Na-coated hexagonal B36 as superior hydrogen storage materials
Joint Authors
Ye, Xiao Juan
Teng, Zi Wei
Yang, Xiao Le
Liu, Chun Sheng
Source
Journal of Saudi Chemical Society
Issue
Vol. 22, Issue 1 (31 Jan. 2018), pp.84-89, 6 p.
Publisher
Publication Date
2018-01-31
Country of Publication
Saudi Arabia
No. of Pages
6
Main Subjects
Abstract EN
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.
American Psychological Association (APA)
Ye, Xiao Juan& Teng, Zi Wei& Yang, Xiao Le& Liu, Chun Sheng. 2018. Na-coated hexagonal B36 as superior hydrogen storage materials. Journal of Saudi Chemical Society،Vol. 22, no. 1, pp.84-89.
https://search.emarefa.net/detail/BIM-787914
Modern Language Association (MLA)
Ye, Xiao Juan…[et al.]. Na-coated hexagonal B36 as superior hydrogen storage materials. Journal of Saudi Chemical Society Vol. 22, no. 1 (Jan. 2018), pp.84-89.
https://search.emarefa.net/detail/BIM-787914
American Medical Association (AMA)
Ye, Xiao Juan& Teng, Zi Wei& Yang, Xiao Le& Liu, Chun Sheng. Na-coated hexagonal B36 as superior hydrogen storage materials. Journal of Saudi Chemical Society. 2018. Vol. 22, no. 1, pp.84-89.
https://search.emarefa.net/detail/BIM-787914
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 89
Record ID
BIM-787914