Computer-aided discovery of connected metal-organic frameworks

Ohmin Kwon, Jin Yeong Kim, Sungbin Park, Jae Hwa Lee, Junsu Ha, Hyunsoo Park, Hoi Ri Moon () and Jihan Kim ()
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Ohmin Kwon: Korea Advanced Institute of Science and Technology (KAIST)
Jin Yeong Kim: Ulsan National Institute of Science and Technology (UNIST)
Sungbin Park: Ulsan National Institute of Science and Technology (UNIST)
Jae Hwa Lee: Ulsan National Institute of Science and Technology (UNIST)
Junsu Ha: Ulsan National Institute of Science and Technology (UNIST)
Hyunsoo Park: Korea Advanced Institute of Science and Technology (KAIST)
Hoi Ri Moon: Ulsan National Institute of Science and Technology (UNIST)
Jihan Kim: Korea Advanced Institute of Science and Technology (KAIST)

Nature Communications, 2019, vol. 10, issue 1, 1-8

Abstract: 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.

Date: 2019
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DOI: 10.1038/s41467-019-11629-4

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