Clustering of carbon dioxide around zinc oxide cluster

Abstract

The clustering and energetics of adsorption of CO2 on zinc oxide cage are investigated using dispersion corrected density functional theoretical method. The gas molecules are adsorbed over the cage by van der Waals interaction. The interaction energy is increased uniformly until the adsorption of twenty-five molecules of CO2 which belongs to the first coordination shell of the cage. A correlation between stabilization energy and the molecular electrostatic potential minimum (Vmin) indicating that less electron rich nature of oxygens of the cage promotes adsorption of CO2. Quantum theory of atoms in molecules analysis substantiated weak interactions between the adsorbed CO2 molecules.