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

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Abstract

Grand Canonical Monte Carlo simulations combined with adsorption measurements have been carried out to gain further insight into the CO2 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.

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Authors and Affiliations

  1. Institut Charles Gerhardt Montpellier, UMR 5253 CNRS, ENSCM, Université Montpellier 2, Place E. Bataillon, 34095, Montpellier cedex 05, France

    Guillaume Maurin

  2. Institut Français du Pétrole Lyon, 69390, Vernaison, France

    Youssef Belmabkhout & Gerhard Pirngruber

  3. Laboratoire Madirel UMR CNRS 6121, Université de Provence, Centre St Jérôme, 13397, Marseille cedex 20, France

    Lucia Gaberova & Philip Llewellyn

Authors
  1. Guillaume Maurin
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  2. Youssef Belmabkhout
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  3. Gerhard Pirngruber
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  4. Lucia Gaberova
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  5. Philip Llewellyn
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Correspondence to Guillaume Maurin.

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Maurin, G., Belmabkhout, Y., Pirngruber, G. et al. CO2 adsorption in LiY and NaY at high temperature: molecular simulations compared to experiments. Adsorption 13, 453–460 (2007). https://doi.org/10.1007/s10450-007-9038-0

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  • DOI: https://doi.org/10.1007/s10450-007-9038-0

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