Hydrogen adsorption capacities of multi-walled boron nitride nanotubes and nanotube arrays: a grand canonical Monte Carlo study

In this paper, we report the results of hydrogen adsorption properties of a new 2D carbon-based material, consisting of pentagons and octagons (Penta-Octa-Penta-graphene or POP-graphene), based on the Grand-Canonical Monte Carlo simulations. The new material exhibits a moderately higher gravimetric uptake at cryogenic temperatures (77 K), as compared to the regular graphene. We discuss the origin of the enhanced uptake of POP-graphene and offer a consistent explanation.

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Grand canonical Monte Carlo simulation of hydrogen physisorption in single-walled boron nitride nanotubes

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2007.02.037 ◽

2007 ◽

Vol 32 (15) ◽

pp. 3402-3405 ◽

Cited By ~ 27

Author(s):

Jinrong Cheng ◽

Libo Zhang ◽

Rui Ding ◽

Zhenfeng Ding ◽

Xiao Wang ◽

...

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

Boron Nitride ◽

Boron Nitride Nanotubes ◽

Grand Canonical Monte Carlo ◽

Grand Canonical

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A grand canonical Monte Carlo study of hydrogen adsorption in carbon nanohorns and nanocones at 77K

Carbon ◽

10.1016/j.carbon.2011.02.062 ◽

2011 ◽

Vol 49 (8) ◽

pp. 2715-2724 ◽

Cited By ~ 18

Author(s):

A. Gotzias ◽

H. Heiberg-Andersen ◽

M. Kainourgiakis ◽

Th. Steriotis

Keyword(s):

Monte Carlo ◽

Hydrogen Adsorption ◽

Monte Carlo Study ◽

Grand Canonical Monte Carlo ◽

Carbon Nanohorns ◽

Grand Canonical

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Theoretical studies on hydrogen adsorption of single-walled boron-nitride and carbon nanotubes using grand canonical Monte Carlo method

Physica B Condensed Matter ◽

10.1016/j.physb.2008.11.073 ◽

2009 ◽

Vol 404 (14-15) ◽

pp. 1892-1896 ◽

Cited By ~ 12

Author(s):

Liu Xiu-Ying ◽

Wang Chao-Yang ◽

Tang Yong-Jian ◽

Sun Wei-Guo ◽

Wu Wei-Dong ◽

...

Keyword(s):

Carbon Nanotubes ◽

Monte Carlo ◽

Monte Carlo Method ◽

Boron Nitride ◽

Hydrogen Adsorption ◽

Theoretical Studies ◽

Grand Canonical Monte Carlo ◽

Grand Canonical

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High-Pressure Hydrogen Adsorption in the Zeolites: A Grand Canonical Monte Carlo Study

ISRN Renewable Energy ◽

10.5402/2012/491396 ◽

2012 ◽

Vol 2012 ◽

pp. 1-4 ◽

Cited By ~ 3

Author(s):

Xiuying Liu ◽

Jie He ◽

Rui Li

Keyword(s):

Monte Carlo ◽

Hydrogen Storage ◽

High Pressures ◽

Storage Capacity ◽

Hydrogen Adsorption ◽

Monte Carlo Study ◽

Grand Canonical Monte Carlo ◽

Hydrogen Molecules ◽

Different Temperatures ◽

Grand Canonical

The adsorption of hydrogen molecules on different zeolites at near room temperature and extremely high pressures has been simulated employing Grand Canonical Monte Carlo (GCMC) method. Some important physical amounts under different temperatures and pressures, such as adsorption isotherms, adsorption amounts, and isosteric heats were studied. We predict the storage capacity of hydrogen in ZON and CHA zeolites at different conditions. The results show that the hydrogen storage capacity of CHA is superior to that of ZON. The different hydrogen adsorption behavior between them is explained by the isosteric heats of adsorption at different temperatures. These results may help us to understand different hydrogen adsorption properties of these two zeolites, thus facilitate exploring new hydrogen storage candidates experimentally.

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