The adsorption of CO₂, H₂CO₃, HCO₃⁻ and CO₃²⁻ on Cu₂O (111) surface: First‐principles study

The adsorption of CO 2 , and its derivatives, H 2 CO 3 , HCO , and CO , on Cu 2 O (111) surface has been investigated by first‐principles calculations based on the density functional theory at B3LYP hybrid functional level. The Cu 2 O (111) surface has been modeled using an embedded cluster method,in which the quantum clusters plus some ab initio ion model potentials were inserted in an array of point charges. On the surface, H 2 CO 3 was dissociated into an H + and an HCO ion. Among the CO 2 species, HCO was the only activated species on the surface. The results suggest that the reduction of CO 2 on Cu 2 O (111) surface can start from the form of HCO .