First-principle calculations of sulfur dioxide adsorption on the palygorskite

Abstract

Abstract This study uses the density functional theory (DFT) method of first-principle to provide theoretical guidance for a deeper understanding of the adsorption performance of palygorskite (PAL). An analysis was conducted to determine the optimal surface configurations and binding sites for SO2 on the PAL (100) surface. The results show that for the SO2/PAL adsorption system, the adsorption energies (-0.13 and -0.10 eV) and charge transfer amounts (0.017 and 0.029 e) at the top and bridge sites are greater than those at the hollow site (0.55 eV and 0.015 e), which determine the steadiest adsorption sites. Moreover, the fermi level is altered by orbitals in SO2, revealing interactions between SO2 and the (100) surface of PAL.