Computational chemistry

Chemistry

Metallurgy

Materials science

Optoelectronics

Physics

Denticity

Dopant

Alkali metal

Sorption

Optics

Quantum mechanics

Charge density

Organic chemistry

Dispersion (optics)

Inorganic chemistry

Physical chemistry

Doping

Adsorption

Density functional theory

Metal

Applied Surface Science

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 surface. Further, charge analysis is conducted, showing a charge transfer fromeach surface to the adsorbate. The comparison of adsorption energies indicates that CO2 and SO2 show stronger adsorption on alkali metal-doped CaO than that on pristine CaO. The metal Csis the preferred dopant for high sorption capacity, whichhave agreat strengthening effect onCO2 and SO2 binding.

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