Abstract
The density functional theory (DFT) has been used to study the interactions of gaseous CO molecule on (MgO)(12) nano-cage and TM-deposited (MgO)(12) nano clusters; TM = Ni, Pd and Pt. The adsorption properties of CO were analyzed in terms of the adsorption energies (E-ads.), atomic charges (Q), frontier orbital analysis (FOA), the dipole moments (D), molecular electrostatic potentials (MEP) and the densities of states (DOS). Our calculation results show that, CO with its carbon head favors adsorption on TM-deposited (MgO)(12) nano clusters. The depositing of TM atom on (MgO)(12) nano-cage increases its adsorptivity to CO molecule. The depositing of Pt atom on (MgO)(12) nano-cage increases its adsorptivity and electronic sensitivity to CO molecule more than the depositing of Ni and Pd atoms.