Stability and electronic properties of the adsorption of molecular hydrogen on metal-containing single-walled carbon nanotubes
College
Gokongwei College of Engineering
Department/Unit
Chemical Engineering
Document Type
Article
Source Title
Journal of the Korean Chemical Society
Volume
59
Issue
5
First Page
429
Last Page
433
Publication Date
10-20-2015
Abstract
The binding ability and hydrogen storage capacity of nitrogen doped carbon nanotube with divacancy (4ND-CNxNT) 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 50H2 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/H2 to add one H2 molecule, which assures reversible storage of H2 molecules under ambient conditions.
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Digitial Object Identifier (DOI)
10.5012/jkcs.2015.59.5.429
Recommended Citation
Mananghaya, M. (2015). Stability and electronic properties of the adsorption of molecular hydrogen on metal-containing single-walled carbon nanotubes. Journal of the Korean Chemical Society, 59 (5), 429-433. https://doi.org/10.5012/jkcs.2015.59.5.429
Disciplines
Chemical Engineering
Keywords
Carbon nanofibers; Binding energy; Scandium; Porphyrins; Density functionals
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