Unveiling Hidden Zeolitic Imidazolate Frameworks Guided by Intuition‐Based Geometrical Factors
Soochan Lee, Dongsik Nam, D. ChangMo Yang, Wonyoung Choe
Abstract
Herein, synthesizable candidate topologies to form zeolitic imidazolate frameworks (ZIFs) are efficiently identified from over 2 000 000 hypothetical structures in zeolite databases, using structural descriptors extracted from known ZIFs. A combination of intuition-based structural descriptors, such as ring patterns, node numbers, and TOT bridging angles (T = tetrahedral metal nodes in zeolites and ZIFs), is used as data filters to eliminate topologies infeasible for ZIF formation. Carefully chosen structural descriptors facilitate the prediction of plausible ZIF topologies. To investigate potential applications as porous ZIFs, this work performs hydrogen adsorption screening and suggested notable target ZIFs. The collection of new plausible ZIFs, derived from the combined descriptors, will be a structural blueprint for synthetic chemists.