Abstract: The environmental threat caused by CO2 emissions has become a serious concern throughout the world. The porous adsorption using metal-organic frameworks (MOFs) has attracted scientists due to the high feasibility potential for CO2 adsorption application. This study evaluated equilibrium CO2 adsorption with La-MOF using molecular dynamic (MD) and grand canonical Monte-Carlo (GCMC) simulations with La-MOF adsorbent based 2-pyrimidinecarbonitrile ligand to observe the molecular-level details in gas adsorption. The adsorption on La-MOF was observed at the pressure variations of 1–10 atm performed at 263–313 K, producing the CO2 uptakes of 10.47 wt %. The results show the accuracy of potential parameters was used to describe the interaction of adsorbate and adsorbent. Furthermore, RDF of CO2 molecules in La-MOF proved the role of ligands that can absorb more gases at closer distances; while at longer distances, lanthanum atoms play an important role in gas adsorption.
- 2-pyrimidinecarbonitrile ligand
- CO capture
- GCMC/MD simulations