| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 443341 | Journal of Molecular Graphics and Modelling | 2014 | 9 Pages |
•We have enhanced the FF by Garcia-Sanchez et. al. with parameters for Ir4 clusters.•We use GCMC method for modelling of adsorption of CO2 on pure-silica and Ir4-faujasite.•Carbon dioxide molecule can be chemisorbed on the Ir4 cluster.•Faujasite with Ir4 cluster, in opposite to pure-silica one, is able to chemisorb CO2.•Introduction of Ir4cluster enhances adsorption capacity of faujasite.
We have studied the adsorption of CO2 molecules inside the pores of faujasite zeolite and evaluated the influence of the Ir4 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/Ir4 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 Ir4 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.
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