The role of Ir4 cluster in enhancing the adsorption of CO2 on selected zeolites - GCMC simulations.
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.
Wrocław University of Technology, Department of Chemistry, Gdańska 7/9, 50-344 Wrocław, Poland. Electronic address: daniel.smykowski@pwr.edu.pl.
Daniel
D
Smykowski
Wrocław University of Technology, Department of Chemistry, Gdańska 7/9, 50-344 Wrocław, Poland.
Kacper
K
Nowak
Wrocław University of Technology, Department of Chemistry, Gdańska 7/9, 50-344 Wrocław, Poland.
Rafał
R
Łużny
Wrocław University of Technology, Department of Chemistry, Gdańska 7/9, 50-344 Wrocław, Poland.
Jerzy
J
Szczygieł
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.
Bartłomiej M
BM
Szyja
D000327:Adsorption; D002245:Carbon Dioxide / Q000737:chemistry*; D008958:Models, Molecular; D017641:Zeolites / Q000737:chemistry*
D017641:Zeolites; D002245:Carbon Dioxide
Adsorption; GCMC simulation; Iridium clusters; Zeolite