CO 2 and SO 2 sorption on the alkali metals doped CaO(100)surface: A DFT-D study

The electronic properties of the pristine and alkali metals doped CaO(100) surfaces, as well as their propensity toward CO2 and SO2sorption are studied using the dispersion-corrected density functional theory (DFT-D). Various interaction modes between the acidic gas and surfaces are considered. The results show that the basic oxygen surface sites are active adsorption sites for CO2 and SO2, with monodentate-like coordination formed on each...