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Hypothetical Zeolite Database

The number of new zeolite structures has been rapidly growing in the past decades. In addition to their traditional applications, zeolites are now involved in various processes of current interest, such as energy saving catalytic processes, environmentally friendly sorbents, storage materials for waste and energy etc. High-throughput computer prediction methods have provided a large set of hypothetical structures as synthetic candidates, which have significantly leveraged the innovation of zeolitic materials. 

 

In this database, we provide two sets of hypothetical zeolite structures. One is generated by our computer program FraGen, which is designed for Monte Carlo direct-space structure modeling; the other one is for ABC-6 structures, which are enumerated through a materials genome approach.

 
                                               >> FraGen structures                          >> ABC-6 structures

References:

1. Li, Y.; Yu, J. H. "New stories of zeolite structures: their descriptions, determinations, predictions, and evaluations", Chemical Reviews, 114(2014), 7268-7316. 

2. Li, J. Y.; Corma, A.; Yu, J. H. "Synthesis of new zeolite structures", Chemical Society Reviews, 2015, DOI: 10.1039/c5cs00023h.

3. Yu, J. H.; Xu, R. R. "Rational approaches toward the design and synthesis of zeolitic inorganic open-framework materials", Accounts of Chemical Research, 43(2010), 1195-1204.  

4. Li, Y.; Yu, J. H.; Xu, R. R. "Criteria for zeolite frameworks realizable for target synthesis", Angewandte Chemie-International Edition, 52(2013), 1673-1677.

5. Li, Y.; Yu, J. H. et al. "FraGen: a computer program for real-space structure solution of extended inorganic frameworks", Journal of Applied Crystallography, 45(2012), 855-861.

6. Li, Y.; Yu, J. H. et al. "Combining structure modeling and electron microscopy to determine complex zeolite framework structures", Angewandte Chemie-International Edition, 47(2008), 4401-4405.

7. Li, Y.; Yu, J. H. et al. "Design of chiral zeolite frameworks with specified channels through constrained assembly of atoms", Chemistry of Materials, 17(2005), 4399-4405.

8. Li, Y.; Yu, J. H. et al. "Design of zeolite frameworks with defined pore geometry through constrained assembly of atoms", Chemistry of Materials, 15(2003), 2780-2785.