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 IQ 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 Ir-4 cluster. Adsorption intensifies despite the fact that a fraction of the pore volume is occupied by the Ir-4 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. (C) 2015 Elsevier Inc. All rights reserved.