AI Article Synopsis
- Recent studies on interpenetrating isoreticular metal-organic frameworks (IRMOFs) highlight their impressive hydrogen adsorption capabilities at low temperatures and ambient pressures.
- Using grand canonical Monte Carlo simulations, researchers examined how catenation influences hydrogen interactions with these frameworks, pinpointing specific adsorption sites and measuring energy distributions.
- The findings suggest that the small pores created by catenation allow for a denser packing of hydrogen molecules, resulting in higher adsorption capacity compared to non-interpenetrating IRMOFs.
Article Abstract
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.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/jp065819z | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Want AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!