期刊
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
卷 40, 期 46, 页码 16271-16277出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ijhydene.2015.05.159
关键词
Fullerene; C24B24; Hydrogen storage; Density functional theory
资金
- Fundamental Research Funds for Central Universities [2015B19314]
- Six talent peaks project in Jiangsu Province [2015-XCL-010]
- National Natural Science Foundation of China [11104062]
- Qing Lan Project of Jiangsu province
The hydrogen storage capacity of transition metal Ti atoms decorated porous fullerene C24B24 is investigated by the pseudopotential density functional method. The C24B24 cage contains six B-4 rings with the average diameter of 3.88 angstrom. The Ti atoms are strongly bound to six B-4 rings. Each Ti atom can adsorb up to six H-2 molecules. The calculated average adsorption energies per H-2 for (Ti-nH(2))(6)C24B24(n = 1-6) are in the energy range from 0.24 to 0.55 eV, which is suitable for hydrogen storage at near-ambient conditions. The Dewar-Kubas interaction dominates the adsorption of H-2 on the outer surface of Ti6C24B24. The largest hydrogen gravimetric density of (Ti-H-6(2))(6)C24B24 is 8.1 wt%, exceeding the 5.5 wt% by the year 2017 specified by the US department of energy (DOE). Therefore, the stable Ti6C24B24 can be applied as one candidate for hydrogen storage materials at near-ambient conditions. Copyright (C) 2015, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
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