Modeling the Adsorption Behavior of Carbon Dioxide on Zeolites

Abstract

The increasing level of carbon dioxide in the atmosphere caused by fossil fuels consumption has incredibly contributed to climate change. Considering this issue requires a reduction in carbon dioxide emissions and developments in carbon capture technologies. Zeolites have been widely used as adsorbents in separation processes. The study of carbon dioxide adsorption behavior on zeolites has been significantly focused on due to its importance in carbon capture and storage applications due to their properties. The CO2 adsorption capacity and selectivity in zeolite are high which makes it a promising material to be utilized in separating CO2 from gas mixtures. This study investigates the adsorption behavior of zeolites 13X and 4A using molecular simulations. This experiment employs Grand Canonical Monte Carlo (GCMC) simulations to model CO2 adsorption behavior under varying conditions, integrating Coulomb and Lennard- Jones potentials to demonstrate particle interactions. Key aspects such as breakthrough curves, adsorption isotherms and the influence of pore size and cation exchange are discussed. Results indicate that zeolite 13X has a better CO2 adsorption performance compared to zeolite 4A. This research aims to provide insights into optimizing zeolite materials to be more cost-effective, efficient, and sustainable CO2 capture technologies in order to contribute to mitigating global warming.