Atomistic Simulations of CO 2 and N 2 Adsorption in Silica Zeolites: The Impact of Pore Size and Shape

  • Goj A
  • Sholl D
  • Demet Akten ⊥
 et al. 
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Adsorption of CO 2 and N 2 , both as single components and as binary mixtures, in three zeolites with identical chemical composition but differing pore structures (silicalite, ITQ-3, and ITQ-7) was studied using atomistic simulations. These three zeolites preferentially adsorb CO 2 over N 2 during both single-component and mixture adsorption. The CO 2 /N 2 selectivities observed in the three siliceous zeolites vary strongly as the adsorbent's crystal structure changes, with the selectivity in ITQ-3 being the largest. Our studies indicate that the different electric fields present inside zeolites with different crystal structures but identical chemical composition play an important role in the observed adsorption capacities and selectivities. The accuracy of the ideal absorbed solution theory in predicting the behavior of CO 2 /N 2 mixtures in silica zeolites based on single component adsorption data was also tested; this theory performs quite accurately for these adsorbed mixtures.

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  • Anne Goj

  • David S Sholl

  • ⊥ E Demet Akten

  • Daniela Kohen

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