Acta Phys. -Chim. Sin. ›› 2013, Vol. 29 ›› Issue (08): 1661-1665.doi: 10.3866/PKU.WHXB201305273

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

Predicting Hypothetical Zeolite Frameworks Using Program FraGen

LU Jun-Ran, LI Yi, YU Ji-Hong, LU Ying   

  1. State Key Laboratory of Inorganic Synthesis and Preparative Chemistry, Jilin University, Changchun 130012, P. R. China
  • Received:2013-03-29 Revised:2013-05-27 Published:2013-07-09
  • Contact: LI Yi E-mail:yili@jlu.edu.cn
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (21001049, 21273098).

Abstract:

Zeolites are microporous materials that have been widely used in various chemical industries. Zeolite structure prediction involves building feasible zeolite frameworks on computers, and can be used as a tool to determine the structures of synthesized zeolites and to identify promising synthetic candidates for future rational synthesis. Although many approaches for zeolite structure prediction have been developed, none of them has proved to be efficient at generating chemically feasible structures. To solve this problem, we developed the computer program FraGen to predict inorganic crystal structures. FraGen is capable of generating atoms in a given unit cell, adjusting the locations of atoms through the parallel tempering Monte Carlo method, and producing chemically feasible crystal structures. In this work, starting from the structure of zeolite AET, we use FraGen to predict a series of novel zeolite structures by controlling the Wyckoff site symmetry of each atom specifically. Compared with previous prediction methods, FraGen can generate more structures that are chemically feasible.

Key words: Zeolite, Structure prediction, Wyckoff site symmetry, LID criteria, Computer simulation, FraGen

MSC2000: 

  • O641