CO2 adsorption in LiY and NaY at high temperature: Molecular simulations compared to experiments

Guillaume Maurin*, Youssef Belmabkhout, Gerhard Pirngruber, Lucia Gaberova, Philip Llewellyn

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

34 Scopus citations


Grand Canonical Monte Carlo simulations combined with adsorption measurements have been carried out to gain further insight into the CO 2 adsorption process at the microscopic scale in both LiY and NaY faujasites at various temperatures. A new Li+-CO2 force field derived by ab initio calculations was validated by a reasonable agreement between the simulated isotherms and those obtained by experiments in a wide range of temperature (from 323 K to 473 K). In addition, the microscopic mechanisms of CO2 adsorption in both systems, consistent with the trends observed for the simulated differential enthalpies of adsorption as a function of the loading, were proposed. It was observed that two different types of adsorption behaviour exist for NaY and LiY at 323 K and 373 K, mainly caused by the significant more exposed position of the SII Na+ from the six-ring plane of the supercage compared to those occupied by the SII Li +, whereas at higher temperature, both faujasites exhibit the same flat profile for the differential enthalpy of adsorption as a function of loading.

Original languageEnglish (US)
Pages (from-to)453-460
Number of pages8
Issue number5-6
StatePublished - Dec 2007
Externally publishedYes


  • Adsorption measurements
  • Adsorption mechanism
  • CO
  • Enthalpy of adsorption
  • GCMC simulations
  • High temperature
  • Interatomic potentials
  • Isotherm
  • LiY
  • NaY

ASJC Scopus subject areas

  • General Chemistry
  • General Chemical Engineering
  • Surfaces and Interfaces


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