Supersized pores: A new mesoporous metal–organic framework that is mainly composed of Tb3+ ions and tripodal carboxylate ligands has cages of 3.9 and 4.7 nm in diameter (see picture). The evacuated framework is robust and can accommodate gases or ferrocene molecules, as verified by gas‐sorption measurements and luminescence studies.

Among recently synthesized isoreticular metal-organic frameworks (IRMOFs), interpenetrating IRMOFs show high hydrogen adsorption capacities at low temperature and under ambient pressure. However, little is known about the molecular basis of their hydrogen binding properties. In this work, we performed grand canonical Monte Carlo (GCMC) simulations to investigate the effect of catenation on the interactions between hydrogen molecules and IRMOFs. We identified the adsorption sites and analyzed the adsorption energy distributions. The simulation results show that the small pores generated by catenation can play a role to confine the hydrogen molecules more densely, so that the capacity of the interpenetrating IRMOFs could be higher than that of the non-interpenetrating IRMOFs.

No abstract

No abstract