Grand canonical Monte Carlo simulation of the adsorption of CO                         2                          on silicalite and NaZSM-5

Akiyasu Hirotani; Koichi Mizukami; Ryuji Miura; Hiromitsu Takaba; Takeshi Miya; Adil Fahmi; András Stirling; Momoji Kubo; Akira Miyamoto

doi:10.1016/S0169-4332(97)00222-5

Grand canonical Monte Carlo simulation of the adsorption of CO ₂ on silicalite and NaZSM-5

Akiyasu Hirotani, Koichi Mizukami, Ryuji Miura, Hiromitsu Takaba, Takeshi Miya, Adil Fahmi, András Stirling, Momoji Kubo, Akira Miyamoto

IMR - Materials Design Division

Tohoku University

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

105 Citations (Scopus)

Abstract

The adsorption of carbon dioxide in silicalite and NaZSM-5 zeolite has been studied using new Monte Carlo software. In this program, sodium cations and framework are movable during the simulation. The calculated adsorption isotherms are in good agreement with the experimental results. The energy distribution of carbon dioxide over silicalite and NaZSM-5 shows that the increase of the adsorption energy for NaZSM-5 is mainly due the electric field generated by sodium cations.

Original language	English
Pages (from-to)	81-84
Number of pages	4
Journal	Applied Surface Science
Volume	120
Issue number	1-2
DOIs	https://doi.org/10.1016/S0169-4332(97)00222-5
Publication status	Published - 1997 Nov

Keywords

Adsorption
CO
Monte Carlo simulation
NaZSM-5
Silicalite

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10.1016/S0169-4332(97)00222-5

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Hirotani, A., Mizukami, K., Miura, R., Takaba, H., Miya, T., Fahmi, A., Stirling, A., Kubo, M., & Miyamoto, A. (1997). Grand canonical Monte Carlo simulation of the adsorption of CO ₂ on silicalite and NaZSM-5 Applied Surface Science, 120(1-2), 81-84. https://doi.org/10.1016/S0169-4332(97)00222-5

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title = " Grand canonical Monte Carlo simulation of the adsorption of CO 2 on silicalite and NaZSM-5 ",

abstract = "The adsorption of carbon dioxide in silicalite and NaZSM-5 zeolite has been studied using new Monte Carlo software. In this program, sodium cations and framework are movable during the simulation. The calculated adsorption isotherms are in good agreement with the experimental results. The energy distribution of carbon dioxide over silicalite and NaZSM-5 shows that the increase of the adsorption energy for NaZSM-5 is mainly due the electric field generated by sodium cations.",

keywords = "Adsorption, CO, Monte Carlo simulation, NaZSM-5, Silicalite",

author = "Akiyasu Hirotani and Koichi Mizukami and Ryuji Miura and Hiromitsu Takaba and Takeshi Miya and Adil Fahmi and Andr{\'a}s Stirling and Momoji Kubo and Akira Miyamoto",

year = "1997",

month = nov,

doi = "10.1016/S0169-4332(97)00222-5",

language = "English",

volume = "120",

pages = "81--84",

journal = "Applied Surface Science",

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Hirotani, A, Mizukami, K, Miura, R, Takaba, H, Miya, T, Fahmi, A, Stirling, A, Kubo, M & Miyamoto, A 1997, ' Grand canonical Monte Carlo simulation of the adsorption of CO ₂ on silicalite and NaZSM-5 ', Applied Surface Science, vol. 120, no. 1-2, pp. 81-84. https://doi.org/10.1016/S0169-4332(97)00222-5

Grand canonical Monte Carlo simulation of the adsorption of CO ₂ on silicalite and NaZSM-5 . / Hirotani, Akiyasu; Mizukami, Koichi; Miura, Ryuji et al.
In: Applied Surface Science, Vol. 120, No. 1-2, 11.1997, p. 81-84.

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

TY - JOUR

T1 - Grand canonical Monte Carlo simulation of the adsorption of CO 2 on silicalite and NaZSM-5

AU - Hirotani, Akiyasu

AU - Mizukami, Koichi

AU - Miura, Ryuji

AU - Takaba, Hiromitsu

AU - Miya, Takeshi

AU - Fahmi, Adil

AU - Stirling, András

AU - Kubo, Momoji

AU - Miyamoto, Akira

PY - 1997/11

Y1 - 1997/11

N2 - The adsorption of carbon dioxide in silicalite and NaZSM-5 zeolite has been studied using new Monte Carlo software. In this program, sodium cations and framework are movable during the simulation. The calculated adsorption isotherms are in good agreement with the experimental results. The energy distribution of carbon dioxide over silicalite and NaZSM-5 shows that the increase of the adsorption energy for NaZSM-5 is mainly due the electric field generated by sodium cations.

AB - The adsorption of carbon dioxide in silicalite and NaZSM-5 zeolite has been studied using new Monte Carlo software. In this program, sodium cations and framework are movable during the simulation. The calculated adsorption isotherms are in good agreement with the experimental results. The energy distribution of carbon dioxide over silicalite and NaZSM-5 shows that the increase of the adsorption energy for NaZSM-5 is mainly due the electric field generated by sodium cations.

KW - Adsorption

KW - CO

KW - Monte Carlo simulation

KW - NaZSM-5

KW - Silicalite

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U2 - 10.1016/S0169-4332(97)00222-5

DO - 10.1016/S0169-4332(97)00222-5

M3 - Article

AN - SCOPUS:0031275968

SN - 0169-4332

VL - 120

SP - 81

EP - 84

JO - Applied Surface Science

JF - Applied Surface Science

IS - 1-2

ER -

Grand canonical Monte Carlo simulation of the adsorption of CO ₂ on silicalite and NaZSM-5

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Keywords

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