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Moon, Hoi Ri
Functional Inorganic Nanomaterials for Energy Lab (FINE)
Research Interests
  • Inorganic-organic hybrid materials, carbon capture materials, hydrogen storage materials, heterogeneous catalyst

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Computer-aided discovery of connected metal-organic frameworks

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Title
Computer-aided discovery of connected metal-organic frameworks
Author
Kwon, OhminKim, Jin YeongPark, SungbinLee, Jae HwaHa, JunsuPark, HyunsooMoon, Hoi RiKim, Jihan
Issue Date
2019-08
Publisher
NATURE PUBLISHING GROUP
Citation
NATURE COMMUNICATIONS, v.10, pp.3620
Abstract
Composite metal-organic frameworks (MOFs) tend to possess complex interfaces that prevent facile and rational design. Here we present a joint computational/experimental workflow that screens thousands of MOFs and identifies the optimal MOF pairs that can seamlessly connect to one another by taking advantage of the fact that the metal nodes of one MOF can form coordination bonds with the linkers of the second MOF. Six MOF pairs (HKUST-1@MOF-5, HKUST-1@IRMOF-18, UiO-67@HKUST-1, PCN-68@MOF-5, UiO-66@MIL-88B(Fe) and UiO-67@MIL-88C(Fe)) yielded from our theoretical predictions were successfully synthesized, leading to clean single crystalline MOF@MOF, demonstrating the power of our joint workflow. Our work can serve as a starting point to accelerate the discovery of novel MOF composites that can potentially be used for many different applications.
URI
https://scholarworks.unist.ac.kr/handle/201301/27373
URL
https://www.nature.com/articles/s41467-019-11629-4
DOI
10.1038/s41467-019-11629-4
ISSN
2041-1723
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PHY_Journal Papers
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