Na-coated hexagonal B36 as superior hydrogen storage materials
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 hybridiza...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2018-01-01
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| Series: | Journal of Saudi Chemical Society |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S131961031730087X |