Volume 211, 2018

Reducing possible combinations of Wyckoff positions for zeolite structure prediction

Abstract

Zeolites are an important class of tetrahedrally coordinated inorganic materials that have been widely used in many chemical industries as catalysts, adsorbents, and ion-exchangers. To date, over 200 types of zeolite framework have been discovered. Predicting not-yet-discovered zeolite frameworks is of great importance not only for zeolite structure determination but also for the identification of promising synthetic candidates with desirable functions. However, owing to the complexity and diversity of zeolite framework topologies, zeolite structure prediction has been a challenging task for several decades. Many efforts have been devoted towards this end, among which the computer-aided assembly of zeolite framework constituent atoms (T atoms) in predefined Wyckoff positions (WPs) is a promising approach because of its high efficiency in configuration space searching. However, this approach suffers from high computational overheads caused by the large number of possible WP combinations. On the basis of the analysis of known zeolite structures, we find that the site symmetries of many WPs are incompatible with the tetrahedral coordination of T atoms. Moreover, to avoid the formation of chemically unfeasible distorted tetrahedral coordination, T atoms cannot be too “crowded” in some WPs. We define, for the first time, the T atom distribution (TAD) densities for special site symmetries as the numbers of T atoms per special point, per unit length of rotation axes, or per unit area of mirror planes, respectively. By restricting the number of T atoms in every WP so as not to exceed the highest allowed TAD density, WP combinations for zeolite structure prediction can be reduced by 1–4 orders of magnitude. Taking advantage of this discovery, the efficiency of zeolite structure prediction based on the enumeration of WP combinations can be significantly improved.

Graphical abstract: Reducing possible combinations of Wyckoff positions for zeolite structure prediction

Associated articles

Supplementary files

Article information

Article type
Paper
Submitted
19 Feb 2018
Accepted
29 Mar 2018
First published
29 Mar 2018

Faraday Discuss., 2018,211, 541-552

Reducing possible combinations of Wyckoff positions for zeolite structure prediction

J. Wang, Y. Xuan, Y. Ming and Y. Li, Faraday Discuss., 2018, 211, 541 DOI: 10.1039/C8FD00040A

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