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

Daniel Smykowski; Kacper Nowak; Rafał Łużny; Jerzy Szczygieł; Bartłomiej M Szyja

doi:10.1016/j.jmgm.2015.02.001

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

J Mol Graph Model. 2015 Jun:59:72-80. doi: 10.1016/j.jmgm.2015.02.001. Epub 2015 Mar 21.

Authors

Daniel Smykowski¹, Kacper Nowak², Rafał Łużny², Jerzy Szczygieł², Bartłomiej M Szyja³

Affiliations

¹ Wrocław University of Technology, Department of Chemistry, Gdańska 7/9, 50-344 Wrocław, Poland. Electronic address: daniel.smykowski@pwr.edu.pl.
² Wrocław University of Technology, Department of Chemistry, Gdańska 7/9, 50-344 Wrocław, Poland.
³ Institute for Solid State Theory, Westfälische Wilhelms-Universität Münster, Wilhelm Klemm Str. 10, 48148 Münster, Germany; Inorganic Materials Chemistry, Department of Chemical Engineering and Chemistry, Eindhoven University of Technology, Den Dolech 2, 5612 AZ Eindhoven, The Netherlands. Electronic address: b.m.szyja@tue.nl.

PMID: 25911955
DOI: 10.1016/j.jmgm.2015.02.001

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.

Keywords: Adsorption; GCMC simulation; Iridium clusters; Zeolite.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Adsorption
Carbon Dioxide / chemistry*
Models, Molecular
Zeolites / chemistry*

Substances

Zeolites
Carbon Dioxide