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

Research output: Contribution to journal › Article › Academic › peer-review

3 Citations (Scopus)

3 Downloads (Pure)

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.

Original language	English
Pages (from-to)	72-80
Number of pages	9
Journal	Journal of Molecular Graphics and Modelling
Volume	59
DOIs	https://doi.org/10.1016/j.jmgm.2015.02.001
Publication status	Published - 1 Jun 2015

Keywords

Adsorption
GCMC simulation
Iridium clusters
Zeolite

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10.1016/j.jmgm.2015.02.001

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

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.",

keywords = "Adsorption, GCMC simulation, Iridium clusters, Zeolite",

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T1 - The role of Ir4 cluster in enhancing the adsorption of CO2 on selected zeolites - GCMC simulations

AU - Smykowski, D.

AU - Nowak, K.

AU - Łuzny, R.

AU - Szczygieł, J.

AU - Szyja, B.M.

PY - 2015/6/1

Y1 - 2015/6/1

N2 - 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.

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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U2 - 10.1016/j.jmgm.2015.02.001

DO - 10.1016/j.jmgm.2015.02.001

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AN - SCOPUS:84928487785

SN - 1093-3263

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SP - 72

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JO - Journal of Molecular Graphics and Modelling

JF - Journal of Molecular Graphics and Modelling

ER -

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

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Keywords

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