期刊
CHEMSUSCHEM
卷 9, 期 12, 页码 1386-1391出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cssc.201600213
关键词
dehydrogenation; fullerene; hydrogen storage; hydrogenation; regeneration
资金
- Council of Scientific and Industrial Research (CSIR), India
- BRNS, Government of India
Using well calibrated DFT studies we predict that experimentally synthesized B24N24 fullerene can serve as a potential reversible chemical hydrogen storage material with hydrogen-gas storage capacity up to 5.13wt%. Our theoretical studies show that hydrogenation and dehydrogenation of the fullerene framework can be achieved at reasonable rates using existing metal-free hydrogenating agents and base metal-containing dehydrogenation catalysts.
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