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

The adsorption of CO2, and its derivatives, H2CO3, HCO3-, and CO?32-, on Cu2O (111) surface has been investigated by first-principles calculations based on the density functional theory at B3LYP hybrid functional level. The Cu2O (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, H2CO3 was dissociated into an H+ and an HCO?3- ion. Among the CO2 species, HCO?3- was the only activated species on the surface. The results suggest that the reduction of CO2 on Cu2O (111) surface can start from the form of HCO?3-. (C) 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011