Theoretical Study of Hydrogen Adsorption on Ru-Decorated (8,0) Single-Walled Carbon Nanotube

With clean fuels increasingly used for transportation due to environmental concerns and limited supply of fossil fuels, hydrogen is attracting more attention as a clean fuel free from carbon dioxide and other greenhouse gas emissions. Analysis of hydrogen diffusion in single-walled carbon nanotube was performed with molecular dynamic simulation. The carbon nanotube is chosen because of a well-known fact that it is an excellent adsorption material with high surface volume ratio. In this paper, diffusivity rate are simulated to study the interaction of molecular and atomic hydrogen with single-walled carbon nanotubes. The adsorption energy and repulsive energy are analyzed to explore the nanotube structure after desorption and the mechanism of desorption. Electric charge density is also studied in order to understand better the process of hydrogen adsorption in CNT. A background of the hydrogen storage problem with carbon nanotubes is provided and the issues to be resolved have been highlighted. Future directions to address these challenges have also been suggested. We make a case that molecular simulation studies can identify the most promising structures and compositions to maximize hydrogen storage.

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C6H2@ Single Walled Carbon Nanotube First Principle Theoretical Study: Equivalent Temperature Confinement Effect of Carbon Nanotubes

Journal of Computational and Theoretical Nanoscience ◽

10.1166/jctn.2012.2034 ◽

2012 ◽

Vol 9 (3) ◽

pp. 379-383 ◽

Cited By ~ 8

Author(s):

Anis Gannouni ◽

Maamar Ouraghi ◽

Salima Boughdiri ◽

Rachida Bessrour ◽

Ahmed Benaboura ◽

...

Keyword(s):

Carbon Nanotubes ◽

Carbon Nanotube ◽

Theoretical Study ◽

Confinement Effect ◽

First Principle ◽

Equivalent Temperature ◽

Single Walled Carbon Nanotube ◽

Single Walled Carbon

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Electrochemical Hydrogen Storage in Single-Walled Carbon Nanotube Paper

Journal of Nanoscience and Nanotechnology ◽

10.1166/jnn.2006.083 ◽

2006 ◽

Vol 6 (3) ◽

pp. 713-718 ◽

Cited By ~ 9

Author(s):

Z. P. Guo ◽

S. H. Ng ◽

J. Z. Wang ◽

Z. G. Huang ◽

H. K. Liu ◽

...

Keyword(s):

Carbon Nanotube ◽

Hydrogen Storage ◽

Hydrogen Adsorption ◽

Constant Current ◽

Charge Transfer Reaction ◽

Single Walled Carbon Nanotube ◽

Single Walled Carbon ◽

Electrochemical Hydrogen Storage ◽

A Charge ◽

Charge Discharge

Single-walled carbon nanotube (SWNT) papers were successfully prepared by dispersing SWNTs in Triton X-100 solution, then filtered by PVDF membrane (0.22 μm pore size). The electrochemical behavior and the reversible hydrogen storage capacity of single-walled carbon nanotube (SWNT) papers have been investigated in alkaline electrolytic solutions (6 N KOH) by cyclic voltammetry, linear micropolarization, and constant current charge/discharge measurements. The effect of thickness and the addition of carbon black on hydrogen adsorption/desorption were also investigated. It was found that the electrochemical charge–discharge mechanism occurring in SWNT paper electrodes is somewhere between that of carbon nanotubes (physical process) and that of metal hydride electrodes (chemical process), and consists of a charge-transfer reaction (Reduction/Oxidation) and a diffusion step (Diffusion).

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