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Choe, Wonyoung
Laboratory for Sustainable Future
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Unveiling Hidden Zeolitic Imidazolate Frameworks Guided by Intuition‐Based Geometrical Factors

Author(s)
Lee, SoochanNam, DongsikYang, David ChangMoChoe, Wonyoung
Issued Date
2023-04
DOI
10.1002/smll.202300036
URI
https://scholarworks.unist.ac.kr/handle/201301/62259
Citation
SMALL, v.19, no.15, pp.2300036
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 TOT 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.
Publisher
Wiley - V C H Verlag GmbbH & Co.
ISSN
1613-6810
Keyword (Author)
adsorptionhydrogenmetal–organic frameworkszeolite analogueszeolites
Keyword
METAL-ORGANIC FRAMEWORKSNANOPOROUS MATERIALSINVERSE DESIGNPORE OPENINGSDISCOVERYEFFICIENTDELIVERYZIF-8ALGORITHMSMACHINE

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