Catalytic activity of the first solvation shell in the CO2 hydration reaction

Abstract

The catalytic activity of the first solvation shell for the CO2 hydration reaction has been studied within the ab initio LCAO MO SCF supermolecular approach to determine the significance of the specific solvation sites in lowering the activation barrier. The role of OH- ion replacing some solvent molecules has also been investigated suggesting alternative mechanism of CO2 hydration in alkaline solutions. In addition, the basis set dependence of the activation barrier and basis set superposition effect on barrier lowerings were examined.