na-coated hexagonal b36 as superior hydrogen storage materials
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ID: 246158
2018
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Abstract
Based on van der Waals corrected density functional theory, we show that Na atoms acting as decoration metals are not inclined to form clusters due to a large binding energy of 3.31 eV, indicating a promising good reversible hydrogen storage. Both the polarization mechanism and the orbital hybridizations contribute to the adsorption of hydrogen molecules (storage capacity of 4.4 wt%) with optimal adsorption energy of 0.25 eV/H2. Additionally, the dimerization of these isolated B36 does not remarkably affect the number of adsorbed H2 per Na atom. Our results may serve as a guide in the design of new hydrogen storage materials based on low-dimension boron clusters.
| Reference Key |
ye2018journalna-coated
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|---|---|
| Authors | ;Xiao-Juan Ye;Zi-Wei Teng;Xiao-Le Yang;Chun-Sheng Liu |
| Journal | zaporožskij medicinskij Žurnal |
| Year | 2018 |
| DOI |
10.1016/j.jscs.2017.07.006
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