The role of Ir4 cluster in enhancing the adsorption of CO2 on selected zeolites - GCMC simulations

D. Smykowski, K. Nowak, R. Łuzny, J. Szczygieł, B.M. Szyja

Research output: Contribution to journalArticleAcademicpeer-review

Abstract

We have investigated the adsorption of CO2 molecules inside the EMT, SAO, SBS, SBT and IWS zeolites with respect to the influence of the Ir4 clusters on the adsorption capabilities of these materials. We have determined that the capabilities of CO2 adsorption depend on the combined effect of the framework topology and the position of the Ir4 cluster. Adsorption intensifies despite the fact that a fraction of the pore volume is occupied by the Ir4 cluster, and thus, the adsorption is more intense than that on empty zeolite. The pore topology however is also playing a crucial role in the effect, as in certain cases it allows the CO2 molecules to order in such a way they fill the most pore space.

Original languageEnglish
Pages (from-to)72-80
Number of pages9
JournalJournal of Molecular Graphics and Modelling
Volume59
DOIs
Publication statusPublished - 1 Jun 2015

Keywords

  • Adsorption
  • GCMC simulation
  • Iridium clusters
  • Zeolite

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