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Computational prediction of hetero-interpenetration in metal–organic frameworks
- KwonThese authors contributed equally to this work., Ohmin, Park, Sanghoon, Zhou, Hong-Cai, Kim, Jihan
- Chemical communications 2017 v.53 no.12 pp. 1953-1956
- adsorption, algorithms, chemical reactions, coordination compounds, databases, hydrogen, methane, molecular dynamics, porous media, prediction
- 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.