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; Jihan Kim

doi:10.1038/s41467-019-11629-4

Computer-aided discovery of connected metal-organic frameworks

Nat Commun. 2019 Aug 9;10(1):3620. doi: 10.1038/s41467-019-11629-4.

Authors

Ohmin Kwon¹, Jin Yeong Kim², Sungbin Park², Jae Hwa Lee², Junsu Ha², Hyunsoo Park¹, Hoi Ri Moon³, Jihan Kim⁴

Affiliations

¹ Department of Chemical and Biomolecular Engineering, Korea Advanced Institute of Science and Technology (KAIST), Daejeon, 34141, Republic of Korea.
² Department of Chemistry, School of Natural Science, Ulsan National Institute of Science and Technology (UNIST), Ulsan, 44919, Republic of Korea.
³ Department of Chemistry, School of Natural Science, Ulsan National Institute of Science and Technology (UNIST), Ulsan, 44919, Republic of Korea. hoirimoon@unist.ac.kr.
⁴ Department of Chemical and Biomolecular Engineering, Korea Advanced Institute of Science and Technology (KAIST), Daejeon, 34141, Republic of Korea. jihankim@kaist.ac.kr.

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.