Document Type
Article
Original Publication Date
2009
Journal/Book/Conference Title
Applied Physics Letters
Volume
94
Issue
1
DOI of Original Publication
10.1063/1.3058678
Date of Submission
April 2015
Abstract
Using density functional theory, we show that Li decorated B doped heterofullerene (Li12C48B12) has the following desired properties of a hydrogen storagematerial. (1) The Li atoms remain isolated. (2) Through charge transfer to electron deficient C48B12 heterofullerene, the Li atoms become positively charged. (3) Each Li atom is able to bind up to three H2molecules, which remain in molecular form, and the binding energies of successive H2molecules are in the range of 0.135–0.172 eV/H2, suitable for ambient temperature storage. (4) The gravimetric density reaches the 9 wt % limit necessary for applications in the mobile industry.
Rights
Sun, Q., Wang, Q., Jena, P. Functionalized heterofullerenes for hydrogen storage. Applied Physics Letters, 94, 013111 (2009). Copyright © 2009 AIP Publishing LLC.
Is Part Of
VCU Physics Publications
Comments
Originally published at http://dx.doi.org/10.1063/1.3058678