期刊
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
卷 59, 期 -, 页码 72-80出版社
ELSEVIER SCIENCE INC
DOI: 10.1016/j.jmgm.2015.02.001
关键词
GCMC simulation; Iridium clusters; Zeolite; Adsorption
类别
资金
- Polish Ministry of Science and Higher Education for the Faculty of Chemistry of Wroclaw University of Technology [S 405 62]
- European Union within European Social Fund
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.
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