期刊
EPL
卷 96, 期 2, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1209/0295-5075/96/27013
关键词
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资金
- Higher Education Commission of Pakistan
- Swedish Institute
- Wenner-Gren foundation
- FORMAS
Based on the first-principle density functional calculations we predict that Li-doped graphane (prehydrogenated graphene) can be a potential candidate for hydrogen storage. The calculated Li-binding energy on graphane is significantly higher than the Li bulk's cohesive energy ruling out any possibility of cluster formations in the Li-doped graphane. Our study shows that even with very low concentration (5.56%) of Li doping, the Li-graphane sheet can achieve a reasonable hydrogen storage capacity of 3.23 wt.%. The van der Waals corrected H-2 binding energies fall within the range of 0.12-0.29 eV, suitable for practical H-2 storage applications. Copyright (C) EPLA, 2011
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