Augmenting the Carbon Dioxide Uptake and Selectivity of Metal–Organic Frameworks by Metal Substitution: Molecular Simulations of LMOF-202

摘要

Metal organic frameworks (MOFs) are promising porous materials for the adsorption of CO_(2.) Here, we report the study of a luminescent MOF (LMOF), called LMOF-202. We have employed Grand Canonical Monte Carlo (GCMC) simulations to understand and explain the adsorption phenomena inside LMOF-202, and based on the phenomena happening at the molecular level, we have varied the metal ions in LMOF-202 to increase the CO_(2) affinity and selectivity of the material. We show that the CO_(2) adsorption capacity and selectivity can be increased by approximately 1.5 times at 1 bar and 298 K by changing the metal ion from Zn to Ba. We also report the feasibility of using this material to capture CO_(2) from flue gas under realistic conditions (1 bar and 298 K). This work shows that LMOF-202 merits further consideration as a carbon capture adsorbent.