From Double‐Four‐Ring Germanosilicates to New Zeolites: In Silico Investigation |
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| Authors: | Michal Trachta Dr Ota Bludský Prof Jiří Čejka Prof Russell E Morris Prof Petr Nachtigall |
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| Institution: | 1. Institute of Organic Chemistry and Biochemistry, AS ?R, Flemingovo nám. 2, 16610 Prague (Czech Republic);2. Department of Synthesis and Catalysis, J. Heyrovsky Institute of Physical Chemistry, Academy of Sciences of Czech Republic, v.v.i. Dolej?kova 3, 182 23 Prague 8 (Czech Republic);3. EaStCHEM School of Chemistry, University of St Andrews, St Andrews, KY16 9ST (UK);4. Department of Physical and Macromolecular Chemistry, Faculty of Science, Charles University in Prague, Hlavova 2030, 12840 Prague 2 (Czech Republic) |
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| Abstract: | To date, the majority of zeolites have been prepared by the solvothermal route using organic structure directing agents. Two new zeolites with structural codes PCR and OKO were recently prepared from UTL germanosilicate by removal of the double‐four ring (D4R) connecting the dense two‐dimensional layers Nature Chem. 2013 , 5, 628]. The corresponding experimental protocol, Assembly–Disassembly–Organization–Reassembly (ADOR), is explored in this contribution with an in silico investigation. The structure and properties of hypothetical zeolites that could be obtained from zeolites with IWW, IWV, IWR, ITR, and ITH topologies using the ADOR protocol are reported based on a computational investigation. A total of 20 new structures are presented together with their characteristics. |
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| Keywords: | density functional calculations in silico studies structure synthesis zeolites |
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