Journal
APPLIED SURFACE SCIENCE
Volume 535, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.apsusc.2020.147683
Keywords
Porous hydrogen substituted graphyne; Hydrogen storage; Li decoration; Density functional theory
Categories
Funding
- National Natural Science Foundation of China [11704195, 51702165, 11864033, 11804160]
- Qing Lan Project
- Natural Science Foundation of Jiangsu Province [BK20170821]
- Natural Science Foundation of Shandong Province [ZR2019MA042]
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The hydrogen storage behavior of Li-decorated two-dimensional porous hydrogen substituted graphyne (HsGY) was studied, revealing the potential of Li-decorated HsGY as a new medium for H2 storage.
Two dimensional porous hydrogen substituted graphyne (HsGY), a new member of carbon allotropes, has been synthesized recently (Yang et al., 2019). Here, the hydrogen storage behaviors of Li-decorated HsGY are investigated by using the first-principles calculations. It is found that the Li atom prefers to adsorb over the center of a hexagon ring with the binding energy of - 1.91 eV. The interaction between Li and HsGY is attributed to the hybridization and polarization mechanisms. Each Li atom can attach at most four H-2 without dissociation of H-2 molecule. For double-side Li-decorated HsGY, the H-2 gravimetric density can reach up to 11.35 wt%, with the average adsorption energy of -0.25 eV/H-2. Our numerical results reveal Li-decorated HsGY could be considered as a new potential H-2 storage medium.
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