Na-coated hexagonal B36 as superior hydrogen storage materials

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...

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Bibliographic Details
Main Authors: Xiao-Juan Ye, Zi-Wei Teng, Xiao-Le Yang, Chun-Sheng Liu
Format: Article
Language:English
Published: Elsevier 2018-01-01
Series:Journal of Saudi Chemical Society
Subjects:
Hydrogen Storage
Density functional theory
B36 cluster
Polarization mechanism
Orbital hybridizations
Online Access:http://www.sciencedirect.com/science/article/pii/S131961031730087X

Internet

http://www.sciencedirect.com/science/article/pii/S131961031730087X

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