First-principle molecular-dynamics study of hydrogen adsorption on an aluminum-doped carbon nanotube

2006 ◽  
Vol 163 (1) ◽  
pp. 125-134 ◽  
Author(s):  
Hiroshi Nakano ◽  
Hirokazu Ohta ◽  
Akira Yokoe ◽  
Kentaro Doi ◽  
Akitomo Tachibana
Keyword(s):  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Hydrogen Adsorption ◽  
First Principle

INVESTIGATION OF HYDROGEN ADSORPTION ON PLATINUM-DECORATED SINGLE-WALLED CARBON NANOTUBE USING MOLECULAR DYNAMICS SIMULATIONS

2009 ◽  
Vol 08 (04n05) ◽  
pp. 425-432 ◽  
Author(s):  
SEIFOLLAH JALILI ◽  
AREZOU JABERI ◽  
MOHAMMAD GHASEM MAHJANI ◽  
MAJID JAFARIAN
Keyword(s):  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Adsorption Isotherms ◽  
Hydrogen Adsorption ◽  
Isosteric Heat ◽  
Hydrogen Desorption ◽  
Dynamics Simulation ◽  
Single Walled Carbon Nanotube ◽  
Single Walled Carbon ◽  
Hydrogen Molecules

Hydrogen adsorption isotherms for (8, 0) platinum-decorated single-walled carbon nanotube were studied using molecular dynamics simulation. Adsorption isotherms were obtained for both internal and external surfaces of nanotube at several temperatures from 77 K up to 400 K. The results were compared with the bare nanotube at the same conditions. Adsorption coverage, isosteric heat, binding energy, hydrogen desorption, and readsorption were calculated for both internal and external surfaces of nanotube. At low temperatures, hydrogen molecules were adsorbed significantly, but at higher temperatures, thermal energies reduced this capacity. Under the same conditions, the platinum-decorated single-walled carbon nanotube hydrogen adsorption is significantly higher than the bare one.

First-Principle Molecular-Dynamics Study of Hydrogen and Aluminium Nanowires in Carbon Nanotubes

2007 ◽  
Vol 539-543 ◽  
pp. 1409-1414 ◽  
Author(s):  
Kentaro Doi ◽  
Hiroshi Nakano ◽  
Hirokazu Ohta ◽  
Akitomo Tachibana
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structures ◽  
Hydrogen Absorption ◽  
Energy Analysis ◽  
Hydrogen Adsorption ◽  
Kinetic Energy Density ◽  
First Principle ◽  
Absorption Mechanism ◽  
Potential Barriers ◽  
Dynamics Simulations

In this study, we investigated the effect of aluminum species on hydrogen adsorption on carbon nanotube (CNT). This hydrogen absorption mechanism has been clarified by potential energy analysis and molecular-dynamics simulations. There were potential barriers in both reactions, absorption and dissociation of hydrogen on the surface of CNT. These activation energies were, however, certainly decreased by aluminum species. Furthermore, chemical and physical properties of the electronic structures were analyzed by kinetic energy density, tension density, and stress tensor density.

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