Computational prediction of hetero-interpenetration in metal-organic frameworks.
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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.
author list (cited authors)
Kwon, O., Park, S., Zhou, H., & Kim, J.
complete list of authors
Kwon, Ohmin||Park, Sanghoon||Zhou, Hong-Cai||Kim, Jihan