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Computer-aided discovery of connected metal-organic frameworks

Cited 71 time in Web of Science Cited 75 time in Scopus

Kwon, Ohmin; Kim, Jin Yeong; Park, Sungbin; Lee, Jae Hwa; Ha, Junsu; Park, Hyunsoo; Moon, Hoi Ri; Kim, Jihan

Issue Date
Nature Publishing Group
Nature Communications, Vol.10, p. 3620
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.
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Related Researcher

  • College of Education
  • Department of Chemistry Education
Research Area Coordination Chemistry, Metal-Organic Frameworks, Porous Materials and Composites


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