| 초록 |
We developed a computational algorithm that can test whether two different metal-organic frameworks (MOFs) can be interpenetrated. Initially, we selected two prototypical MOFs (i.e. IRMOF-1 and IRMOF-8) as target materials and tested for hetero-interpenetration with 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. The results showed that there were enhancements in gravimetric hydrogen uptakes at 77K for relatively narrow pressure range 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 around 18.8 (57.5) atm for IRMOF-1/PCN-68 (IRMOF-8/PCN-610) compared to the parent MOFs. Also, there were similar behavior for methane uptake at 298K. |
