Atomistic mechanism of the adsorption of CFCs in zeolite as investigated by Monte Carlo simulation

Koichi Mizukami, Hiromitsu Takaba, Yasunori Oumi, Masahiko Katagiri, Momoji Kubo, Andras Stirling, Ewa Broclawik, Akira Miyamoto, Satoru Kobayashi, Satoshi Kushiyama, Koichi Mizuno

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9 Citations (Scopus)


We studied the adsorption mechanism of CF2Cl2 in CsNaY zeolite by using grand canonical Monte Carlo (GCMC) method. The accurate distribution of Al3+, Cs+, and Na+ in the CsNaY (Si/Al = 2.43) was obtained from molecular dynamics (MD) calculations and NMR simulation, while the potential parameters of the CF2Cl2 were determined by density functional theory (DFT) calculations. The experimental adsorption isotherm of the CF2Cl2 in the CsNaY was fully reproduced by the GCMC simulations. Furthermore, computer graphics (CG) visualization of the calculated results revealed the presence of two different mechanisms of CF2Cl2 adsorption in the CsNaY : (1) at low pressure, the CF2Cl2 selectively and drastically adsorbed at the Cs+ cations of the CsNaY : (2) at high pressure, the aggregation of the CF2Cl2 in the super cages of the CsNaY occurred. These results indicate that our new methodology, i. e. the combination of GCMC, MD, NMR simulation, DFT, and CG, is effective and useful not only to reproduce the experimental adsorption isotherm of chlorofluorocarbons in zeolites but also to clarify the atomistic mechanism of the adsorption, which cannot be obtained experimentally.

Original languageEnglish
Pages (from-to)1811-1818
Number of pages8
JournalStudies in Surface Science and Catalysis
Volume105 C
Publication statusPublished - 1997

ASJC Scopus subject areas

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


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