Stability and Electronic Properties of the Adsorption of Molecular Hydrogen on Metal-containing Single-walled Carbon Nanotubes 


Vol. 59,  No. 5, pp. 429-433, Oct.  2015
10.5012/jkcs.2015.59.5.429


PDF
  Abstract

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 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.

  Statistics
Cumulative Counts from November, 2022
Multiple requests among the same browser session are counted as one view. If you mouse over a chart, the values of data points will be shown.


  Cite this article

[IEEE Style]

M. Mananghaya, "Stability and Electronic Properties of the Adsorption of Molecular Hydrogen on Metal-containing Single-walled Carbon Nanotubes," Journal of the Korean Chemical Society, vol. 59, no. 5, pp. 429-433, 2015. DOI: 10.5012/jkcs.2015.59.5.429.

[ACM Style]

Michael Mananghaya. 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, (2015), 429-433. DOI: 10.5012/jkcs.2015.59.5.429.

Search
(IN TITLE, AUTHOR, ABSTRACT,KEYWORDS)

Advanced Search ▼

POPULAR KEYWORDS
(TOP 10 KEYWORDS)

Recent Publications
(LAST 3 YEARS)

ISSN(Print) 1017-2548
ISSN(Online) 2234-8530