The adsorption of H2 molecules on the nano-cage depends on the polarization and charge of the atom surface. The transfer of charge from the Be atom to its neighboring O atoms in the surface of the cluster indicates the ionic character of the Besbnd O bond, so that Besbnd O bonds are polarized. The results show that the H2 molecule is significantly adsorbed on the BeONC surface, so that the H2 prefers to be adsorbed atop a Be atom as compared to oxygen atoms of the cluster surface. Our calculations also reveal that the gravimetric uptake can overpass the value of 7.6 wt% with an average adsorbed energy (Eads) of -0.11 eV. These findings have important implications on designing of hydrogen storage materials and significantly broadening the spectrum of strategies for fabricating of new nanostructures to enhance hydrogen storage capacity.
- Publication:
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Applied Surface Science
- Pub Date:
- April 2016
- DOI:
- 10.1016/j.apsusc.2016.01.239
- Bibcode:
- 2016ApSS..368...76B
- Keywords:
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- BeO;
- Hydrogen storage;
- nano-cage;
- DFT