Predicting hypothetical zeolite frameworks using program FraGen

Jun Ran Lu, Yi Li*, Ji Hong Yu, Ying Lu

*此作品的通讯作者

科研成果: 期刊稿件文章同行评审

4 引用 (Scopus)

摘要

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.

源语言英语
页(从-至)1661-1665
页数5
期刊Wuli Huaxue Xuebao/ Acta Physico - Chimica Sinica
29
8
DOI
出版状态已出版 - 9 7月 2013
已对外发布

指纹

探究 'Predicting hypothetical zeolite frameworks using program FraGen' 的科研主题。它们共同构成独一无二的指纹。

引用此

Lu, J. R., Li, Y., Yu, J. H., & Lu, Y. (2013). Predicting hypothetical zeolite frameworks using program FraGen. Wuli Huaxue Xuebao/ Acta Physico - Chimica Sinica, 29(8), 1661-1665. https://doi.org/10.3866/PKU.WHXB201305273