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

doi:10.1016/j.ijhydene.2010.08.082

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

School of Science

Research output: Contribution to journal › Article › peer-review

9 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 (R_a). Our results indicate that any arrangements having smaller R_a 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 R_a 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 R_a = 2.159 nm and D = 1.227 nm.

Original language	English
Pages (from-to)	12398-12404
Number of pages	7
Journal	International Journal of Hydrogen Energy
Volume	35
Issue number	22
DOIs	https://doi.org/10.1016/j.ijhydene.2010.08.082
Publication status	Published - Nov 2010

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

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.1016/j.ijhydene.2010.08.082

Cite this

@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 = nov,

doi = "10.1016/j.ijhydene.2010.08.082",

language = "English",

volume = "35",

pages = "12398--12404",

journal = "International Journal of Hydrogen Energy",

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}

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

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DO - 10.1016/j.ijhydene.2010.08.082

M3 - Article

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JO - International Journal of Hydrogen Energy

JF - International Journal of Hydrogen Energy

IS - 22

ER -

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

Abstract

Keywords

ASJC Scopus subject areas

UN SDGs

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