Journal
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
Volume 39, Issue 30, Pages 17104-17111Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ijhydene.2014.07.182
Keywords
Hydrogen storage; Li-decorated graphyne; van der Waals correction; First-principles calculations
Categories
Funding
- NSFC [11234013, 11264014]
- Natural Science Foundation of Jiangxi Province [20133ACB21010]
- Education Department of Jiangxi Province [GJJ14252]
- Key Laboratory of Photoelectronic and Telecommunication of Jiangxi Province [2011012]
- Jiangxi Normal University
- Gan-po talent 555 Project of Jiangxi Province
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Taking into account the van der Waals correction, the characteristics of the Li-decorated graphyne as the hydrogen storage medium have been explored using first-principles plane wave calculations. We find that Li atom can be adsorbed not only over the center of large hexagon (H-L site) but also over the center of small hexagon (H-s site). For double-side Li decorations, there are 14H(2) molecules can be adsorbed on Li-decorated graphyne primitive cell with the adsorption energy of 0.19 eV/H-2. As a result, the hydrogen storage capacity of 13.0 wt% can be obtained. This suggests that the Li-decorated graphyne system can serve as a high-capacity hydrogen storage medium. Copyright (c) 2014, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
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