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

D. Smykowski; K. Nowak; R. Łuzny; J. Szczygieł; B.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

D. Smykowski, K. Nowak, R. Łuzny, J. Szczygieł, B.M. Szyja

Inorganic Materials & Catalysis

Onderzoeksoutput: Bijdrage aan tijdschrift › Tijdschriftartikel › Academic › peer review

2 Citaten (Scopus)

Samenvatting

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.

Originele taal-2	Engels
Pagina's (van-tot)	72-80
Aantal pagina's	9
Tijdschrift	Journal of Molecular Graphics and Modelling
Volume	59
DOI's	https://doi.org/10.1016/j.jmgm.2015.02.001
Status	Gepubliceerd - 1 jun. 2015

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10.1016/j.jmgm.2015.02.001

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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.",

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AU - Smykowski, D.

AU - Nowak, K.

AU - Łuzny, R.

AU - Szczygieł, J.

AU - Szyja, B.M.

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AB - 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.

KW - Adsorption

KW - GCMC simulation

KW - Iridium clusters

KW - Zeolite

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