(9g) Computational Identification of Hetero-Interpenetrated Porous Materials

We have developed a computational algorithm that can identify whether two different porous materials can hetero-interpenetrate with one another. Initially, two prototypical MOFs (i.e. IRMOF-1 and IRMOF-8) were selected as target materials and tested for hetero-interpenetration against thousands of experimentally synthesized MOFs for matching candidates. As a result, PCN-68 and PCN-610 emerged as suitable candidates respectively in our screening studies. Subsequently, Grand Canonical Monte Carlo (GCMC) simulations were conducted on these hetero-interpenetrated materials to obtain the methane and hydrogen adsorption properties. Our computational results showed that there were enhancements in gravimetric hydrogen uptakes at 77 K for relatively narrow pressure range of less than around 1.5 (4.0) atm for IRMOF-1/PCN-68 (IRMOF-8/PCN-610) and enhancements in volumetric hydrogen uptakes for relatively wider pressure range of up to 18.8 (57.5) atm for IRMOF-1/PCN-68 (IRMOF-8/PCN-610) compared to the parent MOFs. The computational studies here suggest a simple way of identifying new porous materials that can have synergetic properties compared to the two parent materials.