1. Sodium decorated net-Y nanosheet for hydrogen storage and adsorption mechanism: A first-principles study*
- Author
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Yuhong Chen, Yunlei Wang, and Yunhui Wang
- Subjects
Materials science ,Binding energy ,General Physics and Astronomy ,02 engineering and technology ,021001 nanoscience & nanotechnology ,01 natural sciences ,Hydrogen storage ,Adsorption ,Hydrogen fuel ,0103 physical sciences ,Molecule ,Gravimetric analysis ,Physical chemistry ,Density functional theory ,010306 general physics ,0210 nano-technology ,Nanosheet - Abstract
Using first-principles calculations based on density functional theory (DFT), we investigate the potential hydrogen storage capacity of the Na-decorated net-Y single layer nanosheet. For double-side Na decoration, the average binding energy is 1.54 eV, which is much larger than the cohesive energy of 1.13 eV for bulk Na. A maximum of four H2 molecules can be adsorbed around each Na with average adsorption energies of 0.25–0.32 eV/H2. Also, H2 storage gravimetric of 8.85 wt% is obtained, and this meets the U.S. Department of Energy (DOE) ultimate target. These results are instrumental in seeking a promising hydrogen energy carrier.
- Published
- 2020
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