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 3.31eV, indicating a promising good reversible hydrogen storage. Both the polarization mechanism and the orbital hybridizat...

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Bibliographic Details
Published inJournal of Saudi Chemical Society Vol. 22; no. 1; pp. 84 - 89
Main Authors Ye, Xiao-Juan, Teng, Zi-Wei, Yang, Xiao-Le, Liu, Chun-Sheng
Format Journal Article
LanguageEnglish
Published Riyadh, Saudi Arabia Elsevier B.V 01.01.2018
Saudi Chemical Society
Elsevier
Subjects
B36 cluster
Density functional theory
Hydrogen Storage
Orbital hybridizations
Polarization mechanism
B36 cluster
Density functional theory
Orbital hybridizations
Hydrogen Storage
Polarization mechanism
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Summary: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 3.31eV, 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 4.4wt%) with optimal adsorption energy of 0.25eV/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.
ISSN:1319-6103
DOI:10.1016/j.jscs.2017.07.006