Graph similarity drives zeolite diffusionless transformations and intergrowth
Author(s)Schwalbe-Koda, Daniel; Jensen, Zach; Olivetti, Elsa A.; Gomez-Bombarelli, Rafael
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Predicting and directing polymorphic transformations is a critical challenge in zeolite synthesis1–3. Interzeolite transformations enable selective crystallization4–7, but are often too complex to be designed by comparing crystal structures. Here, computational and theoretical tools are combined to both exhaustively data mine polymorphic transformations reported in the literature and analyse and explain interzeolite relations. It was found that crystallographic building units are weak predictors of topology interconversion and insufficient to explain intergrowth. By introducing a supercell-invariant metric that compares crystal structures using graph theory, we show that diffusionless (topotactic and reconstructive) transformations occur only between graph-similar pairs. Furthermore, all the known instances of intergrowth occur between either structurally similar or graph similar frameworks. We identify promising pairs to realize diffusionless transformations and intergrowth, with hundreds of low-distance pairs identified among known zeolites, and thousands of hypothetical frameworks connected to known zeolite counterparts. The theory may enable the understanding and control of zeolite polymorphism. ©2019, The Author(s), under exclusive licence to Springer Nature Limited.
DepartmentMassachusetts Institute of Technology. Department of Materials Science and Engineering
Springer Science and Business Media LLC
Schwalbe-Koda, Daniel et al., "Graph similarity drives zeolite diffusionless transformations and intergrowth" Nature Materials 18, 11 (November 2019): 1177–81 10.1038/s41563-019-0486-1 ©2019
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