GCMC simulations of CO2 adsorption on zeolite-supported Ir4 clusters

We have studied the adsorption of CO2 molecules inside the pores of faujasite zeolite and evaluated the influence of the Ir-4 clusters on the intensity of the adsorption. The force field designed for CO2 adsorption in zeolites has been extended with the parameters for the CO2/Ir-4 interactions, taking the Density Functional Theory (DFT) energies as a reference. We have found that despite the fraction of the pore volume that is occupied by the Ir-4 cluster, the adsorption is more intense than that of empty faujasite. The adsorption sites next to the cluster are very characteristic, and the interactions are more intensive due to the interactions of zeolite and the Ir cluster both playing an important role. (C) 2014 Elsevier Inc. All rights reserved.