Density Functional Theory Studies on the Adsorption of CO2 on Different CaO Surfaces

摘要

Carbon dioxide adsorbed on different kinds of CaO surfaces has been investigated with the help of the first principle density functional theory plane wave calculations.Various possible configurations have been considered and the calculated results showed that CO2was strongly adsorbed by C atom bonded with the CaO(001)and(110)surfaces with adsorption energies of 1.38and 3.22 eV,respectively.The adsorption of CO2molecule on defect surfaces is complicated compared with that on the pristine surfaces.The adsorption energy of CO2absorbed on the CaO(110)surface is larger than that of CaO(001)surface when the type of defect surface is the same.