Structural optimization of arranged carbon nanotubes for hydrogen storage by grand canonical Monte Carlo simulation

Daiki Minami, Takahiro Ohkubo, Yasushige Kuroda, Kenichi Sakai, Hideki Sakai, Masahiko Abe

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

We revealed the arrangement of single-wall carbon nanotube (SWNT) which is suitable for the adsorption of hydrogen by means of grand canonical Monte Carlo (GCMC) simulation with simple cylindrical model. Here, we calculated the amount of adsorbed hydrogen with triangular lattice (TL) and square lattice (SL) model for the bundle structure with various kinds of tube diameters (D) and inter-axis distances (Ra). Our results indicate that any arrangements having smaller Ra are not suitable for the storage of hydrogen and the adsorption amount of hydrogen can be achieved the target value (6 wt.% and 45 kg m-3) proposed by Department of Energy (DOE) in United States by SWNTs having larger Ra at 77 K and 1 MPa. Furthermore, these results show that the best arrangement of SWNTs for the adsorption of hydrogen at this condition is TL structure having Ra = 2.159 nm and D = 1.227 nm.

Original languageEnglish
Pages (from-to)12398-12404
Number of pages7
JournalInternational Journal of Hydrogen Energy
Volume35
Issue number22
DOIs
Publication statusPublished - Nov 2010

Fingerprint

Structural optimization
Hydrogen storage
Carbon nanotubes
carbon nanotubes
Hydrogen
optimization
hydrogen
Adsorption
simulation
adsorption
bundles
Monte Carlo simulation
tubes
energy

Keywords

  • Bundle structure
  • Grand canonical Monte Carlo simulation
  • Hydrogen adsorption
  • Interstitial and internal pore
  • Single-wall carbon nanotube

ASJC Scopus subject areas

  • Renewable Energy, Sustainability and the Environment
  • Fuel Technology
  • Condensed Matter Physics
  • Energy Engineering and Power Technology

Cite this

Structural optimization of arranged carbon nanotubes for hydrogen storage by grand canonical Monte Carlo simulation. / Minami, Daiki; Ohkubo, Takahiro; Kuroda, Yasushige; Sakai, Kenichi; Sakai, Hideki; Abe, Masahiko.

In: International Journal of Hydrogen Energy, Vol. 35, No. 22, 11.2010, p. 12398-12404.

Research output: Contribution to journalArticle

@article{3262037b14c541018b6cc3acc4efdc2e,
title = "Structural optimization of arranged carbon nanotubes for hydrogen storage by grand canonical Monte Carlo simulation",
abstract = "We revealed the arrangement of single-wall carbon nanotube (SWNT) which is suitable for the adsorption of hydrogen by means of grand canonical Monte Carlo (GCMC) simulation with simple cylindrical model. Here, we calculated the amount of adsorbed hydrogen with triangular lattice (TL) and square lattice (SL) model for the bundle structure with various kinds of tube diameters (D) and inter-axis distances (Ra). Our results indicate that any arrangements having smaller Ra are not suitable for the storage of hydrogen and the adsorption amount of hydrogen can be achieved the target value (6 wt.{\%} and 45 kg m-3) proposed by Department of Energy (DOE) in United States by SWNTs having larger Ra at 77 K and 1 MPa. Furthermore, these results show that the best arrangement of SWNTs for the adsorption of hydrogen at this condition is TL structure having Ra = 2.159 nm and D = 1.227 nm.",
keywords = "Bundle structure, Grand canonical Monte Carlo simulation, Hydrogen adsorption, Interstitial and internal pore, Single-wall carbon nanotube",
author = "Daiki Minami and Takahiro Ohkubo and Yasushige Kuroda and Kenichi Sakai and Hideki Sakai and Masahiko Abe",
year = "2010",
month = "11",
doi = "10.1016/j.ijhydene.2010.08.082",
language = "English",
volume = "35",
pages = "12398--12404",
journal = "International Journal of Hydrogen Energy",
issn = "0360-3199",
publisher = "Elsevier Limited",
number = "22",

}

TY - JOUR

T1 - Structural optimization of arranged carbon nanotubes for hydrogen storage by grand canonical Monte Carlo simulation

AU - Minami, Daiki

AU - Ohkubo, Takahiro

AU - Kuroda, Yasushige

AU - Sakai, Kenichi

AU - Sakai, Hideki

AU - Abe, Masahiko

PY - 2010/11

Y1 - 2010/11

N2 - We revealed the arrangement of single-wall carbon nanotube (SWNT) which is suitable for the adsorption of hydrogen by means of grand canonical Monte Carlo (GCMC) simulation with simple cylindrical model. Here, we calculated the amount of adsorbed hydrogen with triangular lattice (TL) and square lattice (SL) model for the bundle structure with various kinds of tube diameters (D) and inter-axis distances (Ra). Our results indicate that any arrangements having smaller Ra are not suitable for the storage of hydrogen and the adsorption amount of hydrogen can be achieved the target value (6 wt.% and 45 kg m-3) proposed by Department of Energy (DOE) in United States by SWNTs having larger Ra at 77 K and 1 MPa. Furthermore, these results show that the best arrangement of SWNTs for the adsorption of hydrogen at this condition is TL structure having Ra = 2.159 nm and D = 1.227 nm.

AB - We revealed the arrangement of single-wall carbon nanotube (SWNT) which is suitable for the adsorption of hydrogen by means of grand canonical Monte Carlo (GCMC) simulation with simple cylindrical model. Here, we calculated the amount of adsorbed hydrogen with triangular lattice (TL) and square lattice (SL) model for the bundle structure with various kinds of tube diameters (D) and inter-axis distances (Ra). Our results indicate that any arrangements having smaller Ra are not suitable for the storage of hydrogen and the adsorption amount of hydrogen can be achieved the target value (6 wt.% and 45 kg m-3) proposed by Department of Energy (DOE) in United States by SWNTs having larger Ra at 77 K and 1 MPa. Furthermore, these results show that the best arrangement of SWNTs for the adsorption of hydrogen at this condition is TL structure having Ra = 2.159 nm and D = 1.227 nm.

KW - Bundle structure

KW - Grand canonical Monte Carlo simulation

KW - Hydrogen adsorption

KW - Interstitial and internal pore

KW - Single-wall carbon nanotube

UR - http://www.scopus.com/inward/record.url?scp=77958154017&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=77958154017&partnerID=8YFLogxK

U2 - 10.1016/j.ijhydene.2010.08.082

DO - 10.1016/j.ijhydene.2010.08.082

M3 - Article

AN - SCOPUS:77958154017

VL - 35

SP - 12398

EP - 12404

JO - International Journal of Hydrogen Energy

JF - International Journal of Hydrogen Energy

SN - 0360-3199

IS - 22

ER -