期刊
JOURNAL OF THE KOREAN CHEMICAL SOCIETY-DAEHAN HWAHAK HOE JEE
卷 59, 期 5, 页码 429-433出版社
KOREAN CHEMICAL SOC
DOI: 10.5012/jkcs.2015.59.5.429
关键词
Binding energy; Density functional theory; Porphyrin defects; Scandium; Single-walled carbon nanotubes
资金
- Korean Chemical Society
The binding ability and hydrogen storage capacity of nitrogen doped carbon nanotube with divacancy (4NDCNxNT) that is decorated with transition metals was investigated based on density functional theory calculations. Results indicate that scandium shows an ideal reversible hydrogen binding capability with promising system-weight efficiency compared with other transition metals when functionalized with 4ND-CNxNT. The (Sc/4ND)(10)-CNxNT can store up to 50H(2) molecules, corresponding to a maximum gravimetric density of 5.8 wt%. Detailed structural stability and electronic properties were reported as hydrogen molecules were absorbed. It takes about 0.16 eV/H-2 to add one H-2 molecule, which assures reversible storage of H-2 molecules under ambient conditions.
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