Molecular Simulation Study of CO2 Adsorption on Lanthanum-Based Metal Organic Framework

Ilham Hutama Putra, Fayza Yulia, Ihsan Ahmad Zulkarnain, Rizky Ruliandini, Agustino Zulys, Takuya Mabuchi, William Gonçalves, Nasruddin

Research output: Contribution to journalArticlepeer-review


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.

Original languageEnglish
Pages (from-to)3007-3014
Number of pages8
JournalRussian Journal of Physical Chemistry A
Issue number13
Publication statusPublished - Dec 2022


  • 2-pyrimidinecarbonitrile ligand
  • adsorption
  • CO capture
  • GCMC/MD simulations
  • La-MOF


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