Insights into the Adsorption of Carbon Dioxide in Zeolites ITQ-29 and 5A Based on Kinetic Measurements and Molecular Simulations.

ABSTRACT: Understanding the adsorption mechanism is essential for developing efficient technologies to capture carbon dioxide from industrial flue gases. In this work, laboratory measurements, density functional theory calculations, and molecular dynamics simulations were employed to study CO₂ adsorption and diffusion behavior in LTA-type zeolites. The CO₂ adsorption isotherms measured in zeolite 5A are best described by the Toth model. Thermodynamic analysis indicates that the adsorption process is spontaneous and exothermic, with an enthalpy change of -44.04 kJ/mol, an entropy change of -115.23 J/(mol·K), and Gibbs free energy values ranging from -9.68 to -1.03 kJ/mol over the temperature range of 298-373 K. The isosteric heat of CO₂ adsorption decreases from 40.35

SUBMITTER: Elsayed MA 

PROVIDER: S-EPMC12300413 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature