Journal
CHINESE JOURNAL OF CHEMISTRY
Volume 35, Issue 8, Pages 1329-1332Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cjoc.201600911
Keywords
hydrogen storage; binding energy; DFT calculations; BC3 sheet; adsorption
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Funding
- National Natural Science Foundation of China (NSFC) [11374217]
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Using density functional theory, we investigated the hydrogen storage capacity of Li coated BC3 honeycomb sheet. Our result indicates 18 H-2 molecules can be adsorbed on BC3Li6 complex with a storage gravimetric density of 9.68 wt% and the average adsorption energy reaches 0.206 eV/H-2. This is desirable for absorbing and desorbing H-2 molecules at near ambient conditions.
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