A computational study of CO2, N2, and CH4 adsorption in zeolites

E. García-Pérez, J.B. Parra, C.O. Ania, A. García-Sánchez, J.M. van Baten, R. Krishna, D. Dubbeldam, Sofia Calero

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162 Citations (Scopus)


The adsorption properties of CO2, N2 and CH 4 in all-silica zeolites were studied using molecular simulations. Adsorption isotherms for single components in MFI were both measured and computed showing good agreement. In addition simulations in other all silica structures were performed for a wide range of pressures and temperatures and for single components as well as binary and ternary mixtures with varying bulk compositions. The adsorption selectivity was analyzed for mixtures with bulk composition of 50:50 CO2/CH4, 50:50 CO2/N 2, 10:90 CO2/N2 and 5:90:5 CO 2/N2/CH4 in MFI, MOR, ISV, ITE, CHA and DDR showing high selectivity of adsorption of CO2 over N2 and CH4 that varies with the type of crystal and with the mixture bulk composition.

Original languageEnglish
Pages (from-to)469-476
Number of pages8
Issue number5-6
Publication statusPublished - Dec 2007
Externally publishedYes


  • Adsorption isotherms
  • Carbon dioxide
  • Methane
  • Nitrogen
  • Separations
  • Zeolites


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