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Updated: Mar 9, 2026
Author Spotlight: Accelerating Discovery in Microporous Material Chemistry
Published on: October 6, 2023
Computational prediction of hetero-interpenetration in metal-organic frameworks
Ohmin Kwon1, Sanghoon Park1, Hong-Cai Zhou2
1Department of Chemical and Biomolecular Engineering, Korea Advanced Institute of Science and Technology, 291 Daehak-ro Yuseong-gu, Daejeon 305-338, Republic of Korea. jihankim@kaist.ac.kr.
Abstract:
We present a computational algorithm that can screen through a database of metal-organic framework structures and identify materials that lead to hetero-interpenetration with targeted porous materials. Two MOFs (IRMOF-1 and IRMOF-8) were selected as target materials and our algorithm identified PCN-68 and PCN-610 as matching candidates for interpenetration. Molecular simulation results indicate that the interpenetrated MOFs possess enhanced methane and hydrogen adsorption properties compared to the parent materials.
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