Unraveling metal effects on CO₂ uptake in pyrene-based metal-organic frameworks.

ABSTRACT: Pyrene-based metal-organic frameworks (MOFs) have tremendous potential for various applications. With infinite structural possibilities, the MOF community often relies on simulations to identify the most promising candidates for given applications. Among thousands of reported structures, many exhibit limited reproducibility - in either synthesis, performance, or both - owing to the sensitivity of synthetic conditions. Geometric distortions that may arise in the functional groups of pyrene-based ligands during synthesis and/or activation cannot easily be predicted. This sometimes leads to discrepancies between in silico and experimental results. Here, we investigate a series of pyrene-based MOFs for carbon capture. These structures share the same ligand (1,3,6,8-tetrakis(p-benzoic acid)pyre

SUBMITTER: P Domingues N 

PROVIDER: S-EPMC11814143 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature