Adsorption of CO2 on Fe-montmorillonite: A density functional theory study

We studied carbon dioxide (CO2) interaction with modified clay mineral (called Fe-montmorillonite) using Density Functional Theory (DFT). Employing the Projector Augmented Wave (PAW) methods with the Generalized Gradient Approximation (GGA), we have investigated the mechanism of CO2 adsorption on Fe-montmorillonite. From the DFT calculation, it was found that the adsorption energy of CO2 on Fe-montmorillonite is −0.38 eV. In addition, the energy gap of 1 eV is observed from the DOS curve analysis.