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

Research output: Contribution to journalArticlepeer-review

98 Citations (Scopus)


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
Issue number1-2
Publication statusPublished - 1997 Nov


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

ASJC Scopus subject areas

  • Chemistry(all)
  • Condensed Matter Physics
  • Physics and Astronomy(all)
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films

Fingerprint Dive into the research topics of 'Grand canonical Monte Carlo simulation of the adsorption of CO <sub>2</sub> on silicalite and NaZSM-5'. Together they form a unique fingerprint.

Cite this