Abstract
The theoretical extent of framework flexibility of Zeolite A (LTA) in response to the steric and geometric effects of different Si/Al compositions and extra-framework cation content has been explored using GASP software. Flexibility windows and compression mechanisms for siliceous LTA and aluminosilicate Na-LTA, Ca-LTA and K-LTA have been modelled. As expected, relatively small cations in the zeolite pores have little effect on the range of flexibility observed. Aluminosilicate LTA, Na-LTA and Ca-LTA frameworks exhibit identical flexibility windows and these frameworks also follow the same compression mechanisms. The introduction of larger K+ ions, however, results in greater steric hindrance. This restricts the flexibility of the framework and alters the compression mechanism to accommodate these larger cations. It is shown that the limits of the flexibility window of Zeolite A are dependent on framework aluminium content and extra-framework cation size.
Acknowledgements
The authors would like to thank the National Research Foundation (NRF) of South Africa for funding the research project and the Commonwealth Scholarship Commission in the United Kingdom for funding the research visit to the University of Bath, United Kingdom. Asel Sartbaeva would further like to thank the Royal Society for funding. Furthermore, the authors would like to express their appreciation for the academic support of the Environmental and Nano Sciences (ENS) research group at the University of the Western Cape (South Africa) and the Sartbaeva research group at the University of Bath (United Kingdom) during the research. SAW acknowledges funding from the ERC under the European Union’s Horizon 2020 research and innovation programme (grant agreement No 648283 “GROWMOF”).
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