Adsorption of CO2, N2, and CH4 in Cs-exchanged chabazite : A combination of van der Waals density functional theory calculations and experiment study

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

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Author(s)

  • Gang Li
  • Ranjeet Singh
  • Penny Xiao
  • David Danaci
  • Jefferson Z. Liu
  • Paul A. Webley

Detail(s)

Original languageEnglish
Article number84705
Journal / PublicationJournal of Chemical Physics
Volume140
Issue number8
Publication statusPublished - 2014
Externally publishedYes

Abstract

The crucial role of dispersion force in correctly describing the adsorption of some typical small-size gas molecules (e.g., CO2, N2, and CH4) in ion-exchanged chabazites has been investigated at different levels of theory, including the standard density functional theory calculation using the Perdew, Burke, and Ernzerhof (PBE) exchange-correlation functional and van der Waals density functional theory (vdWDFT) calculations using different exchange-correlation models - vdW-DF2, optB86b, optB88, and optPBE. Our results show that the usage of different vdWDFT functionals does not significantly change the adsorption configuration or the profile of static charge rearrangement of the gas-chabazite complexes, in comparison with the results obtained using the PBE. The calculated values of adsorption enthalpy using different functionals are compared with our experimental results. We conclude that the incorporation of dispersion interaction is imperative to correctly predict the trend of adsorption enthalpy values, in terms of different gas molecules and Cs+ cation densities in the adsorbents, even though the absolute values of adsorption enthalpy are overestimated by approximate 10 kJ/mol compared with experiments. © 2014 AIP Publishing LLC.

Citation Format(s)

Adsorption of CO2, N2, and CH4 in Cs-exchanged chabazite: A combination of van der Waals density functional theory calculations and experiment study. / Shang, Jin; Li, Gang; Singh, Ranjeet et al.
In: Journal of Chemical Physics, Vol. 140, No. 8, 84705, 2014.

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review