Affiliation:
1. Department of Chemistry Ulsan National Institute of Science and Technology 50 UNIST‐gil Ulsan 44919 Republic of Korea
2. Graduate School of Carbon Neutrality Ulsan National Institute of Science and Technology 50 UNIST‐gil Ulsan 44919 Republic of Korea
Abstract
AbstractHerein, 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.
Subject
Biomaterials,Biotechnology,General Materials Science,General Chemistry