A DFT study on the mechanism of HCl and CO2 capture by CaO

HCl exhibits a preferred interaction with the O atom of CaO (100) surface, with the adsorption energy of −1.85 eV. HCl and CO 2 are in competition with one another at the O site. The presence of HCl inhibits CO 2 adsorption and promotes CO 2 desorption.