Grand canonical Monte Carlo simulation of the adsorption of CO2 on silicalite and NaZSM-5

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

Research output: Contribution to journalArticle

92 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 languageEnglish
Pages (from-to)81-84
Number of pages4
JournalApplied Surface Science
Volume120
Issue number1-2
Publication statusPublished - Nov 1997

Fingerprint

Carbon Dioxide
Cations
Carbon dioxide
Positive ions
Sodium
Zeolites
Adsorption
adsorption
carbon dioxide
Adsorption isotherms
sodium
cations
simulation
Electric fields
energy distribution
isotherms
computer programs
electric fields
Monte Carlo simulation
energy

Keywords

  • Adsorption
  • CO
  • Monte Carlo simulation
  • NaZSM-5
  • Silicalite

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Condensed Matter Physics

Cite this

Hirotani, A., Mizukami, K., Miura, R., Takaba, H., Miya, T., Fahmi, A., ... Miyamoto, A. (1997). Grand canonical Monte Carlo simulation of the adsorption of CO2 on silicalite and NaZSM-5. Applied Surface Science, 120(1-2), 81-84.

Grand canonical Monte Carlo simulation of the adsorption of CO2 on silicalite and NaZSM-5. / Hirotani, Akiyasu; Mizukami, Koichi; Miura, Ryuji; Takaba, Hiromitsu; Miya, Takeshi; Fahmi, Adil; Stirling, A.; Kubo, Momoji; Miyamoto, Akira.

In: Applied Surface Science, Vol. 120, No. 1-2, 11.1997, p. 81-84.

Research output: Contribution to journalArticle

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 CO2 on silicalite and NaZSM-5', Applied Surface Science, vol. 120, no. 1-2, pp. 81-84.
Hirotani A, Mizukami K, Miura R, Takaba H, Miya T, Fahmi A et al. Grand canonical Monte Carlo simulation of the adsorption of CO2 on silicalite and NaZSM-5. Applied Surface Science. 1997 Nov;120(1-2):81-84.
Hirotani, Akiyasu ; Mizukami, Koichi ; Miura, Ryuji ; Takaba, Hiromitsu ; Miya, Takeshi ; Fahmi, Adil ; Stirling, A. ; Kubo, Momoji ; Miyamoto, Akira. / Grand canonical Monte Carlo simulation of the adsorption of CO2 on silicalite and NaZSM-5. In: Applied Surface Science. 1997 ; Vol. 120, No. 1-2. pp. 81-84.
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